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 20:39:02
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.064 0.131 0.601- 13 2.34 100 2.37 4 2.40 5 2.41
2 0.188 0.125 0.403- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.191 0.134 0.668- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.001 0.537- 6 2.39 102 2.40 25 2.40 1 2.41
6 0.188 0.000 0.468- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.272- 3 2.36 27 2.36
8 0.129 0.004 0.705- 104 2.31 4 2.33 28 2.34
9 0.064 0.375 0.605- 21 2.37 13 2.38 108 2.38 12 2.39
10 0.188 0.375 0.403- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.668- 24 2.32 16 2.38 41 2.39 9 2.39
13 0.063 0.254 0.534- 1 2.34 14 2.36 110 2.36 9 2.38
14 0.188 0.250 0.468- 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 0.249 0.739- 48 2.36 12 2.38 4 2.38
17 0.063 0.624 0.602- 21 2.36 29 2.36 116 2.37 20 2.37
18 0.188 0.625 0.403- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.337- 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 0.498 0.537- 17 2.36 9 2.37 22 2.39 118 2.39
22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.272- 11 2.36 19 2.36
24 0.258 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.599- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.403- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.664- 8 2.34 32 2.34 25 2.36 57 2.37
29 0.062 0.746 0.533- 25 2.33 126 2.35 30 2.35 17 2.36
30 0.188 0.750 0.468- 29 2.35 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.272- 19 2.36 27 2.36
32 0.258 0.750 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.599- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.403- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.663- 40 2.35 48 2.35 65 2.36 33 2.37
37 0.312 0.001 0.530- 6 2.31 33 2.32 38 2.32 57 2.33
38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.38
39 0.313 0.000 0.272- 35 2.36 59 2.36
40 0.500 0.997 0.705- 60 2.34 72 2.34 36 2.35
41 0.313 0.374 0.595- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.403- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.337- 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 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 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 0.374 0.253 0.702- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.594- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.403- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.337- 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 0.468- 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 0.881 0.599- 37 2.33 60 2.36 28 2.37 61 2.38
58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.667- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.754 0.533- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.468- 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 0.402 0.748 0.734- 32 2.33 60 2.37 52 2.39
65 0.564 0.131 0.598- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.403- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.683 0.117 0.668- 80 2.33 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.536- 38 2.38 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.272- 67 2.36 91 2.36
72 0.645 0.001 0.739- 40 2.34 68 2.38 92 2.38
73 0.563 0.377 0.604- 85 2.37 77 2.38 44 2.38 76 2.38
74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.384 0.666- 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 0.468- 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 0.742 0.249 0.701- 112 2.31 76 2.32 68 2.33
81 0.561 0.624 0.606- 85 2.38 93 2.38 84 2.39 52 2.39
82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.617 0.666- 96 2.33 113 2.37 81 2.39 88 2.40
85 0.562 0.501 0.537- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.468- 117 2.32 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.272- 75 2.36 83 2.36
88 0.724 0.500 0.739- 120 2.35 76 2.39 84 2.40
89 0.562 0.870 0.600- 93 2.34 92 2.36 60 2.40 69 2.40
90 0.688 0.875 0.403- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.683 0.884 0.669- 96 2.33 89 2.36 72 2.38 121 2.40
93 0.563 0.746 0.535- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.468- 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 0.734 0.751 0.708- 128 2.29 84 2.33 92 2.33
97 0.813 0.119 0.603- 101 2.36 100 2.39 68 2.40 109 2.40
98 0.938 0.125 0.403- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.940 0.122 0.669- 112 2.35 104 2.36 1 2.37 97 2.39
101 0.813 0.000 0.532- 102 2.33 70 2.33 97 2.36 121 2.38
102 0.938 0.000 0.468- 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 0.983 0.001 0.732- 8 2.31 124 2.35 100 2.36
105 0.811 0.374 0.593- 117 2.34 109 2.35 76 2.37 108 2.39
106 0.938 0.375 0.403- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.369 0.665- 112 2.33 120 2.33 9 2.38 105 2.39
109 0.813 0.244 0.534- 105 2.35 110 2.36 78 2.37 97 2.40
110 0.938 0.250 0.468- 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 0.890 0.247 0.722- 80 2.31 108 2.33 100 2.35
113 0.810 0.627 0.593- 125 2.34 117 2.34 84 2.37 116 2.39
114 0.938 0.625 0.403- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.625 0.664- 128 2.32 120 2.34 17 2.37 113 2.39
117 0.812 0.500 0.531- 86 2.32 118 2.32 105 2.34 113 2.34
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.272- 107 2.36 115 2.36
120 0.867 0.497 0.700- 108 2.33 116 2.34 88 2.35
121 0.812 0.880 0.604- 101 2.38 124 2.40 92 2.40 125 2.40
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.942 0.882 0.668- 128 2.33 104 2.35 25 2.36 121 2.40
125 0.812 0.756 0.534- 113 2.34 94 2.36 126 2.36 121 2.40
126 0.938 0.750 0.468- 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 0.754 0.708- 96 2.29 116 2.32 124 2.33
129 0.753 0.756 0.903- 132 1.48 133 1.49 130 1.50 131 1.51
130 0.779 0.662 0.907- 129 1.50
131 0.664 0.763 0.874- 129 1.51
132 0.817 0.804 0.863- 129 1.48
133 0.754 0.790 0.970- 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)
0.063581220 0.131136490 0.601064100
0.187548330 0.125115650 0.403270010
0.062548330 0.125115650 0.337475960
0.190706860 0.133755880 0.667880910
0.062625540 0.000576170 0.536885910
0.187548330 0.000115650 0.468302620
0.062548330 0.000115650 0.271633150
0.128785120 0.004328210 0.704539930
0.064370760 0.374739450 0.604716270
0.187548330 0.375115650 0.403270010
0.062548330 0.375115650 0.337475960
0.193674660 0.366196900 0.668457150
0.062708480 0.253513780 0.533997350
0.187548330 0.250115650 0.468302620
0.062548330 0.250115650 0.271633150
0.229231010 0.249303070 0.738572220
0.063047820 0.623709890 0.602062050
0.187548330 0.625115650 0.403270010
0.062548330 0.625115650 0.337475960
0.192076640 0.622852520 0.664760550
0.062852220 0.498437820 0.536580320
0.187548330 0.500115650 0.468302620
0.062548330 0.500115650 0.271633150
0.257550930 0.495583940 0.701327740
0.062303480 0.868598890 0.598565970
0.187548330 0.875115650 0.403270010
0.062548330 0.875115650 0.337475960
0.187422870 0.875069520 0.664354060
0.062422740 0.745830260 0.533048190
0.187548330 0.750115650 0.468302620
0.062548330 0.750115650 0.271633150
0.257610290 0.749593110 0.701517260
0.311571030 0.119682290 0.598929980
0.437548330 0.125115650 0.403270010
0.312548330 0.125115650 0.337475960
0.438541730 0.124768350 0.663292810
0.312391120 0.000949090 0.530396360
0.437548330 0.000115650 0.468302620
0.312548330 0.000115650 0.271633150
0.499782760 0.996541660 0.704510050
0.312718780 0.374335640 0.594853520
0.437548330 0.375115650 0.403270010
0.312548330 0.375115650 0.337475960
0.433041160 0.383939390 0.666995350
0.312148140 0.246384360 0.533432850
0.437548330 0.250115650 0.468302620
0.312548330 0.250115650 0.271633150
0.374493440 0.252938200 0.702329010
0.316093300 0.626259010 0.593879670
0.437548330 0.625115650 0.403270010
0.312548330 0.625115650 0.337475960
0.430215720 0.623719520 0.668780790
0.312767800 0.500027920 0.530972980
0.437548330 0.500115650 0.468302620
0.312548330 0.500115650 0.271633150
0.401453650 0.501912690 0.736953480
0.313731500 0.881453120 0.598895020
0.437548330 0.875115650 0.403270010
0.312548330 0.875115650 0.337475960
0.435602860 0.868032810 0.667082160
0.312857690 0.754392770 0.533373680
0.437548330 0.750115650 0.468302620
0.312548330 0.750115650 0.271633150
0.402274410 0.748085700 0.734456670
0.563961860 0.131463240 0.597897900
0.687548330 0.125115650 0.403270010
0.562548330 0.125115650 0.337475960
0.683424550 0.116617030 0.667979630
0.562446330 0.000300210 0.536211030
0.687548330 0.000115650 0.468302620
0.562548330 0.000115650 0.271633150
0.644989960 0.000874700 0.738528540
0.562550980 0.377324610 0.604257520
0.687548330 0.375115650 0.403270010
0.562548330 0.375115650 0.337475960
0.692842380 0.383683020 0.666145430
0.562822080 0.255631380 0.533859710
0.687548330 0.250115650 0.468302620
0.562548330 0.250115650 0.271633150
0.742367700 0.248808840 0.700884490
0.560595900 0.624238230 0.605881020
0.687548330 0.625115650 0.403270010
0.562548330 0.625115650 0.337475960
0.692222280 0.616557990 0.666349600
0.562063400 0.501336970 0.536686740
0.687548330 0.500115650 0.468302620
0.562548330 0.500115650 0.271633150
0.723841130 0.499846890 0.739195830
0.561966810 0.870132790 0.599801880
0.687548330 0.875115650 0.403270010
0.562548330 0.875115650 0.337475960
0.683333410 0.884180630 0.668742570
0.562523530 0.745694510 0.534695080
0.687548330 0.750115650 0.468302620
0.562548330 0.750115650 0.271633150
0.733587930 0.751052700 0.707543480
0.812645870 0.119116090 0.603278150
0.937548330 0.125115650 0.403270010
0.812548330 0.125115650 0.337475960
0.940125090 0.121692660 0.668546470
0.812836900 0.000175060 0.531607040
0.937548330 0.000115650 0.468302620
0.812548330 0.000115650 0.271633150
0.982717560 0.001224830 0.731676100
0.811148660 0.374285000 0.593426120
0.937548330 0.375115650 0.403270010
0.812548330 0.375115650 0.337475960
0.932963810 0.369273180 0.664953460
0.812849810 0.244319760 0.534196760
0.937548330 0.250115650 0.468302620
0.812548330 0.250115650 0.271633150
0.889768670 0.246634540 0.722357450
0.809896280 0.626897400 0.593453600
0.937548330 0.625115650 0.403270010
0.812548330 0.625115650 0.337475960
0.933137740 0.625321500 0.663568140
0.812396840 0.500445590 0.530603420
0.937548330 0.500115650 0.468302620
0.812548330 0.500115650 0.271633150
0.867078760 0.497462330 0.699793030
0.812104010 0.880376180 0.603720920
0.937548330 0.875115650 0.403270010
0.812548330 0.875115650 0.337475960
0.941675760 0.882016960 0.667761660
0.812408040 0.756108790 0.534028810
0.937548330 0.750115650 0.468302620
0.812548330 0.750115650 0.271633150
0.882439690 0.753639290 0.708257190
0.753499360 0.756092500 0.903153250
0.778864120 0.661963520 0.907120740
0.663547580 0.763062280 0.874437280
0.816773840 0.804239330 0.863167930
0.753975760 0.790162320 0.969986220
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)
0.06358122 0.13113649 0.60106410
0.18754833 0.12511565 0.40327001
0.06254833 0.12511565 0.33747596
0.19070686 0.13375588 0.66788091
0.06262554 0.00057617 0.53688591
0.18754833 0.00011565 0.46830262
0.06254833 0.00011565 0.27163315
0.12878512 0.00432821 0.70453993
0.06437076 0.37473945 0.60471627
0.18754833 0.37511565 0.40327001
0.06254833 0.37511565 0.33747596
0.19367466 0.36619690 0.66845715
0.06270848 0.25351378 0.53399735
0.18754833 0.25011565 0.46830262
0.06254833 0.25011565 0.27163315
0.22923101 0.24930307 0.73857222
0.06304782 0.62370989 0.60206205
0.18754833 0.62511565 0.40327001
0.06254833 0.62511565 0.33747596
0.19207664 0.62285252 0.66476055
0.06285222 0.49843782 0.53658032
0.18754833 0.50011565 0.46830262
0.06254833 0.50011565 0.27163315
0.25755093 0.49558394 0.70132774
0.06230348 0.86859889 0.59856597
0.18754833 0.87511565 0.40327001
0.06254833 0.87511565 0.33747596
0.18742287 0.87506952 0.66435406
0.06242274 0.74583026 0.53304819
0.18754833 0.75011565 0.46830262
0.06254833 0.75011565 0.27163315
0.25761029 0.74959311 0.70151726
0.31157103 0.11968229 0.59892998
0.43754833 0.12511565 0.40327001
0.31254833 0.12511565 0.33747596
0.43854173 0.12476835 0.66329281
0.31239112 0.00094909 0.53039636
0.43754833 0.00011565 0.46830262
0.31254833 0.00011565 0.27163315
0.49978276 0.99654166 0.70451005
0.31271878 0.37433564 0.59485352
0.43754833 0.37511565 0.40327001
0.31254833 0.37511565 0.33747596
0.43304116 0.38393939 0.66699535
0.31214814 0.24638436 0.53343285
0.43754833 0.25011565 0.46830262
0.31254833 0.25011565 0.27163315
0.37449344 0.25293820 0.70232901
0.31609330 0.62625901 0.59387967
0.43754833 0.62511565 0.40327001
0.31254833 0.62511565 0.33747596
0.43021572 0.62371952 0.66878079
0.31276780 0.50002792 0.53097298
0.43754833 0.50011565 0.46830262
0.31254833 0.50011565 0.27163315
0.40145365 0.50191269 0.73695348
0.31373150 0.88145312 0.59889502
0.43754833 0.87511565 0.40327001
0.31254833 0.87511565 0.33747596
0.43560286 0.86803281 0.66708216
0.31285769 0.75439277 0.53337368
0.43754833 0.75011565 0.46830262
0.31254833 0.75011565 0.27163315
0.40227441 0.74808570 0.73445667
0.56396186 0.13146324 0.59789790
0.68754833 0.12511565 0.40327001
0.56254833 0.12511565 0.33747596
0.68342455 0.11661703 0.66797963
0.56244633 0.00030021 0.53621103
0.68754833 0.00011565 0.46830262
0.56254833 0.00011565 0.27163315
0.64498996 0.00087470 0.73852854
0.56255098 0.37732461 0.60425752
0.68754833 0.37511565 0.40327001
0.56254833 0.37511565 0.33747596
0.69284238 0.38368302 0.66614543
0.56282208 0.25563138 0.53385971
0.68754833 0.25011565 0.46830262
0.56254833 0.25011565 0.27163315
0.74236770 0.24880884 0.70088449
0.56059590 0.62423823 0.60588102
0.68754833 0.62511565 0.40327001
0.56254833 0.62511565 0.33747596
0.69222228 0.61655799 0.66634960
0.56206340 0.50133697 0.53668674
0.68754833 0.50011565 0.46830262
0.56254833 0.50011565 0.27163315
0.72384113 0.49984689 0.73919583
0.56196681 0.87013279 0.59980188
0.68754833 0.87511565 0.40327001
0.56254833 0.87511565 0.33747596
0.68333341 0.88418063 0.66874257
0.56252353 0.74569451 0.53469508
0.68754833 0.75011565 0.46830262
0.56254833 0.75011565 0.27163315
0.73358793 0.75105270 0.70754348
0.81264587 0.11911609 0.60327815
0.93754833 0.12511565 0.40327001
0.81254833 0.12511565 0.33747596
0.94012509 0.12169266 0.66854647
0.81283690 0.00017506 0.53160704
0.93754833 0.00011565 0.46830262
0.81254833 0.00011565 0.27163315
0.98271756 0.00122483 0.73167610
0.81114866 0.37428500 0.59342612
0.93754833 0.37511565 0.40327001
0.81254833 0.37511565 0.33747596
0.93296381 0.36927318 0.66495346
0.81284981 0.24431976 0.53419676
0.93754833 0.25011565 0.46830262
0.81254833 0.25011565 0.27163315
0.88976867 0.24663454 0.72235745
0.80989628 0.62689740 0.59345360
0.93754833 0.62511565 0.40327001
0.81254833 0.62511565 0.33747596
0.93313774 0.62532150 0.66356814
0.81239684 0.50044559 0.53060342
0.93754833 0.50011565 0.46830262
0.81254833 0.50011565 0.27163315
0.86707876 0.49746233 0.69979303
0.81210401 0.88037618 0.60372092
0.93754833 0.87511565 0.40327001
0.81254833 0.87511565 0.33747596
0.94167576 0.88201696 0.66776166
0.81240804 0.75610879 0.53402881
0.93754833 0.75011565 0.46830262
0.81254833 0.75011565 0.27163315
0.88243969 0.75363929 0.70825719
0.75349936 0.75609250 0.90315325
0.77886412 0.66196352 0.90712074
0.66354758 0.76306228 0.87443728
0.81677384 0.80423933 0.86316793
0.75397576 0.79016232 0.96998622
position of ions in cartesian coordinates (Angst):
0.97667621 2.01439811 12.53935117
2.88094490 1.92191151 8.41298669
0.96080990 1.92191151 7.04039648
2.92946333 2.05463477 13.93327811
0.96199593 0.00885059 11.20047090
2.88094490 0.00177651 9.76969179
0.96080990 0.00177651 5.66678904
1.97827853 0.06648598 14.69805566
0.98880439 5.75640267 12.61554245
2.88094490 5.76218151 8.41298669
0.96080990 5.76218151 7.04039648
2.97505195 5.62517988 13.94529959
0.96326998 3.89424546 11.14021000
2.88094490 3.84204651 9.76969179
0.96080990 3.84204651 5.66678904
3.52123588 3.82956440 15.40803457
0.96848261 9.58085752 12.56017032
2.88094490 9.60245151 8.41298669
0.96080990 9.60245151 7.04039648
2.95050463 9.56768739 13.86818141
0.96547798 7.65654323 11.19409571
2.88094490 7.68231651 9.76969179
0.96080990 7.68231651 5.66678904
3.95626044 7.61270455 14.63104321
0.95704874 13.34261704 12.48723538
2.88094490 13.44272151 8.41298669
0.96080990 13.44272151 7.04039648
2.87901770 13.44201290 13.85970125
0.95888070 11.45675829 11.12040870
2.88094490 11.52258651 9.76969179
0.96080990 11.52258651 5.66678904
3.95717227 11.51455973 14.63499696
4.78606752 1.83844923 12.49482933
6.72121490 1.92191151 8.41298669
4.80107990 1.92191151 7.04039648
6.73647460 1.91657661 13.83756154
4.79866499 0.01457905 11.06508643
6.72121490 0.00177651 9.76969179
4.80107990 0.00177651 5.66678904
7.67720296 15.30795616 14.69743230
4.80369820 5.75019971 12.40978655
6.72121490 5.76218151 8.41298669
4.80107990 5.76218151 7.04039648
6.65197990 5.89772368 13.91480363
4.79493255 3.78472986 11.12843344
6.72121490 3.84204651 9.76969179
4.80107990 3.84204651 5.66678904
5.75262369 3.88540393 14.65193162
4.85553447 9.62001475 12.38947017
6.72121490 9.60245151 8.41298669
4.80107990 9.60245151 7.04039648
6.60857809 9.58100544 13.95205134
4.80445120 7.68096888 11.07711583
6.72121490 7.68231651 9.76969179
4.80107990 7.68231651 5.66678904
6.16676163 7.70992098 15.37426454
4.81925467 13.54007189 12.49410000
6.72121490 13.44272151 8.41298669
4.80107990 13.44272151 7.04039648
6.69133038 13.33392144 13.91661466
4.80583200 11.58828769 11.12719904
6.72121490 11.52258651 9.76969179
4.80107990 11.52258651 5.66678904
6.17936939 11.49140428 15.32217629
8.66306325 2.01941735 12.47329816
10.56148490 1.92191151 8.41298669
8.64134990 1.92191151 7.04039648
10.49813919 1.79136353 13.93533760
8.63978307 0.00461155 11.18639161
10.56148490 0.00177651 9.76969179
8.64134990 0.00177651 5.66678904
9.90774237 0.01343634 15.40712332
8.64139061 5.79611352 12.60597204
10.56148490 5.76218151 8.41298669
8.64134990 5.76218151 7.04039648
10.64280723 5.89378556 13.89707267
8.64555500 3.92677408 11.13733856
10.56148490 3.84204651 9.76969179
8.64134990 3.84204651 5.66678904
11.40356963 3.82197250 14.62179616
8.61135847 9.58897339 12.63984137
10.56148490 9.60245151 8.41298669
8.64134990 9.60245151 7.04039648
10.63328182 9.47099661 13.90133205
8.63390085 7.70107730 11.19631583
10.56148490 7.68231651 9.76969179
8.64134990 7.68231651 5.66678904
11.11898151 7.67818807 15.42104427
8.63241713 13.36617940 12.51301884
10.56148490 13.44272151 8.41298669
8.64134990 13.44272151 7.04039648
10.49673918 13.58196939 13.95125400
8.64096895 11.45467302 11.15476598
10.56148490 11.52258651 9.76969179
8.64134990 11.52258651 5.66678904
11.26870288 11.53698061 14.76071548
12.48311822 1.82975179 12.58554050
14.40175490 1.92191151 8.41298669
12.48161990 1.92191151 7.04039648
14.44133672 1.86933069 13.94716297
12.48605265 0.00268911 11.09034354
14.40175490 0.00177651 9.76969179
12.48161990 0.00177651 5.66678904
15.09560306 0.01881471 15.26416826
12.46011946 5.74942183 12.38000824
14.40175490 5.76218151 8.41298669
12.48161990 5.76218151 7.04039648
14.33133172 5.67243486 13.87220589
12.48625096 3.75301538 11.14437007
14.40175490 3.84204651 9.76969179
12.48161990 3.84204651 5.66678904
13.66780772 3.78857290 15.06976333
12.44088155 9.62982111 12.38058153
14.40175490 9.60245151 8.41298669
12.48161990 9.60245151 7.04039648
14.33400348 9.60561359 13.84330545
12.47929285 7.68738474 11.06940610
14.40175490 7.68231651 9.76969179
12.48161990 7.68231651 5.66678904
13.31926620 7.64155865 14.59902621
12.47479467 13.52352893 12.59477754
14.40175490 13.44272151 8.41298669
12.48161990 13.44272151 7.04039648
14.46515668 13.54873308 13.93079033
12.47946490 11.61464761 11.14086631
14.40175490 11.52258651 9.76969179
12.48161990 11.52258651 5.66678904
13.55522667 11.57671342 14.77560484
11.57456395 11.61439738 18.84151085
11.96419406 10.16847459 18.92428031
10.19280746 11.72146073 18.24244058
12.54652830 12.35398469 18.00734030
11.58188197 12.13774661 20.23577492
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177
maximum and minimum number of plane-waves per node : 44177 44177
maximum number of plane-waves: 44177
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 26
IXMIN= -19 IYMIN= -19 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 170283. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12472. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0002: real time 0.0002
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 518 (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 0.0308: real time 0.0311
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.2935: real time 2.2974
SETDIJ: cpu time 0.0708: real time 0.0709
EDDAV: cpu time 11.4762: real time 11.5436
DOS: cpu time 0.0011: real time 0.0011
--------------------------------------------
LOOP: cpu time 13.8469: real time 13.9185
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1529153E+04 (-0.1224778E+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 = 25626.74692111
-Hartree energ DENC = -38189.57548672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37158600
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.00454691
eigenvalues EBANDS = -423.42211273
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.15313515 eV
energy without entropy = 1529.15768206 energy(sigma->0) = 1529.15465079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.5096: real time 13.5612
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 13.5111: real time 13.5630
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2024429E+04 (-0.1942013E+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 = 25626.74692111
-Hartree energ DENC = -38189.57548672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37158600
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00232523
eigenvalues EBANDS = -2447.85750465
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.27538464 eV
energy without entropy = -495.27770987 energy(sigma->0) = -495.27615972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.4364: real time 13.4888
DOS: cpu time 0.0018: real time 0.0018
--------------------------------------------
LOOP: cpu time 13.4389: real time 13.4913
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1706991E+03 (-0.1658165E+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 = 25626.74692111
-Hartree energ DENC = -38189.57548672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37158600
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.13581919
eigenvalues EBANDS = -2618.41850333
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.97452774 eV
energy without entropy = -665.83870855 energy(sigma->0) = -665.92925467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------