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 20:39:04
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 2.35 100 2.38 4 2.40 5 2.41
2 0.188 0.125 0.404- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.338- 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 0.000 0.538- 102 2.39 6 2.40 25 2.41 1 2.41
6 0.188 0.000 0.469- 37 2.31 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.272- 3 2.36 27 2.36
8 0.134 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 2.38 12 2.40
10 0.188 0.375 0.404- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.338- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.193 0.366 0.669- 24 2.32 16 2.38 41 2.39 9 2.40
13 0.063 0.254 0.535- 1 2.35 14 2.36 110 2.36 9 2.38
14 0.188 0.250 0.469- 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 0.250 0.739- 48 2.35 12 2.38 4 2.38
17 0.061 0.624 0.604- 29 2.36 21 2.37 20 2.38 116 2.38
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.338- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.191 0.623 0.665- 32 2.32 24 2.33 17 2.38 49 2.41
21 0.062 0.499 0.538- 17 2.37 9 2.38 118 2.40 22 2.40
22 0.188 0.500 0.469- 53 2.33 18 2.35 10 2.35 21 2.40
23 0.063 0.500 0.272- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.600- 29 2.33 28 2.36 124 2.37 5 2.41
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.338- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.665- 8 2.33 32 2.34 25 2.36 57 2.38
29 0.062 0.746 0.534- 25 2.33 126 2.35 30 2.35 17 2.36
30 0.188 0.750 0.469- 18 2.35 26 2.35 29 2.35 61 2.36
31 0.063 0.750 0.272- 19 2.36 27 2.36
32 0.258 0.749 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.600- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.404- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.338- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.34 48 2.35 65 2.36 33 2.37
37 0.312 0.001 0.531- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.469- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.272- 35 2.36 59 2.36
40 0.500 0.996 0.705- 72 2.33 60 2.34 36 2.34
41 0.313 0.374 0.595- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.404- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.338- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.667- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.534- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.469- 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 0.375 0.253 0.703- 44 2.32 36 2.35 16 2.35
49 0.316 0.626 0.595- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.404- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.338- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.624 0.669- 49 2.35 64 2.39 81 2.39 56 2.39
53 0.313 0.500 0.532- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.469- 53 2.32 50 2.35 42 2.35 85 2.40
55 0.313 0.500 0.272- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39
57 0.314 0.882 0.600- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.404- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.338- 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 2.37 89 2.39
61 0.313 0.755 0.534- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.469- 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 0.735- 32 2.33 60 2.37 52 2.39
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.404- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.338- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.685 0.118 0.668- 80 2.33 65 2.36 72 2.38 97 2.39
69 0.563 1.000 0.537- 70 2.39 38 2.39 65 2.39 89 2.40
70 0.688 0.000 0.469- 101 2.34 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.272- 67 2.36 91 2.36
72 0.646 0.999 0.735- 40 2.33 92 2.37 68 2.38
73 0.563 0.377 0.605- 85 2.37 77 2.38 76 2.38 44 2.38
74 0.688 0.375 0.404- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.338- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.667- 80 2.33 105 2.37 73 2.38 88 2.38
77 0.563 0.256 0.534- 65 2.33 78 2.35 46 2.36 73 2.38
78 0.688 0.250 0.469- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.272- 67 2.36 75 2.36
80 0.746 0.249 0.701- 112 2.32 76 2.33 68 2.33
81 0.561 0.625 0.607- 84 2.38 93 2.38 85 2.38 52 2.39
82 0.688 0.625 0.404- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.338- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.691 0.622 0.670- 96 2.32 113 2.37 88 2.38 81 2.38
85 0.562 0.502 0.538- 73 2.37 81 2.38 54 2.40 86 2.40
86 0.688 0.500 0.469- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.272- 75 2.36 83 2.36
88 0.726 0.501 0.736- 120 2.34 84 2.38 76 2.38
89 0.563 0.870 0.601- 93 2.34 92 2.36 60 2.39 69 2.40
90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.338- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.684 0.878 0.670- 96 2.33 89 2.36 72 2.37 121 2.39
93 0.563 0.746 0.535- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.469- 82 2.35 90 2.35 125 2.37 93 2.37
95 0.563 0.750 0.272- 83 2.36 91 2.36
96 0.732 0.751 0.719- 84 2.32 92 2.33 128 2.36
97 0.813 0.119 0.602- 101 2.34 100 2.37 68 2.39 109 2.40
98 0.938 0.125 0.404- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.338- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.128 0.669- 104 2.34 112 2.37 97 2.37 1 2.38
101 0.813 0.999 0.533- 102 2.34 70 2.34 97 2.34 121 2.37
102 0.938 0.000 0.469- 101 2.34 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.272- 99 2.36 123 2.36
104 0.986 0.001 0.720- 8 2.28 124 2.32 100 2.34
105 0.812 0.374 0.594- 109 2.35 117 2.35 76 2.37 108 2.38
106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.338- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.932 0.370 0.666- 120 2.34 112 2.35 105 2.38 9 2.38
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.36 97 2.40
110 0.938 0.250 0.469- 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 0.892 0.249 0.729- 80 2.32 108 2.35 100 2.37
113 0.810 0.629 0.598- 125 2.34 117 2.37 84 2.37 116 2.40
114 0.938 0.625 0.404- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.338- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.631 0.668- 128 2.32 120 2.32 17 2.38 113 2.40
117 0.812 0.502 0.533- 86 2.33 118 2.34 105 2.35 113 2.37
118 0.938 0.500 0.469- 117 2.34 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.272- 107 2.36 115 2.36
120 0.870 0.501 0.700- 116 2.32 108 2.34 88 2.34
121 0.811 0.879 0.605- 101 2.37 124 2.38 125 2.38 92 2.39
122 0.938 0.875 0.404- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.338- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.939 0.875 0.669- 104 2.32 128 2.34 25 2.37 121 2.38
125 0.813 0.756 0.535- 113 2.34 126 2.37 94 2.37 121 2.38
126 0.938 0.750 0.469- 114 2.35 122 2.35 29 2.35 125 2.37
127 0.813 0.750 0.272- 115 2.36 123 2.36
128 0.886 0.753 0.724- 116 2.32 124 2.34 96 2.36
129 0.751 0.751 0.881- 133 1.48 132 1.48 130 1.50 131 1.55
130 0.770 0.657 0.896- 129 1.50
131 0.656 0.757 0.856- 129 1.55
132 0.816 0.779 0.833- 129 1.48
133 0.759 0.809 0.938- 129 1.48
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)
0.063343420 0.130802830 0.602049260
0.187582860 0.125198250 0.403952330
0.062582860 0.125198250 0.338158280
0.190244760 0.133523860 0.668756380
0.062355450 0.000498750 0.537764050
0.187582860 0.000198250 0.468984940
0.062582860 0.000198250 0.272315470
0.133755380 0.003616550 0.708985680
0.063395070 0.374627200 0.605664360
0.187582860 0.375198250 0.403952330
0.062582860 0.375198250 0.338158280
0.193412990 0.366484670 0.668800730
0.062721040 0.253611390 0.534706120
0.187582860 0.250198250 0.468984940
0.062582860 0.250198250 0.272315470
0.229369910 0.249587430 0.738564810
0.061045910 0.624484020 0.604017310
0.187582860 0.625198250 0.403952330
0.062582860 0.625198250 0.338158280
0.191490340 0.623186990 0.665194610
0.062376240 0.499027630 0.538007670
0.187582860 0.500198250 0.468984940
0.062582860 0.500198250 0.272315470
0.257212400 0.496019940 0.701486480
0.061702650 0.868544350 0.599822760
0.187582860 0.875198250 0.403952330
0.062582860 0.875198250 0.338158280
0.187066770 0.874915930 0.665290570
0.062457450 0.745631140 0.534102160
0.187582860 0.750198250 0.468984940
0.062582860 0.750198250 0.272315470
0.257654020 0.749436490 0.702152750
0.311737280 0.119596030 0.599981600
0.437582860 0.125198250 0.403952330
0.312582860 0.125198250 0.338158280
0.438970590 0.125066370 0.664189150
0.312395800 0.000910180 0.531168590
0.437582860 0.000198250 0.468984940
0.312582860 0.000198250 0.272315470
0.499903590 0.996479160 0.704635370
0.312810360 0.374396780 0.595465330
0.437582860 0.375198250 0.403952330
0.312582860 0.375198250 0.338158280
0.433272780 0.383947920 0.667417620
0.312179920 0.246230800 0.534258150
0.437582860 0.250198250 0.468984940
0.312582860 0.250198250 0.272315470
0.374562410 0.253161950 0.702885600
0.315877340 0.626280290 0.594574080
0.437582860 0.625198250 0.403952330
0.312582860 0.625198250 0.338158280
0.430528750 0.624274520 0.669126710
0.312834930 0.500119830 0.531582870
0.437582860 0.500198250 0.468984940
0.312582860 0.500198250 0.272315470
0.401317760 0.502186000 0.736774200
0.313674170 0.881560700 0.599806620
0.437582860 0.875198250 0.403952330
0.312582860 0.875198250 0.338158280
0.435823830 0.867887360 0.667758840
0.312848270 0.754556960 0.534153930
0.437582860 0.750198250 0.468984940
0.312582860 0.750198250 0.272315470
0.402475500 0.748137090 0.735093450
0.564064560 0.131711010 0.598580000
0.687582860 0.125198250 0.403952330
0.562582860 0.125198250 0.338158280
0.684635040 0.117840150 0.667789320
0.562801880 0.999968260 0.537274580
0.687582860 0.000198250 0.468984940
0.562582860 0.000198250 0.272315470
0.645664540 0.999287980 0.734999620
0.562667940 0.377292650 0.604786920
0.687582860 0.375198250 0.403952330
0.562582860 0.375198250 0.338158280
0.692817710 0.383133350 0.666513640
0.562807200 0.255784290 0.534388260
0.687582860 0.250198250 0.468984940
0.562582860 0.250198250 0.272315470
0.745723110 0.249367360 0.701280630
0.561246600 0.625056030 0.607132560
0.687582860 0.625198250 0.403952330
0.562582860 0.625198250 0.338158280
0.690729430 0.621686650 0.669625710
0.562417270 0.501824480 0.537755770
0.687582860 0.500198250 0.468984940
0.562582860 0.500198250 0.272315470
0.726282590 0.501138280 0.736236160
0.562596310 0.869550670 0.600991680
0.687582860 0.875198250 0.403952330
0.562582860 0.875198250 0.338158280
0.683939080 0.878292740 0.670324240
0.562510350 0.745729350 0.535375470
0.687582860 0.750198250 0.468984940
0.562582860 0.750198250 0.272315470
0.732192370 0.750537100 0.718925500
0.812657690 0.118696750 0.602304430
0.937582860 0.125198250 0.403952330
0.812582860 0.125198250 0.338158280
0.937764440 0.127830430 0.668530500
0.812781700 0.998507100 0.533003500
0.937582860 0.000198250 0.468984940
0.812582860 0.000198250 0.272315470
0.985806880 0.000866100 0.719547480
0.811717910 0.374376580 0.594204840
0.937582860 0.375198250 0.403952330
0.812582860 0.375198250 0.338158280
0.931837130 0.369672750 0.666159020
0.812844330 0.244794020 0.534620640
0.937582860 0.250198250 0.468984940
0.812582860 0.250198250 0.272315470
0.891694240 0.249402320 0.729377080
0.810142970 0.628808750 0.597664080
0.937582860 0.625198250 0.403952330
0.812582860 0.625198250 0.338158280
0.933411690 0.631354410 0.668458850
0.812268430 0.502467460 0.532854780
0.937582860 0.500198250 0.468984940
0.812582860 0.500198250 0.272315470
0.870127420 0.500925590 0.699809510
0.811392090 0.878856740 0.604648100
0.937582860 0.875198250 0.403952330
0.812582860 0.875198250 0.338158280
0.939455140 0.874558830 0.668778040
0.812585060 0.755533320 0.535231680
0.937582860 0.750198250 0.468984940
0.812582860 0.750198250 0.272315470
0.885755500 0.753146850 0.724111720
0.750807970 0.751129350 0.881119920
0.770107360 0.657278860 0.896098960
0.656179970 0.756695630 0.856236730
0.815614900 0.778988930 0.832885520
0.759327560 0.808622900 0.937529210
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
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42 42
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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
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102 102
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110 110
111 111
112 112
113 113
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115 115
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117 117
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120 120
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124 124
125 125
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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)
0.06334342 0.13080283 0.60204926
0.18758286 0.12519825 0.40395233
0.06258286 0.12519825 0.33815828
0.19024476 0.13352386 0.66875638
0.06235545 0.00049875 0.53776405
0.18758286 0.00019825 0.46898494
0.06258286 0.00019825 0.27231547
0.13375538 0.00361655 0.70898568
0.06339507 0.37462720 0.60566436
0.18758286 0.37519825 0.40395233
0.06258286 0.37519825 0.33815828
0.19341299 0.36648467 0.66880073
0.06272104 0.25361139 0.53470612
0.18758286 0.25019825 0.46898494
0.06258286 0.25019825 0.27231547
0.22936991 0.24958743 0.73856481
0.06104591 0.62448402 0.60401731
0.18758286 0.62519825 0.40395233
0.06258286 0.62519825 0.33815828
0.19149034 0.62318699 0.66519461
0.06237624 0.49902763 0.53800767
0.18758286 0.50019825 0.46898494
0.06258286 0.50019825 0.27231547
0.25721240 0.49601994 0.70148648
0.06170265 0.86854435 0.59982276
0.18758286 0.87519825 0.40395233
0.06258286 0.87519825 0.33815828
0.18706677 0.87491593 0.66529057
0.06245745 0.74563114 0.53410216
0.18758286 0.75019825 0.46898494
0.06258286 0.75019825 0.27231547
0.25765402 0.74943649 0.70215275
0.31173728 0.11959603 0.59998160
0.43758286 0.12519825 0.40395233
0.31258286 0.12519825 0.33815828
0.43897059 0.12506637 0.66418915
0.31239580 0.00091018 0.53116859
0.43758286 0.00019825 0.46898494
0.31258286 0.00019825 0.27231547
0.49990359 0.99647916 0.70463537
0.31281036 0.37439678 0.59546533
0.43758286 0.37519825 0.40395233
0.31258286 0.37519825 0.33815828
0.43327278 0.38394792 0.66741762
0.31217992 0.24623080 0.53425815
0.43758286 0.25019825 0.46898494
0.31258286 0.25019825 0.27231547
0.37456241 0.25316195 0.70288560
0.31587734 0.62628029 0.59457408
0.43758286 0.62519825 0.40395233
0.31258286 0.62519825 0.33815828
0.43052875 0.62427452 0.66912671
0.31283493 0.50011983 0.53158287
0.43758286 0.50019825 0.46898494
0.31258286 0.50019825 0.27231547
0.40131776 0.50218600 0.73677420
0.31367417 0.88156070 0.59980662
0.43758286 0.87519825 0.40395233
0.31258286 0.87519825 0.33815828
0.43582383 0.86788736 0.66775884
0.31284827 0.75455696 0.53415393
0.43758286 0.75019825 0.46898494
0.31258286 0.75019825 0.27231547
0.40247550 0.74813709 0.73509345
0.56406456 0.13171101 0.59858000
0.68758286 0.12519825 0.40395233
0.56258286 0.12519825 0.33815828
0.68463504 0.11784015 0.66778932
0.56280188 0.99996826 0.53727458
0.68758286 0.00019825 0.46898494
0.56258286 0.00019825 0.27231547
0.64566454 0.99928798 0.73499962
0.56266794 0.37729265 0.60478692
0.68758286 0.37519825 0.40395233
0.56258286 0.37519825 0.33815828
0.69281771 0.38313335 0.66651364
0.56280720 0.25578429 0.53438826
0.68758286 0.25019825 0.46898494
0.56258286 0.25019825 0.27231547
0.74572311 0.24936736 0.70128063
0.56124660 0.62505603 0.60713256
0.68758286 0.62519825 0.40395233
0.56258286 0.62519825 0.33815828
0.69072943 0.62168665 0.66962571
0.56241727 0.50182448 0.53775577
0.68758286 0.50019825 0.46898494
0.56258286 0.50019825 0.27231547
0.72628259 0.50113828 0.73623616
0.56259631 0.86955067 0.60099168
0.68758286 0.87519825 0.40395233
0.56258286 0.87519825 0.33815828
0.68393908 0.87829274 0.67032424
0.56251035 0.74572935 0.53537547
0.68758286 0.75019825 0.46898494
0.56258286 0.75019825 0.27231547
0.73219237 0.75053710 0.71892550
0.81265769 0.11869675 0.60230443
0.93758286 0.12519825 0.40395233
0.81258286 0.12519825 0.33815828
0.93776444 0.12783043 0.66853050
0.81278170 0.99850710 0.53300350
0.93758286 0.00019825 0.46898494
0.81258286 0.00019825 0.27231547
0.98580688 0.00086610 0.71954748
0.81171791 0.37437658 0.59420484
0.93758286 0.37519825 0.40395233
0.81258286 0.37519825 0.33815828
0.93183713 0.36967275 0.66615902
0.81284433 0.24479402 0.53462064
0.93758286 0.25019825 0.46898494
0.81258286 0.25019825 0.27231547
0.89169424 0.24940232 0.72937708
0.81014297 0.62880875 0.59766408
0.93758286 0.62519825 0.40395233
0.81258286 0.62519825 0.33815828
0.93341169 0.63135441 0.66845885
0.81226843 0.50246746 0.53285478
0.93758286 0.50019825 0.46898494
0.81258286 0.50019825 0.27231547
0.87012742 0.50092559 0.69980951
0.81139209 0.87885674 0.60464810
0.93758286 0.87519825 0.40395233
0.81258286 0.87519825 0.33815828
0.93945514 0.87455883 0.66877804
0.81258506 0.75553332 0.53523168
0.93758286 0.75019825 0.46898494
0.81258286 0.75019825 0.27231547
0.88575550 0.75314685 0.72411172
0.75080797 0.75112935 0.88111992
0.77010736 0.65727886 0.89609896
0.65617997 0.75669563 0.85623673
0.81561490 0.77898893 0.83288552
0.75932756 0.80862290 0.93752921
position of ions in cartesian coordinates (Angst):
0.97302334 2.00927274 12.55990350
2.88147532 1.92318033 8.42722119
0.96134032 1.92318033 7.05463098
2.92236498 2.05107070 13.95154210
0.95784706 0.00766134 11.21879059
2.88147532 0.00304533 9.78392630
0.96134032 0.00304533 5.68102355
2.05462709 0.05555411 14.79080254
0.97381674 5.75467839 12.63532143
2.88147532 5.76345033 8.42722119
0.96134032 5.76345033 7.05463098
2.97103241 5.62960033 13.95246733
0.96346291 3.89574485 11.15499630
2.88147532 3.84331533 9.78392630
0.96134032 3.84331533 5.68102355
3.52336954 3.83393248 15.40787998
0.93773111 9.59274899 12.60096080
2.88147532 9.60372033 8.42722119
0.96134032 9.60372033 7.05463098
2.94149843 9.57282521 13.87723674
0.95816641 7.66560335 11.22387297
2.88147532 7.68358533 9.78392630
0.96134032 7.68358533 5.68102355
3.95106025 7.61940198 14.63435483
0.94781934 13.34177924 12.51345443
2.88147532 13.44399033 8.42722119
0.96134032 13.44399033 7.05463098
2.87354762 13.43965359 13.87923865
0.95941389 11.45369959 11.14239653
2.88147532 11.52385533 9.78392630
0.96134032 11.52385533 5.68102355
3.95784401 11.51215388 14.64825450
4.78862130 1.83712418 12.51676814
6.72174532 1.92318033 8.42722119
4.80161032 1.92318033 7.05463098
6.74306235 1.92115451 13.85626091
4.79873688 0.01398135 11.08119663
6.72174532 0.00304533 9.78392630
4.80161032 0.00304533 5.68102355
7.67905904 15.30699610 14.70004672
4.80510496 5.75113889 12.42255008
6.72174532 5.76345033 8.42722119
4.80161032 5.76345033 7.05463098
6.65553784 5.89785471 13.92361300
4.79542073 3.78237102 11.14565078
6.72174532 3.84331533 9.78392630
4.80161032 3.84331533 5.68102355
5.75368315 3.88884097 14.66354316
4.85221709 9.62034164 12.40395689
6.72174532 9.60372033 8.42722119
4.80161032 9.60372033 7.05463098
6.61338657 9.58953084 13.95926789
4.80548239 7.68238072 11.08983931
6.72174532 7.68358533 9.78392630
4.80161032 7.68358533 5.68102355
6.16467422 7.71411932 15.37052442
4.81837402 13.54172444 12.51311772
6.72174532 13.44399033 8.42722119
4.80161032 13.44399033 7.05463098
6.69472472 13.33168717 13.93073150
4.80568730 11.59080983 11.14347656
6.72174532 11.52385533 9.78392630
4.80161032 11.52385533 5.68102355
6.18245835 11.49219369 15.33546075
8.66464083 2.02322336 12.48752807
10.56201532 1.92318033 8.42722119
8.64188032 1.92318033 7.05463098
10.51673362 1.81015197 13.93136737
8.64524470 15.36059244 11.20857931
10.56201532 0.00304533 9.78392630
8.64188032 0.00304533 5.68102355
9.91810465 15.35014260 15.33350327
8.64318724 5.79562258 12.61701634
10.56201532 5.76345033 8.42722119
8.64188032 5.76345033 7.05463098
10.64242827 5.88534204 13.90475424
8.64532642 3.92912294 11.14836513
10.56201532 3.84331533 9.78392630
8.64188032 3.84331533 5.68102355
11.45511235 3.83055197 14.63006040
8.62135392 9.60153568 12.66595090
10.56201532 9.60372033 8.42722119
8.64188032 9.60372033 7.05463098
10.61035003 9.54977837 13.96967799
8.63933668 7.70856598 11.21861785
10.56201532 7.68358533 9.78392630
8.64188032 7.68358533 5.68102355
11.15648497 7.69802521 15.35929987
8.64208693 13.35723741 12.53784035
10.56201532 13.44399033 8.42722119
8.64188032 13.44399033 7.05463098
10.50604292 13.49152504 13.98425067
8.64076649 11.45520820 11.16896023
10.56201532 11.52385533 9.78392630
8.64188032 11.52385533 5.68102355
11.24726557 11.52906044 14.99816627
12.48329979 1.82331027 12.56522683
14.40228532 1.92318033 8.42722119
12.48215032 1.92318033 7.05463098
14.40507458 1.96361346 13.94682981
12.48520472 15.33814744 11.11947638
14.40228532 0.00304533 9.78392630
12.48215032 0.00304533 5.68102355
15.14305835 0.01330423 15.01114196
12.46886375 5.75082860 12.39625384
14.40228532 5.76345033 8.42722119
12.48215032 5.76345033 7.05463098
14.31402470 5.67857269 13.89735618
12.48616678 3.76030052 11.15321302
14.40228532 3.84331533 9.78392630
12.48215032 3.84331533 5.68102355
13.69738656 3.83108899 15.21620629
12.44467097 9.65918151 12.46842022
14.40228532 9.60372033 8.42722119
12.48215032 9.60372033 7.05463098
14.33821164 9.69828560 13.94533505
12.47732033 7.71844285 11.11637379
14.40228532 7.68358533 9.78392630
12.48215032 7.68358533 5.68102355
13.36609691 7.69475806 14.59937001
12.46385881 13.50018869 12.61412029
14.40228532 13.44399033 8.42722119
12.48215032 13.44399033 7.05463098
14.43104556 13.43416815 13.95199397
12.48218411 11.60580777 11.16596049
14.40228532 11.52385533 9.78392630
12.48215032 11.52385533 5.68102355
13.60616110 11.56914901 15.10636077
11.53322129 11.53815804 18.38185328
11.82968077 10.09651315 18.69434482
10.07963301 11.62366211 17.86274216
12.52872573 11.96611127 17.37559109
11.66409140 12.42132106 19.55865938
--------------------------------------------------------------------------------------------------------
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 170285. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12474. 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 1592
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 0.0337: real time 0.0337
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.1300: real time 2.1346
SETDIJ: cpu time 0.0630: real time 0.0630
EDDAV: cpu time 11.4138: real time 11.4741
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 13.6132: real time 13.6785
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1530113E+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 = 25683.00465401
-Hartree energ DENC = -38247.01466550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.32261968
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01327503
eigenvalues EBANDS = -421.32141004
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1530.11263016 eV
energy without entropy = 1530.12590519 energy(sigma->0) = 1530.11705517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.6776: real time 13.7247
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 13.6787: real time 13.7258
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2027671E+04 (-0.1942271E+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 = 25683.00465401
-Hartree energ DENC = -38247.01466550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.32261968
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.02871114
eigenvalues EBANDS = -2449.03393974
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.55791337 eV
energy without entropy = -497.58662451 energy(sigma->0) = -497.56748375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.5167: real time 13.5598
DOS: cpu time 0.0018: real time 0.0019
--------------------------------------------
LOOP: cpu time 13.5192: real time 13.5624
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1681645E+03 (-0.1636754E+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 = 25683.00465401
-Hartree energ DENC = -38247.01466550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.32261968
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.13472706
eigenvalues EBANDS = -2617.03498422
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.72239605 eV
energy without entropy = -665.58766899 energy(sigma->0) = -665.67748703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------