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 20:39:01
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.063 0.131 0.602- 13 2.36 100 2.38 4 2.40 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 0.190 0.134 0.669- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.062 1.000 0.539- 102 2.40 6 2.40 25 2.41 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 0.133 0.004 0.709- 104 2.28 28 2.33 4 2.33
9 0.063 0.375 0.606- 21 2.38 13 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 0.535- 1 2.36 14 2.36 110 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 0.250 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 2.42
18 0.188 0.625 0.405- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.339- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.191 0.623 0.665- 32 2.32 24 2.32 17 2.37 49 2.42
21 0.062 0.500 0.539- 9 2.38 17 2.38 118 2.40 22 2.42
22 0.188 0.500 0.470- 53 2.32 18 2.35 10 2.35 21 2.42
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 2.33 28 2.36 124 2.40 5 2.41
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 0.874 0.666- 8 2.33 32 2.34 25 2.36 57 2.38
29 0.062 0.745 0.535- 25 2.33 126 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 0.749 0.703- 20 2.32 64 2.32 28 2.34
33 0.312 0.119 0.600- 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 0.664- 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 2.31 60 2.34 36 2.34
41 0.313 0.374 0.596- 53 2.34 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 2.35 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 2.35 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 2.34
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 0.736- 24 2.33 44 2.37 52 2.39
57 0.313 0.881 0.600- 37 2.33 60 2.36 61 2.38 28 2.38
58 0.438 0.875 0.405- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.339- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.668- 40 2.34 57 2.36 64 2.36 89 2.40
61 0.313 0.755 0.535- 49 2.34 62 2.35 30 2.35 57 2.38
62 0.438 0.750 0.470- 61 2.35 58 2.35 50 2.35 93 2.37
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 0.538- 70 2.39 65 2.40 38 2.40 89 2.41
70 0.688 0.000 0.470- 101 2.34 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 0.999 0.734- 40 2.31 68 2.36 92 2.37
73 0.563 0.378 0.605- 85 2.37 77 2.37 76 2.38 44 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 0.747 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 0.693 0.628 0.676- 113 2.37 88 2.37 81 2.41 96 2.43
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 2.35 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 0.735- 120 2.32 76 2.37 84 2.37
89 0.565 0.869 0.603- 93 2.35 92 2.38 60 2.40 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 0.874 0.674- 72 2.37 89 2.38 121 2.39 96 2.42
93 0.563 0.746 0.536- 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 93 2.37 125 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.727 0.753 0.742- 128 2.39 92 2.42 84 2.43 129 2.55
97 0.813 0.119 0.602- 101 2.34 100 2.37 109 2.40 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 0.129 0.669- 104 2.34 112 2.36 97 2.37 1 2.38
101 0.812 0.998 0.534- 121 2.34 70 2.34 97 2.34 102 2.35
102 0.938 0.000 0.470- 101 2.35 98 2.35 122 2.35 5 2.40
103 0.813 0.000 0.273- 99 2.36 123 2.36
104 0.986 0.001 0.719- 8 2.28 124 2.34 100 2.34
105 0.812 0.375 0.594- 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 0.371 0.667- 120 2.33 112 2.36 105 2.38 9 2.39
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.36 97 2.40
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 0.892 0.250 0.731- 80 2.32 108 2.36 100 2.36
113 0.810 0.631 0.602- 125 2.36 84 2.37 117 2.38 116 2.41
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 0.635 0.675- 120 2.32 128 2.37 113 2.41 17 2.42
117 0.812 0.505 0.535- 86 2.35 105 2.35 118 2.36 113 2.38
118 0.938 0.500 0.470- 106 2.35 114 2.35 117 2.36 21 2.40
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.871 0.501 0.703- 88 2.32 116 2.32 108 2.33
121 0.810 0.880 0.605- 101 2.34 124 2.37 125 2.39 92 2.39
122 0.938 0.875 0.405- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.339- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.936 0.873 0.671- 104 2.34 128 2.35 121 2.37 25 2.40
125 0.813 0.756 0.537- 113 2.36 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 0.883 0.757 0.733- 132 1.56 124 2.35 116 2.37 96 2.39
129 0.724 0.745 0.864- 131 1.49 130 1.51 133 1.53 96 2.55
130 0.768 0.662 0.884- 129 1.51
131 0.630 0.740 0.881- 129 1.49
132 0.891 0.767 0.807- 128 1.56
133 0.761 0.813 0.910- 129 1.53
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)
0.062861990 0.130609800 0.602268400
0.187624280 0.125297370 0.404771120
0.062624280 0.125297370 0.338977070
0.189811310 0.133521010 0.668883700
0.062270080 0.999581080 0.538846310
0.187624280 0.000297370 0.469803730
0.062624280 0.000297370 0.273134260
0.133308870 0.003562410 0.708631540
0.062881500 0.375016850 0.606136740
0.187624280 0.375297370 0.404771120
0.062624280 0.375297370 0.338977070
0.193172800 0.366667070 0.668954210
0.062654220 0.253965520 0.535211690
0.187624280 0.250297370 0.469803730
0.062624280 0.250297370 0.273134260
0.229554280 0.249640490 0.738274010
0.058566300 0.625700560 0.606746760
0.187624280 0.625297370 0.404771120
0.062624280 0.625297370 0.338977070
0.190953160 0.623476810 0.665440600
0.061957850 0.500439310 0.539463010
0.187624280 0.500297370 0.469803730
0.062624280 0.500297370 0.273134260
0.256940360 0.496364410 0.701267070
0.059928990 0.868021420 0.601405970
0.187624280 0.875297370 0.404771120
0.062624280 0.875297370 0.338977070
0.186403150 0.874332980 0.665730330
0.062217040 0.745455280 0.535303230
0.187624280 0.750297370 0.469803730
0.062624280 0.750297370 0.273134260
0.257401470 0.749243890 0.702536830
0.311561460 0.119455940 0.600420030
0.437624280 0.125297370 0.404771120
0.312624280 0.125297370 0.338977070
0.439031560 0.124944950 0.664334030
0.312382020 0.000737680 0.531613010
0.437624280 0.000297370 0.469803730
0.312624280 0.000297370 0.273134260
0.499855740 0.996392400 0.704600310
0.312786250 0.374400440 0.595836810
0.437624280 0.375297370 0.404771120
0.312624280 0.375297370 0.338977070
0.433362960 0.383773410 0.667616160
0.312199950 0.246137490 0.534811820
0.437624280 0.250297370 0.469803730
0.312624280 0.250297370 0.273134260
0.374681290 0.253041820 0.702850560
0.315726630 0.626319760 0.595026740
0.437624280 0.625297370 0.404771120
0.312624280 0.625297370 0.338977070
0.431221090 0.624471230 0.669219660
0.312882560 0.500135560 0.532095070
0.437624280 0.500297370 0.469803730
0.312624280 0.500297370 0.273134260
0.401026250 0.502243530 0.736358750
0.313321340 0.881429780 0.600262170
0.437624280 0.875297370 0.404771120
0.312624280 0.875297370 0.338977070
0.435990180 0.867602770 0.667847370
0.312868970 0.754640370 0.534581410
0.437624280 0.750297370 0.469803730
0.312624280 0.750297370 0.273134260
0.402240720 0.748043240 0.734666140
0.564007820 0.131598880 0.598734630
0.687624280 0.125297370 0.404771120
0.562624280 0.125297370 0.338977070
0.684532060 0.117997080 0.667781420
0.563101020 0.999120730 0.538196740
0.687624280 0.000297370 0.469803730
0.562624280 0.000297370 0.273134260
0.645163650 0.999469780 0.733913970
0.562607560 0.377541550 0.604999400
0.687624280 0.375297370 0.404771120
0.562624280 0.375297370 0.338977070
0.692813480 0.383090140 0.666524520
0.562870500 0.255920830 0.534855760
0.687624280 0.250297370 0.469803730
0.562624280 0.250297370 0.273134260
0.746972590 0.249211260 0.701048490
0.564137540 0.625982170 0.609796460
0.687624280 0.625297370 0.404771120
0.562624280 0.625297370 0.338977070
0.692614790 0.628408190 0.675691030
0.562967000 0.503106100 0.539038020
0.687624280 0.500297370 0.469803730
0.562624280 0.500297370 0.273134260
0.727206790 0.501156310 0.735049990
0.564735110 0.869155560 0.603075440
0.687624280 0.875297370 0.404771120
0.562624280 0.875297370 0.338977070
0.685976040 0.874339300 0.674264950
0.562735810 0.745816310 0.536448870
0.687624280 0.750297370 0.469803730
0.562624280 0.750297370 0.273134260
0.727462900 0.753493510 0.741826150
0.812674320 0.118607400 0.602086840
0.937624280 0.125297370 0.404771120
0.812624280 0.125297370 0.338977070
0.937195950 0.128921900 0.668887810
0.812270440 0.997566400 0.534052530
0.937624280 0.000297370 0.469803730
0.812624280 0.000297370 0.273134260
0.985571850 0.001404110 0.719265180
0.811940280 0.375316430 0.594255770
0.937624280 0.375297370 0.404771120
0.812624280 0.375297370 0.338977070
0.931206210 0.370553100 0.666699480
0.812672620 0.245356360 0.535220120
0.937624280 0.250297370 0.469803730
0.812624280 0.250297370 0.273134260
0.892283670 0.249945190 0.730536830
0.810159690 0.630708780 0.602024800
0.937624280 0.625297370 0.404771120
0.812624280 0.625297370 0.338977070
0.931633240 0.634561790 0.674977560
0.812203080 0.505204420 0.534783630
0.937624280 0.500297370 0.469803730
0.812624280 0.500297370 0.273134260
0.871368600 0.501153850 0.702543800
0.809942850 0.880049580 0.605174800
0.937624280 0.875297370 0.404771120
0.812624280 0.875297370 0.338977070
0.935851510 0.873228560 0.670841980
0.812582130 0.755542790 0.536513190
0.937624280 0.750297370 0.469803730
0.812624280 0.750297370 0.273134260
0.882585100 0.757487350 0.733395580
0.723722740 0.745201710 0.863652310
0.768312050 0.661942960 0.884067260
0.629733740 0.740242040 0.880520970
0.890768000 0.767251580 0.807387510
0.760677680 0.813400090 0.910006750
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)
0.06286199 0.13060980 0.60226840
0.18762428 0.12529737 0.40477112
0.06262428 0.12529737 0.33897707
0.18981131 0.13352101 0.66888370
0.06227008 0.99958108 0.53884631
0.18762428 0.00029737 0.46980373
0.06262428 0.00029737 0.27313426
0.13330887 0.00356241 0.70863154
0.06288150 0.37501685 0.60613674
0.18762428 0.37529737 0.40477112
0.06262428 0.37529737 0.33897707
0.19317280 0.36666707 0.66895421
0.06265422 0.25396552 0.53521169
0.18762428 0.25029737 0.46980373
0.06262428 0.25029737 0.27313426
0.22955428 0.24964049 0.73827401
0.05856630 0.62570056 0.60674676
0.18762428 0.62529737 0.40477112
0.06262428 0.62529737 0.33897707
0.19095316 0.62347681 0.66544060
0.06195785 0.50043931 0.53946301
0.18762428 0.50029737 0.46980373
0.06262428 0.50029737 0.27313426
0.25694036 0.49636441 0.70126707
0.05992899 0.86802142 0.60140597
0.18762428 0.87529737 0.40477112
0.06262428 0.87529737 0.33897707
0.18640315 0.87433298 0.66573033
0.06221704 0.74545528 0.53530323
0.18762428 0.75029737 0.46980373
0.06262428 0.75029737 0.27313426
0.25740147 0.74924389 0.70253683
0.31156146 0.11945594 0.60042003
0.43762428 0.12529737 0.40477112
0.31262428 0.12529737 0.33897707
0.43903156 0.12494495 0.66433403
0.31238202 0.00073768 0.53161301
0.43762428 0.00029737 0.46980373
0.31262428 0.00029737 0.27313426
0.49985574 0.99639240 0.70460031
0.31278625 0.37440044 0.59583681
0.43762428 0.37529737 0.40477112
0.31262428 0.37529737 0.33897707
0.43336296 0.38377341 0.66761616
0.31219995 0.24613749 0.53481182
0.43762428 0.25029737 0.46980373
0.31262428 0.25029737 0.27313426
0.37468129 0.25304182 0.70285056
0.31572663 0.62631976 0.59502674
0.43762428 0.62529737 0.40477112
0.31262428 0.62529737 0.33897707
0.43122109 0.62447123 0.66921966
0.31288256 0.50013556 0.53209507
0.43762428 0.50029737 0.46980373
0.31262428 0.50029737 0.27313426
0.40102625 0.50224353 0.73635875
0.31332134 0.88142978 0.60026217
0.43762428 0.87529737 0.40477112
0.31262428 0.87529737 0.33897707
0.43599018 0.86760277 0.66784737
0.31286897 0.75464037 0.53458141
0.43762428 0.75029737 0.46980373
0.31262428 0.75029737 0.27313426
0.40224072 0.74804324 0.73466614
0.56400782 0.13159888 0.59873463
0.68762428 0.12529737 0.40477112
0.56262428 0.12529737 0.33897707
0.68453206 0.11799708 0.66778142
0.56310102 0.99912073 0.53819674
0.68762428 0.00029737 0.46980373
0.56262428 0.00029737 0.27313426
0.64516365 0.99946978 0.73391397
0.56260756 0.37754155 0.60499940
0.68762428 0.37529737 0.40477112
0.56262428 0.37529737 0.33897707
0.69281348 0.38309014 0.66652452
0.56287050 0.25592083 0.53485576
0.68762428 0.25029737 0.46980373
0.56262428 0.25029737 0.27313426
0.74697259 0.24921126 0.70104849
0.56413754 0.62598217 0.60979646
0.68762428 0.62529737 0.40477112
0.56262428 0.62529737 0.33897707
0.69261479 0.62840819 0.67569103
0.56296700 0.50310610 0.53903802
0.68762428 0.50029737 0.46980373
0.56262428 0.50029737 0.27313426
0.72720679 0.50115631 0.73504999
0.56473511 0.86915556 0.60307544
0.68762428 0.87529737 0.40477112
0.56262428 0.87529737 0.33897707
0.68597604 0.87433930 0.67426495
0.56273581 0.74581631 0.53644887
0.68762428 0.75029737 0.46980373
0.56262428 0.75029737 0.27313426
0.72746290 0.75349351 0.74182615
0.81267432 0.11860740 0.60208684
0.93762428 0.12529737 0.40477112
0.81262428 0.12529737 0.33897707
0.93719595 0.12892190 0.66888781
0.81227044 0.99756640 0.53405253
0.93762428 0.00029737 0.46980373
0.81262428 0.00029737 0.27313426
0.98557185 0.00140411 0.71926518
0.81194028 0.37531643 0.59425577
0.93762428 0.37529737 0.40477112
0.81262428 0.37529737 0.33897707
0.93120621 0.37055310 0.66669948
0.81267262 0.24535636 0.53522012
0.93762428 0.25029737 0.46980373
0.81262428 0.25029737 0.27313426
0.89228367 0.24994519 0.73053683
0.81015969 0.63070878 0.60202480
0.93762428 0.62529737 0.40477112
0.81262428 0.62529737 0.33897707
0.93163324 0.63456179 0.67497756
0.81220308 0.50520442 0.53478363
0.93762428 0.50029737 0.46980373
0.81262428 0.50029737 0.27313426
0.87136860 0.50115385 0.70254380
0.80994285 0.88004958 0.60517480
0.93762428 0.87529737 0.40477112
0.81262428 0.87529737 0.33897707
0.93585151 0.87322856 0.67084198
0.81258213 0.75554279 0.53651319
0.93762428 0.75029737 0.46980373
0.81262428 0.75029737 0.27313426
0.88258510 0.75748735 0.73339558
0.72372274 0.74520171 0.86365231
0.76831205 0.66194296 0.88406726
0.62973374 0.74024204 0.88052097
0.89076800 0.76725158 0.80738751
0.76067768 0.81340009 0.91000675
position of ions in cartesian coordinates (Angst):
0.96562806 2.00630759 12.56447518
2.88211158 1.92470292 8.44430272
0.96197658 1.92470292 7.07171252
2.91570672 2.05102692 13.95419824
0.95653568 15.35464494 11.24136861
2.88211158 0.00456792 9.80100783
0.96197658 0.00456792 5.69810508
2.04776822 0.05472247 14.78341450
0.96592775 5.76066383 12.64517618
2.88211158 5.76497292 8.44430272
0.96197658 5.76497292 7.07171252
2.96734283 5.63240220 13.95566921
0.96243649 3.90118467 11.16554346
2.88211158 3.84483792 9.80100783
0.96197658 3.84483792 5.69810508
3.52620166 3.83474754 15.40181333
0.89964162 9.61143636 12.65790237
2.88211158 9.60524292 8.44430272
0.96197658 9.60524292 7.07171252
2.93324677 9.57727716 13.88236856
0.95173949 7.68728828 11.25423416
2.88211158 7.68510792 9.80100783
0.96197658 7.68510792 5.69810508
3.94688143 7.62469341 14.62977751
0.92057401 13.33374647 12.54648323
2.88211158 13.44551292 8.44430272
0.96197658 13.44551292 7.07171252
2.86335370 13.43069885 13.88841289
0.95572093 11.45099819 11.16745316
2.88211158 11.52537792 9.80100783
0.96197658 11.52537792 5.69810508
3.95396457 11.50919533 14.65626714
4.78592051 1.83497225 12.52591463
6.72238158 1.92470292 8.44430272
4.80224658 1.92470292 7.07171252
6.74399892 1.91928937 13.85928339
4.79852520 0.01133156 11.09046809
6.72238158 0.00456792 9.80100783
4.80224658 0.00456792 5.69810508
7.67832401 15.30566337 14.69931530
4.80473461 5.75119511 12.43029986
6.72238158 5.76497292 8.44430272
4.80224658 5.76497292 7.07171252
6.65692310 5.89517405 13.92775492
4.79572841 3.78093767 11.15720140
6.72238158 3.84483792 9.80100783
4.80224658 3.84483792 5.69810508
5.75550927 3.88699564 14.66281215
4.84990202 9.62094794 12.41340025
6.72238158 9.60524292 8.44430272
4.80224658 9.60524292 7.07171252
6.62402166 9.59255252 13.96120701
4.80621403 7.68262235 11.10052478
6.72238158 7.68510792 9.80100783
4.80224658 7.68510792 5.69810508
6.16019631 7.71500304 15.36185733
4.81295417 13.53971336 12.52262137
6.72238158 13.44551292 8.44430272
4.80224658 13.44551292 7.07171252
6.69728003 13.32731556 13.93257841
4.80600528 11.59209109 11.15239461
6.72238158 11.52537792 9.80100783
4.80224658 11.52537792 5.69810508
6.17885188 11.49075205 15.32654624
8.66376924 2.02150092 12.49075395
10.56265158 1.92470292 8.44430272
8.64251658 1.92470292 7.07171252
10.51515174 1.81256259 13.93120256
8.64983982 15.34757346 11.22781733
10.56265158 0.00456792 9.80100783
8.64251658 0.00456792 5.69810508
9.91041044 15.35293525 15.31085453
8.64225974 5.79944595 12.62144908
10.56265158 5.76497292 8.44430272
8.64251658 5.76497292 7.07171252
10.64236329 5.88467829 13.90498121
8.64629878 3.93122034 11.15811808
10.56265158 3.84483792 9.80100783
8.64251658 3.84483792 5.69810508
11.47430571 3.82815410 14.62521751
8.66576188 9.61576219 12.72152496
10.56265158 9.60524292 8.44430272
8.64251658 9.60524292 7.07171252
10.63931120 9.65302848 14.09621221
8.64778112 7.72825305 11.24536805
10.56265158 7.68510792 9.80100783
8.64251658 7.68510792 5.69810508
11.17068168 7.69830217 15.33455409
8.67494120 13.35116809 12.58131158
10.56265158 13.44551292 8.44430272
8.64251658 13.44551292 7.07171252
10.53733283 13.43079593 14.06646145
8.64422980 11.45654400 11.19135341
10.56265158 11.52537792 9.80100783
8.64251658 11.52537792 5.69810508
11.17461580 11.57447409 15.47591780
12.48355524 1.82193776 12.56068749
14.40292158 1.92470292 8.44430272
12.48278658 1.92470292 7.07171252
14.39634196 1.98037962 13.95428398
12.47735121 15.32369728 11.14136116
14.40292158 0.00456792 9.80100783
12.48278658 0.00456792 5.69810508
15.13944803 0.02156865 15.00525264
12.47227960 5.76526571 12.39731633
14.40292158 5.76497292 8.44430272
12.48278658 5.76497292 7.07171252
14.30433309 5.69209581 13.90863122
12.48352913 3.76893867 11.16571933
14.40292158 3.84483792 9.80100783
12.48278658 3.84483792 5.69810508
13.70644084 3.83942806 15.24040090
12.44492781 9.68836803 12.55939322
14.40292158 9.60524292 8.44430272
12.48278658 9.60524292 7.07171252
14.31089273 9.74755442 14.08132786
12.47631649 7.76048551 11.15661331
14.40292158 7.68510792 9.80100783
12.48278658 7.68510792 5.69810508
13.38516277 7.69826438 14.65641255
12.44159691 13.51851200 12.62510826
14.40292158 13.44551292 8.44430272
12.48278658 13.44551292 7.07171252
14.37568991 13.41373377 13.99505172
12.48213911 11.60595324 11.19269525
14.40292158 11.52537792 9.80100783
12.48278658 11.52537792 5.69810508
13.55746033 11.63582378 15.30003992
11.11716291 11.44710308 18.01744540
11.80210287 10.16815876 18.44334045
9.67339036 11.37091720 18.36935803
13.68315851 11.78581290 16.84365364
11.68483070 12.49470385 18.98448802
--------------------------------------------------------------------------------------------------------
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 170279. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12468. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0000: real time 0.0000
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
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Maximum index for non-local projection operator 1591
Maximum index for augmentation-charges 519 (set IRDMAX)
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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 0.0249: real time 0.0249
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.8245: real time 1.8283
SETDIJ: cpu time 0.0933: real time 0.0963
EDDAV: cpu time 9.3553: real time 9.5632
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 11.2769: real time 11.4914
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1529114E+04 (-0.1224723E+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 = 25646.77147429
-Hartree energ DENC = -38214.21060467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.49544795
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01013912
eigenvalues EBANDS = -418.72155016
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.11367880 eV
energy without entropy = 1529.12381792 energy(sigma->0) = 1529.11705850
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----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.4671: real time 13.4956
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 13.4682: real time 13.4967
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2027021E+04 (-0.1941378E+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 = 25646.77147429
-Hartree energ DENC = -38214.21060467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.49544795
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.05278093
eigenvalues EBANDS = -2445.80516284
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.90701384 eV
energy without entropy = -497.95979477 energy(sigma->0) = -497.92460749
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----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.1638: real time 13.1944
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 13.1649: real time 13.1955
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1686274E+03 (-0.1645185E+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 = 25646.77147429
-Hartree energ DENC = -38214.21060467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.49544795
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.24779887
eigenvalues EBANDS = -2614.13197602
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.53440682 eV
energy without entropy = -666.28660795 energy(sigma->0) = -666.45180719
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----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 15.3770: real time 15.3975
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 15.3780: real time 15.3986
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8263389E+01 (-0.8191338E+01)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25646.77147429
-Hartree energ DENC = -38214.21060467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.49544795
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26259223
eigenvalues EBANDS = -2622.38057139
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.79779554 eV
energy without entropy = -674.53520332 energy(sigma->0) = -674.71026480
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----------------------------------------- Iteration 1( 5) ---------------------------------------