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 20:39:03
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 2.41
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 0.189 0.133 0.669- 8 2.33 33 2.36 16 2.38 1 2.39
5 0.062 1.000 0.539- 102 2.39 6 2.40 25 2.40 1 2.41
6 0.188 0.000 0.470- 37 2.31 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.273- 3 2.36 27 2.36
8 0.136 0.003 0.712- 104 2.28 28 2.32 4 2.33
9 0.063 0.375 0.607- 13 2.38 21 2.38 108 2.39 12 2.40
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 0.193 0.367 0.669- 24 2.32 16 2.37 41 2.39 9 2.40
13 0.063 0.254 0.536- 14 2.36 110 2.36 1 2.36 9 2.38
14 0.188 0.250 0.470- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.273- 3 2.36 11 2.36
16 0.230 0.249 0.738- 48 2.35 12 2.37 4 2.38
17 0.059 0.626 0.607- 29 2.37 20 2.37 21 2.38 116 2.41
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 0.191 0.624 0.666- 32 2.32 24 2.32 17 2.37 49 2.42
21 0.062 0.500 0.540- 9 2.38 17 2.38 118 2.40 22 2.41
22 0.188 0.500 0.470- 53 2.32 18 2.35 10 2.35 21 2.41
23 0.063 0.500 0.273- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.32 56 2.33
25 0.060 0.868 0.601- 29 2.34 28 2.36 124 2.39 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 0.875 0.666- 8 2.32 32 2.34 25 2.36 57 2.39
29 0.062 0.745 0.535- 25 2.34 126 2.35 30 2.36 17 2.37
30 0.188 0.750 0.470- 18 2.35 26 2.35 61 2.35 29 2.36
31 0.063 0.750 0.273- 19 2.36 27 2.36
32 0.257 0.750 0.703- 20 2.32 64 2.32 28 2.34
33 0.312 0.119 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 2.40
39 0.313 0.000 0.273- 35 2.36 59 2.36
40 0.500 0.996 0.705- 72 2.32 60 2.34 36 2.34
41 0.313 0.374 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 0.433 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.535- 41 2.35 14 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 0.626 0.595- 61 2.34 53 2.34 52 2.36 20 2.42
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 0.669- 49 2.36 64 2.38 56 2.39 81 2.39
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 2.41
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 61 2.38 28 2.39
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 64 2.36 57 2.36 89 2.39
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 2.37
63 0.313 0.750 0.273- 51 2.36 59 2.36
64 0.402 0.748 0.735- 32 2.32 60 2.36 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 0.118 0.668- 80 2.34 65 2.36 72 2.36 97 2.40
69 0.563 0.999 0.539- 70 2.39 65 2.40 38 2.40 89 2.41
70 0.688 0.000 0.470- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.273- 67 2.36 91 2.36
72 0.645 1.000 0.734- 40 2.32 68 2.36 92 2.38
73 0.563 0.378 0.605- 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 0.693 0.383 0.667- 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- 77 2.35 74 2.35 66 2.35 109 2.36
79 0.563 0.250 0.273- 67 2.36 75 2.36
80 0.748 0.249 0.701- 112 2.32 76 2.33 68 2.34
81 0.564 0.626 0.610- 52 2.39 93 2.39 85 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 0.694 0.628 0.675- 113 2.37 88 2.38 81 2.41 96 2.42
85 0.563 0.503 0.539- 73 2.37 81 2.40 86 2.40 54 2.41
86 0.688 0.500 0.470- 117 2.34 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.273- 75 2.36 83 2.36
88 0.727 0.501 0.736- 120 2.32 76 2.37 84 2.38
89 0.565 0.869 0.603- 93 2.35 92 2.38 60 2.39 69 2.41
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 0.875 0.674- 72 2.38 89 2.38 121 2.39 96 2.42
93 0.563 0.746 0.537- 89 2.35 94 2.37 62 2.37 81 2.39
94 0.688 0.750 0.470- 82 2.35 90 2.35 125 2.37 93 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.728 0.753 0.741- 128 2.41 92 2.42 84 2.42 129 2.47
97 0.813 0.119 0.602- 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 0.131 0.669- 104 2.34 112 2.36 97 2.37 1 2.38
101 0.812 0.998 0.534- 121 2.33 70 2.33 97 2.33 102 2.34
102 0.938 0.000 0.470- 101 2.34 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.273- 99 2.36 123 2.36
104 0.987 0.001 0.716- 8 2.28 124 2.33 100 2.34
105 0.812 0.376 0.595- 109 2.35 117 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 0.931 0.369 0.667- 120 2.33 112 2.36 105 2.38 9 2.39
109 0.813 0.246 0.535- 105 2.35 110 2.36 78 2.36 97 2.39
110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.273- 99 2.36 107 2.36
112 0.893 0.250 0.733- 80 2.32 108 2.36 100 2.36
113 0.810 0.630 0.601- 125 2.35 84 2.37 117 2.37 116 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 0.932 0.633 0.674- 120 2.32 128 2.38 113 2.40 17 2.41
117 0.812 0.505 0.535- 86 2.34 105 2.35 118 2.35 113 2.37
118 0.938 0.500 0.470- 106 2.35 114 2.35 117 2.35 21 2.40
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.872 0.500 0.703- 88 2.32 116 2.32 108 2.33
121 0.810 0.881 0.604- 101 2.33 124 2.37 92 2.39 125 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 0.936 0.873 0.670- 104 2.33 128 2.37 121 2.37 25 2.39
125 0.812 0.756 0.537- 113 2.35 94 2.37 126 2.37 121 2.39
126 0.938 0.750 0.470- 114 2.35 122 2.35 29 2.35 125 2.37
127 0.813 0.750 0.273- 115 2.36 123 2.36
128 0.885 0.756 0.734- 132 1.50 124 2.37 116 2.38 96 2.41
129 0.715 0.745 0.859- 131 1.50 130 1.51 133 1.52 96 2.47
130 0.763 0.663 0.879- 129 1.51
131 0.621 0.738 0.878- 129 1.50
132 0.908 0.764 0.803- 128 1.50
133 0.755 0.816 0.900- 129 1.52
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.062661470 0.130507280 0.602618400
0.187638090 0.125330420 0.405044040
0.062638090 0.125330420 0.339249990
0.189464250 0.132806180 0.669193780
0.062387340 0.999793240 0.538937810
0.187638090 0.000330420 0.470076650
0.062638090 0.000330420 0.273407180
0.135684660 0.003249580 0.711978130
0.062632670 0.375027150 0.606519600
0.187638090 0.375330420 0.405044040
0.062638090 0.375330420 0.339249990
0.193069040 0.366840740 0.669122660
0.062640960 0.254018060 0.535524060
0.187638090 0.250330420 0.470076650
0.062638090 0.250330420 0.273407180
0.229662030 0.249458290 0.737874180
0.059068840 0.625516680 0.606625360
0.187638090 0.625330420 0.405044040
0.062638090 0.625330420 0.339249990
0.191067990 0.623633510 0.665852210
0.062101030 0.500235180 0.539584360
0.187638090 0.500330420 0.470076650
0.062638090 0.500330420 0.273407180
0.256903700 0.496495740 0.701495950
0.060203960 0.868289440 0.601313220
0.187638090 0.875330420 0.405044040
0.062638090 0.875330420 0.339249990
0.186187210 0.874884320 0.666150650
0.062341980 0.745430400 0.535377780
0.187638090 0.750330420 0.470076650
0.062638090 0.750330420 0.273407180
0.257164240 0.749620930 0.702707760
0.311516100 0.119421870 0.600835490
0.437638090 0.125330420 0.405044040
0.312638090 0.125330420 0.339249990
0.439096170 0.124979730 0.664602940
0.312382620 0.000784240 0.531916770
0.437638090 0.000330420 0.470076650
0.312638090 0.000330420 0.273407180
0.500019830 0.996455820 0.704704770
0.312821150 0.374432150 0.596110180
0.437638090 0.375330420 0.405044040
0.312638090 0.375330420 0.339249990
0.433444140 0.383803660 0.667838140
0.312192190 0.246090850 0.535161220
0.437638090 0.250330420 0.470076650
0.312638090 0.250330420 0.273407180
0.374857520 0.253067440 0.703123560
0.315813140 0.626327520 0.595359310
0.437638090 0.625330420 0.405044040
0.312638090 0.625330420 0.339249990
0.431442220 0.624498960 0.669486020
0.312905030 0.500184970 0.532361170
0.437638090 0.500330420 0.470076650
0.312638090 0.500330420 0.273407180
0.400997390 0.502283690 0.736506770
0.313274340 0.881516610 0.600646050
0.437638090 0.875330420 0.405044040
0.312638090 0.875330420 0.339249990
0.436104780 0.867592950 0.668098560
0.312848570 0.754679800 0.534912940
0.437638090 0.750330420 0.470076650
0.312638090 0.750330420 0.273407180
0.402031490 0.748046620 0.734801230
0.564054500 0.131659600 0.598959690
0.687638090 0.125330420 0.405044040
0.562638090 0.125330420 0.339249990
0.684782160 0.118498750 0.667862350
0.563128060 0.999077970 0.538523990
0.687638090 0.000330420 0.470076650
0.562638090 0.000330420 0.273407180
0.645346450 0.999952340 0.733986010
0.562821390 0.377546200 0.605322820
0.687638090 0.375330420 0.405044040
0.562638090 0.375330420 0.339249990
0.693091210 0.382874010 0.666887450
0.562874960 0.255984850 0.535104080
0.687638090 0.250330420 0.470076650
0.562638090 0.250330420 0.273407180
0.748319150 0.249284530 0.701359110
0.564446690 0.626022320 0.610153560
0.687638090 0.625330420 0.405044040
0.562638090 0.625330420 0.339249990
0.693603270 0.627687680 0.675430680
0.563008360 0.503216590 0.539405820
0.687638090 0.500330420 0.470076650
0.562638090 0.500330420 0.273407180
0.727267800 0.500743540 0.735745940
0.564850440 0.869134860 0.603359060
0.687638090 0.875330420 0.405044040
0.562638090 0.875330420 0.339249990
0.686473490 0.875002310 0.674150110
0.562830510 0.745801620 0.536781290
0.687638090 0.750330420 0.470076650
0.562638090 0.750330420 0.273407180
0.728170120 0.753454650 0.740880300
0.812727020 0.118780570 0.602053620
0.937638090 0.125330420 0.405044040
0.812638090 0.125330420 0.339249990
0.936519590 0.130707730 0.669161370
0.812289300 0.998276960 0.533862690
0.937638090 0.000330420 0.470076650
0.812638090 0.000330420 0.273407180
0.987461860 0.001498790 0.715535050
0.812139230 0.375618490 0.594513280
0.937638090 0.375330420 0.405044040
0.812638090 0.375330420 0.339249990
0.931177750 0.369459640 0.667300960
0.812710270 0.245680870 0.535422550
0.937638090 0.250330420 0.470076650
0.812638090 0.250330420 0.273407180
0.893320300 0.250177780 0.733187470
0.810117430 0.630173200 0.601262680
0.937638090 0.625330420 0.405044040
0.812638090 0.625330420 0.339249990
0.931620790 0.632947550 0.673642150
0.812215420 0.505006780 0.534623040
0.937638090 0.500330420 0.470076650
0.812638090 0.500330420 0.273407180
0.871545300 0.500153980 0.703298280
0.809599440 0.880665030 0.604463070
0.937638090 0.875330420 0.405044040
0.812638090 0.875330420 0.339249990
0.935728410 0.873002380 0.669667440
0.812449530 0.755532090 0.536598940
0.937638090 0.750330420 0.470076650
0.812638090 0.750330420 0.273407180
0.884756720 0.756270900 0.733666660
0.715154020 0.744658960 0.858740610
0.762529260 0.663240380 0.878972870
0.621138560 0.737887240 0.878128110
0.908140890 0.764399660 0.803461320
0.754554600 0.816058660 0.899945980
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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47 47
48 48
49 49
50 50
51 51
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53 53
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55 55
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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)
0.06266147 0.13050728 0.60261840
0.18763809 0.12533042 0.40504404
0.06263809 0.12533042 0.33924999
0.18946425 0.13280618 0.66919378
0.06238734 0.99979324 0.53893781
0.18763809 0.00033042 0.47007665
0.06263809 0.00033042 0.27340718
0.13568466 0.00324958 0.71197813
0.06263267 0.37502715 0.60651960
0.18763809 0.37533042 0.40504404
0.06263809 0.37533042 0.33924999
0.19306904 0.36684074 0.66912266
0.06264096 0.25401806 0.53552406
0.18763809 0.25033042 0.47007665
0.06263809 0.25033042 0.27340718
0.22966203 0.24945829 0.73787418
0.05906884 0.62551668 0.60662536
0.18763809 0.62533042 0.40504404
0.06263809 0.62533042 0.33924999
0.19106799 0.62363351 0.66585221
0.06210103 0.50023518 0.53958436
0.18763809 0.50033042 0.47007665
0.06263809 0.50033042 0.27340718
0.25690370 0.49649574 0.70149595
0.06020396 0.86828944 0.60131322
0.18763809 0.87533042 0.40504404
0.06263809 0.87533042 0.33924999
0.18618721 0.87488432 0.66615065
0.06234198 0.74543040 0.53537778
0.18763809 0.75033042 0.47007665
0.06263809 0.75033042 0.27340718
0.25716424 0.74962093 0.70270776
0.31151610 0.11942187 0.60083549
0.43763809 0.12533042 0.40504404
0.31263809 0.12533042 0.33924999
0.43909617 0.12497973 0.66460294
0.31238262 0.00078424 0.53191677
0.43763809 0.00033042 0.47007665
0.31263809 0.00033042 0.27340718
0.50001983 0.99645582 0.70470477
0.31282115 0.37443215 0.59611018
0.43763809 0.37533042 0.40504404
0.31263809 0.37533042 0.33924999
0.43344414 0.38380366 0.66783814
0.31219219 0.24609085 0.53516122
0.43763809 0.25033042 0.47007665
0.31263809 0.25033042 0.27340718
0.37485752 0.25306744 0.70312356
0.31581314 0.62632752 0.59535931
0.43763809 0.62533042 0.40504404
0.31263809 0.62533042 0.33924999
0.43144222 0.62449896 0.66948602
0.31290503 0.50018497 0.53236117
0.43763809 0.50033042 0.47007665
0.31263809 0.50033042 0.27340718
0.40099739 0.50228369 0.73650677
0.31327434 0.88151661 0.60064605
0.43763809 0.87533042 0.40504404
0.31263809 0.87533042 0.33924999
0.43610478 0.86759295 0.66809856
0.31284857 0.75467980 0.53491294
0.43763809 0.75033042 0.47007665
0.31263809 0.75033042 0.27340718
0.40203149 0.74804662 0.73480123
0.56405450 0.13165960 0.59895969
0.68763809 0.12533042 0.40504404
0.56263809 0.12533042 0.33924999
0.68478216 0.11849875 0.66786235
0.56312806 0.99907797 0.53852399
0.68763809 0.00033042 0.47007665
0.56263809 0.00033042 0.27340718
0.64534645 0.99995234 0.73398601
0.56282139 0.37754620 0.60532282
0.68763809 0.37533042 0.40504404
0.56263809 0.37533042 0.33924999
0.69309121 0.38287401 0.66688745
0.56287496 0.25598485 0.53510408
0.68763809 0.25033042 0.47007665
0.56263809 0.25033042 0.27340718
0.74831915 0.24928453 0.70135911
0.56444669 0.62602232 0.61015356
0.68763809 0.62533042 0.40504404
0.56263809 0.62533042 0.33924999
0.69360327 0.62768768 0.67543068
0.56300836 0.50321659 0.53940582
0.68763809 0.50033042 0.47007665
0.56263809 0.50033042 0.27340718
0.72726780 0.50074354 0.73574594
0.56485044 0.86913486 0.60335906
0.68763809 0.87533042 0.40504404
0.56263809 0.87533042 0.33924999
0.68647349 0.87500231 0.67415011
0.56283051 0.74580162 0.53678129
0.68763809 0.75033042 0.47007665
0.56263809 0.75033042 0.27340718
0.72817012 0.75345465 0.74088030
0.81272702 0.11878057 0.60205362
0.93763809 0.12533042 0.40504404
0.81263809 0.12533042 0.33924999
0.93651959 0.13070773 0.66916137
0.81228930 0.99827696 0.53386269
0.93763809 0.00033042 0.47007665
0.81263809 0.00033042 0.27340718
0.98746186 0.00149879 0.71553505
0.81213923 0.37561849 0.59451328
0.93763809 0.37533042 0.40504404
0.81263809 0.37533042 0.33924999
0.93117775 0.36945964 0.66730096
0.81271027 0.24568087 0.53542255
0.93763809 0.25033042 0.47007665
0.81263809 0.25033042 0.27340718
0.89332030 0.25017778 0.73318747
0.81011743 0.63017320 0.60126268
0.93763809 0.62533042 0.40504404
0.81263809 0.62533042 0.33924999
0.93162079 0.63294755 0.67364215
0.81221542 0.50500678 0.53462304
0.93763809 0.50033042 0.47007665
0.81263809 0.50033042 0.27340718
0.87154530 0.50015398 0.70329828
0.80959944 0.88066503 0.60446307
0.93763809 0.87533042 0.40504404
0.81263809 0.87533042 0.33924999
0.93572841 0.87300238 0.66966744
0.81244953 0.75553209 0.53659894
0.93763809 0.75033042 0.47007665
0.81263809 0.75033042 0.27340718
0.88475672 0.75627090 0.73366666
0.71515402 0.74465896 0.85874061
0.76252926 0.66324038 0.87897287
0.62113856 0.73788724 0.87812811
0.90814089 0.76439966 0.80346132
0.75455460 0.81605866 0.89994598
position of ions in cartesian coordinates (Angst):
0.96254785 2.00473277 12.57177685
2.88232371 1.92521061 8.44999636
0.96218871 1.92521061 7.07740615
2.91037550 2.04004636 13.96066710
0.95833692 15.35790394 11.24327748
2.88232371 0.00507561 9.80670147
0.96218871 0.00507561 5.70379872
2.08426292 0.04991706 14.85323079
0.96210545 5.76082205 12.65316337
2.88232371 5.76548061 8.44999636
0.96218871 5.76548061 7.07740615
2.96574897 5.63506995 13.95918340
0.96223280 3.90199174 11.17206010
2.88232371 3.84534561 9.80670147
0.96218871 3.84534561 5.70379872
3.52785682 3.83194875 15.39347211
0.90736118 9.60861176 12.65536973
2.88232371 9.60575061 8.44999636
0.96218871 9.60575061 7.07740615
2.93501068 9.57968424 13.89095554
0.95393889 7.68415262 11.25676575
2.88232371 7.68561561 9.80670147
0.96218871 7.68561561 5.70379872
3.94631829 7.62671078 14.63455239
0.92479785 13.33786355 12.54454829
2.88232371 13.44602061 8.44999636
0.96218871 13.44602061 7.07740615
2.86003663 13.43916803 13.89718157
0.95764014 11.45061601 11.16900842
2.88232371 11.52588561 9.80670147
0.96218871 11.52588561 5.70379872
3.95032046 11.51498708 14.65983307
4.78522373 1.83444890 12.53458193
6.72259371 1.92521061 8.44999636
4.80245871 1.92521061 7.07740615
6.74499140 1.91982363 13.86489337
4.79853442 0.01204677 11.09680510
6.72259371 0.00507561 9.80670147
4.80245871 0.00507561 5.70379872
7.68084461 15.30663757 14.70149454
4.80527071 5.75168221 12.43600289
6.72259371 5.76548061 8.44999636
4.80245871 5.76548061 7.07740615
6.65817011 5.89563873 13.93238585
4.79560921 3.78022123 11.16449056
6.72259371 3.84534561 9.80670147
4.80245871 3.84534561 5.70379872
5.75821635 3.88738919 14.66850746
4.85123091 9.62106714 12.42033830
6.72259371 9.60575061 8.44999636
4.80245871 9.60575061 7.07740615
6.62741846 9.59297848 13.96676379
4.80655920 7.68338134 11.10607614
6.72259371 7.68561561 9.80670147
4.80245871 7.68561561 5.70379872
6.15975299 7.71561994 15.36494532
4.81223220 13.54104717 12.53062984
6.72259371 13.44602061 8.44999636
4.80245871 13.44602061 7.07740615
6.69904041 13.32716471 13.93781871
4.80569191 11.59269678 11.15931096
6.72259371 11.52588561 9.80670147
4.80245871 11.52588561 5.70379872
6.17563788 11.49080397 15.32936448
8.66448630 2.02243365 12.49544914
10.56286371 1.92521061 8.44999636
8.64272871 1.92521061 7.07740615
10.51899354 1.82026878 13.93289092
8.65025518 15.34691662 11.23464440
10.56286371 0.00507561 9.80670147
8.64272871 0.00507561 5.70379872
9.91321845 15.36034789 15.31235742
8.64554440 5.79951738 12.62819625
10.56286371 5.76548061 8.44999636
8.64272871 5.76548061 7.07740615
10.64662952 5.88135830 13.91255263
8.64636729 3.93220376 11.16329851
10.56286371 3.84534561 9.80670147
8.64272871 3.84534561 5.70379872
11.49499033 3.82927961 14.63169764
8.67051076 9.61637894 12.72897476
10.56286371 9.60575061 8.44999636
8.64272871 9.60575061 7.07740615
10.65449532 9.64196067 14.09078081
8.64841646 7.72995030 11.25304106
10.56286371 7.68561561 9.80670147
8.64272871 7.68561561 5.70379872
11.17161886 7.69196158 15.34907294
8.67671280 13.35085012 12.58722844
10.56286371 13.44602061 8.44999636
8.64272871 13.44602061 7.07740615
10.54497420 13.44098048 14.06406566
8.64568449 11.45631835 11.19828833
10.56286371 11.52588561 9.80670147
8.64272871 11.52588561 5.70379872
11.18547947 11.57387716 15.45618555
12.48436477 1.82459784 12.55999446
14.40313371 1.92521061 8.44999636
12.48299871 1.92521061 7.07740615
14.38595234 2.00781190 13.95999097
12.47764092 15.33461224 11.13740073
14.40313371 0.00507561 9.80670147
12.48299871 0.00507561 5.70379872
15.16848063 0.02302303 14.92743497
12.47533568 5.76990567 12.40268849
14.40313371 5.76548061 8.44999636
12.48299871 5.76548061 7.07740615
14.30389591 5.67529909 13.92117924
12.48410747 3.77392350 11.16994240
14.40313371 3.84534561 9.80670147
12.48299871 3.84534561 5.70379872
13.72236459 3.84300089 15.29569834
12.44427865 9.68014094 12.54349393
14.40313371 9.60575061 8.44999636
12.48299871 9.60575061 7.07740615
14.31070148 9.72275795 14.05346864
12.47650604 7.75744955 11.15326309
14.40313371 7.68561561 9.80670147
12.48299871 7.68561561 5.70379872
13.38787708 7.68290530 14.67215245
12.43632177 13.52796598 12.61026021
14.40313371 13.44602061 8.44999636
12.48299871 13.44602061 7.07740615
14.37379896 13.41025940 13.97054856
12.48010223 11.60578888 11.19448416
14.40313371 11.52588561 9.80670147
12.48299871 11.52588561 5.70379872
13.59081876 11.61713780 15.30569517
10.98553811 11.43876586 17.91497791
11.71327297 10.18808854 18.33706170
9.54135911 11.33474492 18.31943838
13.95002486 11.74200433 16.76174578
11.59077357 12.53554236 18.77460104
--------------------------------------------------------------------------------------------------------
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 170291. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12480. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0002: 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 1594
Maximum index for augmentation-charges 521 (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 0.0402: real time 0.0417
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.1671: real time 2.1735
SETDIJ: cpu time 0.0671: real time 0.0670
EDDAV: cpu time 11.6275: real time 11.7454
DOS: cpu time 0.0014: real time 0.0014
--------------------------------------------
LOOP: cpu time 13.8674: real time 13.9915
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1530244E+04 (-0.1224818E+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 = 25715.16885601
-Hartree energ DENC = -38281.21258252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39795281
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00048864
eigenvalues EBANDS = -419.09480247
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1530.24395325 eV
energy without entropy = 1530.24346462 energy(sigma->0) = 1530.24379037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.6160: real time 13.6567
DOS: cpu time 0.0013: real time 0.0013
--------------------------------------------
LOOP: cpu time 13.6182: real time 13.6590
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2027778E+04 (-0.1943079E+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 = 25715.16885601
-Hartree energ DENC = -38281.21258252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39795281
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.04527123
eigenvalues EBANDS = -2446.91742429
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.53388597 eV
energy without entropy = -497.57915721 energy(sigma->0) = -497.54897639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.1074: real time 13.1358
DOS: cpu time 0.0011: real time 0.0011
--------------------------------------------
LOOP: cpu time 13.1091: real time 13.1376
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1689882E+03 (-0.1645369E+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 = 25715.16885601
-Hartree energ DENC = -38281.21258252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39795281
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26935889
eigenvalues EBANDS = -2615.59095114
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.52204295 eV
energy without entropy = -666.25268406 energy(sigma->0) = -666.43225665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------