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 20:38:59
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 2.39 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 0.132 0.669- 8 2.34 33 2.37 16 2.38 1 2.39
5 0.062 0.000 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 0.274- 3 2.36 27 2.36
8 0.137 0.003 0.715- 104 2.28 28 2.33 4 2.34
9 0.063 0.375 0.607- 13 2.38 21 2.38 108 2.39 12 2.39
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 2.39
13 0.063 0.254 0.536- 110 2.36 14 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 0.274- 3 2.36 11 2.36
16 0.230 0.249 0.738- 48 2.34 12 2.37 4 2.38
17 0.060 0.625 0.606- 29 2.37 20 2.37 21 2.38 116 2.40
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- 17 2.38 9 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 0.274- 11 2.36 19 2.36
24 0.257 0.497 0.702- 12 2.32 20 2.32 56 2.33
25 0.061 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 0.876 0.666- 8 2.33 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 0.274- 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 2.37 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 0.274- 35 2.36 59 2.36
40 0.500 0.997 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 0.434 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 0.274- 35 2.36 43 2.36
48 0.375 0.253 0.703- 44 2.32 36 2.34 16 2.34
49 0.316 0.626 0.596- 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 0.432 0.625 0.670- 49 2.36 64 2.38 56 2.39 81 2.39
53 0.313 0.500 0.533- 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 0.274- 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 0.274- 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 0.119 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 0.274- 67 2.36 91 2.36
72 0.646 0.000 0.734- 40 2.32 68 2.36 92 2.38
73 0.563 0.378 0.606- 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 0.274- 67 2.36 75 2.36
80 0.749 0.249 0.702- 112 2.33 76 2.33 68 2.34
81 0.564 0.626 0.610- 52 2.39 93 2.39 85 2.39 84 2.40
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 0.627 0.674- 113 2.36 88 2.38 81 2.40 96 2.42
85 0.563 0.503 0.539- 73 2.37 81 2.39 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 0.274- 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 0.687 0.875 0.673- 72 2.38 89 2.38 121 2.38 96 2.41
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 2.36 93 2.37
95 0.563 0.750 0.274- 83 2.36 91 2.36
96 0.729 0.753 0.739- 92 2.41 128 2.42 84 2.42 129 2.43
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 0.936 0.132 0.669- 104 2.34 97 2.37 112 2.37 1 2.39
101 0.812 0.999 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 0.274- 99 2.36 123 2.36
104 0.989 0.002 0.713- 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 0.668- 120 2.33 112 2.37 105 2.38 9 2.39
109 0.813 0.246 0.536- 105 2.35 110 2.35 78 2.36 97 2.39
110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.35 13 2.36
111 0.813 0.250 0.274- 99 2.36 107 2.36
112 0.894 0.250 0.735- 80 2.33 108 2.37 100 2.37
113 0.810 0.630 0.600- 125 2.35 84 2.36 117 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 0.632 0.672- 120 2.33 128 2.38 113 2.40 17 2.40
117 0.812 0.504 0.534- 86 2.34 118 2.35 105 2.35 113 2.37
118 0.938 0.500 0.470- 117 2.35 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.274- 107 2.36 115 2.36
120 0.872 0.499 0.704- 88 2.32 116 2.33 108 2.33
121 0.810 0.881 0.604- 101 2.33 124 2.37 92 2.38 125 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 0.669- 104 2.33 128 2.37 121 2.37 25 2.39
125 0.812 0.756 0.537- 113 2.35 94 2.36 126 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 0.274- 115 2.36 123 2.36
128 0.886 0.755 0.733- 132 1.50 124 2.37 116 2.38 96 2.42
129 0.712 0.745 0.854- 131 1.50 130 1.50 133 1.51 96 2.43
130 0.758 0.664 0.876- 129 1.50
131 0.617 0.738 0.873- 129 1.50
132 0.913 0.761 0.802- 128 1.50
133 0.751 0.818 0.893- 129 1.51
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)
0.062632800 0.130555400 0.602866210
0.187645000 0.125346940 0.405180510
0.062645000 0.125346940 0.339386460
0.189249210 0.132120720 0.669477680
0.062461130 0.000009660 0.538994310
0.187645000 0.000346940 0.470213120
0.062645000 0.000346940 0.273543650
0.137347120 0.003024630 0.714691160
0.062549470 0.374943890 0.606807520
0.187645000 0.375346940 0.405180510
0.062645000 0.375346940 0.339386460
0.193068600 0.366891960 0.669275810
0.062629000 0.254045700 0.535707580
0.187645000 0.250346940 0.470213120
0.062645000 0.250346940 0.273543650
0.229681360 0.249261360 0.737663170
0.059640060 0.625267500 0.606338430
0.187645000 0.625346940 0.405180510
0.062645000 0.625346940 0.339386460
0.191194260 0.623777610 0.666116160
0.062205320 0.499924280 0.539584100
0.187645000 0.500346940 0.470213120
0.062645000 0.500346940 0.273543650
0.256903750 0.496556520 0.701712910
0.060602930 0.868419900 0.601148980
0.187645000 0.875346940 0.405180510
0.062645000 0.875346940 0.339386460
0.186050700 0.875516360 0.666438620
0.062435460 0.745435720 0.535367090
0.187645000 0.750346940 0.470213120
0.062645000 0.750346940 0.273543650
0.256962980 0.750033770 0.702854240
0.311504140 0.119419630 0.601143640
0.437645000 0.125346940 0.405180510
0.312645000 0.125346940 0.339386460
0.439159410 0.125067860 0.664856960
0.312393280 0.000822460 0.532134860
0.437645000 0.000346940 0.470213120
0.312645000 0.000346940 0.273543650
0.500184440 0.996552400 0.704816070
0.312893220 0.374466490 0.596314950
0.437645000 0.375346940 0.405180510
0.312645000 0.375346940 0.339386460
0.433526350 0.383854200 0.668037620
0.312183780 0.246077950 0.535389640
0.437645000 0.250346940 0.470213120
0.312645000 0.250346940 0.273543650
0.374950310 0.253133630 0.703404180
0.315908660 0.626352280 0.595611160
0.437645000 0.625346940 0.405180510
0.312645000 0.625346940 0.339386460
0.431525770 0.624570460 0.669736800
0.312924240 0.500240470 0.532557370
0.437645000 0.500346940 0.470213120
0.312645000 0.500346940 0.273543650
0.401008270 0.502334300 0.736672340
0.313265440 0.881582480 0.600937620
0.437645000 0.875346940 0.405180510
0.312645000 0.875346940 0.339386460
0.436166220 0.867640840 0.668314150
0.312839860 0.754710310 0.535142020
0.437645000 0.750346940 0.470213120
0.312645000 0.750346940 0.273543650
0.401873680 0.748109950 0.734984710
0.564137520 0.131756050 0.599187380
0.687645000 0.125346940 0.405180510
0.562645000 0.125346940 0.339386460
0.685042190 0.118893040 0.667996370
0.563079560 0.999261530 0.538621010
0.687645000 0.000346940 0.470213120
0.562645000 0.000346940 0.273543650
0.645612120 0.000046040 0.733915400
0.563030980 0.377531510 0.605609330
0.687645000 0.375346940 0.405180510
0.562645000 0.375346940 0.339386460
0.693342960 0.382683090 0.667258460
0.562875160 0.256041560 0.535289420
0.687645000 0.250346940 0.470213120
0.562645000 0.250346940 0.273543650
0.749256850 0.249368940 0.701802410
0.564230180 0.625893640 0.610009120
0.687645000 0.625346940 0.405180510
0.562645000 0.625346940 0.339386460
0.694013670 0.626686250 0.674438750
0.562948000 0.503068550 0.539496040
0.687645000 0.500346940 0.470213120
0.562645000 0.500346940 0.273543650
0.727336570 0.500671480 0.736111610
0.564586920 0.869261200 0.603226280
0.687645000 0.875346940 0.405180510
0.562645000 0.875346940 0.339386460
0.686637520 0.875476090 0.673456640
0.562814550 0.745799480 0.536839980
0.687645000 0.750346940 0.470213120
0.562645000 0.750346940 0.273543650
0.728611330 0.753016310 0.738643890
0.812824830 0.118966110 0.602067540
0.937645000 0.125346940 0.405180510
0.812645000 0.125346940 0.339386460
0.936185180 0.131805930 0.669381380
0.812374720 0.998797440 0.533731210
0.937645000 0.000346940 0.470213120
0.812645000 0.000346940 0.273543650
0.989070560 0.001698610 0.712854420
0.812394660 0.375678640 0.594852170
0.937645000 0.375346940 0.405180510
0.812645000 0.375346940 0.339386460
0.931265060 0.368725120 0.667867400
0.812747020 0.245913460 0.535551800
0.937645000 0.250346940 0.470213120
0.812645000 0.250346940 0.273543650
0.894168670 0.250228070 0.735082940
0.810245950 0.629693800 0.600357710
0.937645000 0.625346940 0.405180510
0.812645000 0.625346940 0.339386460
0.931630380 0.631955190 0.672462560
0.812290320 0.504497690 0.534392630
0.937645000 0.500346940 0.470213120
0.812645000 0.500346940 0.273543650
0.871723290 0.499487150 0.703507600
0.809734080 0.880960840 0.603928160
0.937645000 0.875346940 0.405180510
0.812645000 0.875346940 0.339386460
0.935741860 0.872529720 0.669081320
0.812385420 0.755537060 0.536503190
0.937645000 0.750346940 0.470213120
0.812645000 0.750346940 0.273543650
0.885629270 0.755036630 0.732595300
0.711552520 0.744800730 0.854494630
0.758367670 0.663855480 0.876015830
0.617208900 0.738354310 0.873205750
0.912602050 0.761304430 0.801792550
0.751059840 0.818100280 0.893297960
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
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71 71
72 72
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74 74
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76 76
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82 82
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84 84
85 85
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92 92
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94 94
95 95
96 96
97 97
98 98
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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
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119 119
120 120
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122 122
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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)
0.06263280 0.13055540 0.60286621
0.18764500 0.12534694 0.40518051
0.06264500 0.12534694 0.33938646
0.18924921 0.13212072 0.66947768
0.06246113 0.00000966 0.53899431
0.18764500 0.00034694 0.47021312
0.06264500 0.00034694 0.27354365
0.13734712 0.00302463 0.71469116
0.06254947 0.37494389 0.60680752
0.18764500 0.37534694 0.40518051
0.06264500 0.37534694 0.33938646
0.19306860 0.36689196 0.66927581
0.06262900 0.25404570 0.53570758
0.18764500 0.25034694 0.47021312
0.06264500 0.25034694 0.27354365
0.22968136 0.24926136 0.73766317
0.05964006 0.62526750 0.60633843
0.18764500 0.62534694 0.40518051
0.06264500 0.62534694 0.33938646
0.19119426 0.62377761 0.66611616
0.06220532 0.49992428 0.53958410
0.18764500 0.50034694 0.47021312
0.06264500 0.50034694 0.27354365
0.25690375 0.49655652 0.70171291
0.06060293 0.86841990 0.60114898
0.18764500 0.87534694 0.40518051
0.06264500 0.87534694 0.33938646
0.18605070 0.87551636 0.66643862
0.06243546 0.74543572 0.53536709
0.18764500 0.75034694 0.47021312
0.06264500 0.75034694 0.27354365
0.25696298 0.75003377 0.70285424
0.31150414 0.11941963 0.60114364
0.43764500 0.12534694 0.40518051
0.31264500 0.12534694 0.33938646
0.43915941 0.12506786 0.66485696
0.31239328 0.00082246 0.53213486
0.43764500 0.00034694 0.47021312
0.31264500 0.00034694 0.27354365
0.50018444 0.99655240 0.70481607
0.31289322 0.37446649 0.59631495
0.43764500 0.37534694 0.40518051
0.31264500 0.37534694 0.33938646
0.43352635 0.38385420 0.66803762
0.31218378 0.24607795 0.53538964
0.43764500 0.25034694 0.47021312
0.31264500 0.25034694 0.27354365
0.37495031 0.25313363 0.70340418
0.31590866 0.62635228 0.59561116
0.43764500 0.62534694 0.40518051
0.31264500 0.62534694 0.33938646
0.43152577 0.62457046 0.66973680
0.31292424 0.50024047 0.53255737
0.43764500 0.50034694 0.47021312
0.31264500 0.50034694 0.27354365
0.40100827 0.50233430 0.73667234
0.31326544 0.88158248 0.60093762
0.43764500 0.87534694 0.40518051
0.31264500 0.87534694 0.33938646
0.43616622 0.86764084 0.66831415
0.31283986 0.75471031 0.53514202
0.43764500 0.75034694 0.47021312
0.31264500 0.75034694 0.27354365
0.40187368 0.74810995 0.73498471
0.56413752 0.13175605 0.59918738
0.68764500 0.12534694 0.40518051
0.56264500 0.12534694 0.33938646
0.68504219 0.11889304 0.66799637
0.56307956 0.99926153 0.53862101
0.68764500 0.00034694 0.47021312
0.56264500 0.00034694 0.27354365
0.64561212 0.00004604 0.73391540
0.56303098 0.37753151 0.60560933
0.68764500 0.37534694 0.40518051
0.56264500 0.37534694 0.33938646
0.69334296 0.38268309 0.66725846
0.56287516 0.25604156 0.53528942
0.68764500 0.25034694 0.47021312
0.56264500 0.25034694 0.27354365
0.74925685 0.24936894 0.70180241
0.56423018 0.62589364 0.61000912
0.68764500 0.62534694 0.40518051
0.56264500 0.62534694 0.33938646
0.69401367 0.62668625 0.67443875
0.56294800 0.50306855 0.53949604
0.68764500 0.50034694 0.47021312
0.56264500 0.50034694 0.27354365
0.72733657 0.50067148 0.73611161
0.56458692 0.86926120 0.60322628
0.68764500 0.87534694 0.40518051
0.56264500 0.87534694 0.33938646
0.68663752 0.87547609 0.67345664
0.56281455 0.74579948 0.53683998
0.68764500 0.75034694 0.47021312
0.56264500 0.75034694 0.27354365
0.72861133 0.75301631 0.73864389
0.81282483 0.11896611 0.60206754
0.93764500 0.12534694 0.40518051
0.81264500 0.12534694 0.33938646
0.93618518 0.13180593 0.66938138
0.81237472 0.99879744 0.53373121
0.93764500 0.00034694 0.47021312
0.81264500 0.00034694 0.27354365
0.98907056 0.00169861 0.71285442
0.81239466 0.37567864 0.59485217
0.93764500 0.37534694 0.40518051
0.81264500 0.37534694 0.33938646
0.93126506 0.36872512 0.66786740
0.81274702 0.24591346 0.53555180
0.93764500 0.25034694 0.47021312
0.81264500 0.25034694 0.27354365
0.89416867 0.25022807 0.73508294
0.81024595 0.62969380 0.60035771
0.93764500 0.62534694 0.40518051
0.81264500 0.62534694 0.33938646
0.93163038 0.63195519 0.67246256
0.81229032 0.50449769 0.53439263
0.93764500 0.50034694 0.47021312
0.81264500 0.50034694 0.27354365
0.87172329 0.49948715 0.70350760
0.80973408 0.88096084 0.60392816
0.93764500 0.87534694 0.40518051
0.81264500 0.87534694 0.33938646
0.93574186 0.87252972 0.66908132
0.81238542 0.75553706 0.53650319
0.93764500 0.75034694 0.47021312
0.81264500 0.75034694 0.27354365
0.88562927 0.75503663 0.73259530
0.71155252 0.74480073 0.85449463
0.75836767 0.66385548 0.87601583
0.61720890 0.73835431 0.87320575
0.91260205 0.76130443 0.80179255
0.75105984 0.81810028 0.89329796
position of ions in cartesian coordinates (Angst):
0.96210745 2.00547194 12.57694664
2.88242986 1.92546437 8.45284339
0.96229486 1.92546437 7.08025318
2.90707225 2.02951695 13.96658980
0.95947041 0.00014839 11.24445618
2.88242986 0.00532937 9.80954849
0.96229486 0.00532937 5.70664574
2.10980010 0.04646158 14.90982980
0.96082741 5.75954309 12.65916994
2.88242986 5.76573437 8.45284339
0.96229486 5.76573437 7.08025318
2.96574221 5.63585675 13.96237841
0.96204908 3.90241632 11.17588868
2.88242986 3.84559937 9.80954849
0.96229486 3.84559937 5.70664574
3.52815375 3.82892369 15.38907004
0.91613573 9.60478409 12.64938382
2.88242986 9.60600437 8.45284339
0.96229486 9.60600437 7.08025318
2.93695032 9.58189777 13.89646204
0.95554090 7.67937686 11.25676033
2.88242986 7.68586937 9.80954849
0.96229486 7.68586937 5.70664574
3.94631906 7.62764443 14.63907859
0.93092646 13.33986756 12.54112193
2.88242986 13.44627437 8.45284339
0.96229486 13.44627437 7.08025318
2.85793969 13.44887685 13.90318918
0.95907610 11.45069773 11.16878540
2.88242986 11.52613937 9.80954849
0.96229486 11.52613937 5.70664574
3.94722889 11.52132874 14.66288893
4.78504001 1.83441449 12.54101053
6.72269986 1.92546437 8.45284339
4.80256486 1.92546437 7.08025318
6.74596283 1.92117740 13.87019271
4.79869817 0.01263387 11.10135488
6.72269986 0.00532937 9.80954849
4.80256486 0.00532937 5.70664574
7.68337320 15.30812114 14.70381647
4.80637778 5.75220971 12.44027478
6.72269986 5.76573437 8.45284339
4.80256486 5.76573437 7.08025318
6.65943294 5.89641507 13.93654739
4.79548002 3.78002308 11.16925584
6.72269986 3.84559937 9.80954849
4.80256486 3.84559937 5.70664574
5.75964171 3.88840594 14.67436173
4.85269820 9.62144748 12.42559237
6.72269986 9.60600437 8.45284339
4.80256486 9.60600437 7.08025318
6.62870188 9.59407680 13.97199554
4.80685428 7.68423388 11.11016925
6.72269986 7.68586937 9.80954849
4.80256486 7.68586937 5.70664574
6.15992012 7.71639737 15.36839942
4.81209549 13.54205900 12.53671255
6.72269986 13.44627437 8.45284339
4.80256486 13.44627437 7.08025318
6.69998420 13.32790035 13.94231633
4.80555812 11.59316545 11.16409001
6.72269986 11.52613937 9.80954849
4.80256486 11.52613937 5.70664574
6.17321375 11.49177679 15.33319222
8.66576158 2.02391522 12.50019919
10.56296986 1.92546437 8.45284339
8.64283486 1.92546437 7.08025318
10.52298788 1.82632550 13.93568683
8.64951017 15.34973630 11.23666842
10.56296986 0.00532937 9.80954849
8.64283486 0.00532937 5.70664574
9.91729942 0.00070722 15.31088436
8.64876393 5.79929173 12.63417339
10.56296986 5.76573437 8.45284339
8.64283486 5.76573437 7.08025318
10.65049668 5.87842556 13.92029261
8.64637036 3.93307489 11.16716506
10.56296986 3.84559937 9.80954849
8.64283486 3.84559937 5.70664574
11.50939441 3.83057624 14.64094573
8.66718493 9.61440228 12.72596146
10.56296986 9.60600437 8.45284339
8.64283486 9.60600437 7.08025318
10.66079951 9.62657762 14.07008725
8.64748926 7.72767624 11.25492323
10.56296986 7.68586937 9.80954849
8.64283486 7.68586937 5.70664574
11.17267524 7.69085466 15.35670152
8.67266485 13.35279083 12.58445840
10.56296986 13.44627437 8.45284339
8.64283486 13.44627437 7.08025318
10.54749388 13.44825826 14.04959855
8.64543933 11.45628548 11.19951272
10.56296986 11.52613937 9.80954849
8.64283486 11.52613937 5.70664574
11.19225693 11.56714378 15.40952974
12.48586724 1.82744793 12.56028485
14.40323986 1.92546437 8.45284339
12.48310486 1.92546437 7.08025318
14.38081544 2.02468144 13.96458080
12.47895306 15.34260738 11.13465780
14.40323986 0.00532937 9.80954849
12.48310486 0.00532937 5.70664574
15.19319200 0.02609248 14.87151188
12.47925936 5.77082964 12.40975838
14.40323986 5.76573437 8.45284339
12.48310486 5.76573437 7.08025318
14.30523709 5.66401607 13.93299627
12.48467199 3.77749633 11.17263881
14.40323986 3.84559937 9.80954849
12.48310486 3.84559937 5.70664574
13.73539647 3.84377340 15.33524149
12.44625286 9.67277684 12.52461452
14.40323986 9.60600437 8.45284339
12.48310486 9.60600437 7.08025318
14.31084880 9.70751423 14.02886013
12.47765659 7.74962938 11.14845630
14.40323986 7.68586937 9.80954849
12.48310486 7.68586937 5.70664574
13.39061120 7.67266207 14.67651927
12.43838998 13.53250994 12.59910096
14.40323986 13.44627437 8.45284339
12.48310486 13.44627437 7.08025318
14.37400557 13.40299883 13.95832097
12.47911743 11.60586522 11.19248663
14.40323986 11.52613937 9.80954849
12.48310486 11.52613937 5.70664574
13.60422207 11.59817808 15.28334454
10.93021518 11.44094360 17.82639861
11.64934645 10.19753714 18.27537216
9.48099529 11.34191962 18.21674850
14.01855310 11.69445825 16.72693203
11.53709029 12.56690385 18.63591058
--------------------------------------------------------------------------------------------------------
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 170295. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12484. 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
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1598
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 0.0257: real time 0.0257
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4936: real time 0.4933
SETDIJ: cpu time 0.0356: real time 0.0356
EDDAV: cpu time 5.2000: real time 5.7437
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 5.7373: real time 6.2807
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1531155E+04 (-0.1224890E+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 = 25777.83838173
-Hartree energ DENC = -38342.91570449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.30003673
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00507368
eigenvalues EBANDS = -419.25308788
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1531.15457271 eV
energy without entropy = 1531.14949903 energy(sigma->0) = 1531.15288148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 11.1426: real time 11.3562
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 11.1438: real time 11.3573
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2028676E+04 (-0.1944274E+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 = 25777.83838173
-Hartree energ DENC = -38342.91570449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.30003673
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.04858169
eigenvalues EBANDS = -2447.97212793
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.52095934 eV
energy without entropy = -497.56954103 energy(sigma->0) = -497.53715324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.2953: real time 13.3283
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 13.2966: real time 13.3296
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1691447E+03 (-0.1646940E+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 = 25777.83838173
-Hartree energ DENC = -38342.91570449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.30003673
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26939963
eigenvalues EBANDS = -2616.79884244
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.66565516 eV
energy without entropy = -666.39625553 energy(sigma->0) = -666.57585529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 15.4903: real time 15.5158
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 15.4914: real time 15.5169
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8723204E+01 (-0.8653913E+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 = 25777.83838173
-Hartree energ DENC = -38342.91570449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.30003673
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25890048
eigenvalues EBANDS = -2625.53254570
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.38885927 eV
energy without entropy = -675.12995879 energy(sigma->0) = -675.30255911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.2482: real time 13.3409
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1324: real time 0.1541
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 13.4050: real time 13.5195
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2281236E+00 (-0.2276128E+00)
number of electron 520.0000002 magnetization
augmentation part -30.7950917 magnetization
Broyden mixing:
rms(total) = 0.40976E+01 rms(broyden)= 0.40973E+01
rms(prec ) = 0.42769E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25777.83838173
-Hartree energ DENC = -38342.91570449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.30003673
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25950113
eigenvalues EBANDS = -2625.76006864
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.61698287 eV
energy without entropy = -675.35748173 energy(sigma->0) = -675.53048249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.4655: real time 0.4653
SETDIJ: cpu time 0.0305: real time 0.0305