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 20:19:30
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.064 0.131 0.600- 13 2.34 100 2.36 4 2.40 5 2.41
2 0.188 0.125 0.403- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.191 0.133 0.667- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.000 0.536- 6 2.39 102 2.39 25 2.40 1 2.41
6 0.188 0.000 0.468- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.271- 3 2.36 27 2.36
8 0.127 0.004 0.704- 4 2.33 104 2.34 28 2.34
9 0.065 0.375 0.604- 21 2.37 108 2.37 13 2.37 12 2.39
10 0.188 0.375 0.403- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.668- 24 2.32 16 2.38 41 2.39 9 2.39
13 0.063 0.253 0.533- 1 2.34 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.468- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.271- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.36 12 2.38 4 2.38
17 0.063 0.624 0.602- 21 2.36 29 2.37 116 2.37 20 2.37
18 0.188 0.625 0.403- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.664- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.499 0.536- 17 2.36 9 2.37 22 2.38 118 2.39
22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.38
23 0.063 0.500 0.271- 11 2.36 19 2.36
24 0.258 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.598- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.403- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.876 0.664- 8 2.34 32 2.34 25 2.36 57 2.37
29 0.062 0.746 0.533- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.468- 18 2.35 26 2.35 29 2.35 61 2.36
31 0.063 0.750 0.271- 19 2.36 27 2.36
32 0.257 0.750 0.701- 20 2.32 64 2.32 28 2.34
33 0.311 0.119 0.598- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.403- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.438 0.124 0.663- 48 2.35 40 2.35 65 2.36 33 2.37
37 0.312 0.001 0.530- 6 2.31 33 2.32 38 2.32 57 2.32
38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.38
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.500 0.996 0.704- 60 2.34 72 2.34 36 2.35
41 0.313 0.374 0.594- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.403- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.666- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.271- 35 2.36 43 2.36
48 0.374 0.253 0.702- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.593- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.403- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.623 0.668- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.530- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.468- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.271- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.38 52 2.39
57 0.314 0.881 0.598- 37 2.32 60 2.36 28 2.37 61 2.38
58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.435 0.868 0.666- 40 2.34 57 2.36 64 2.37 89 2.39
61 0.313 0.754 0.533- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.468- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.271- 51 2.36 59 2.36
64 0.402 0.748 0.733- 32 2.32 60 2.37 52 2.39
65 0.564 0.131 0.597- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.403- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.683 0.115 0.668- 80 2.32 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.536- 38 2.38 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 101 2.34 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.271- 67 2.36 91 2.36
72 0.645 0.000 0.739- 40 2.34 68 2.38 92 2.38
73 0.562 0.377 0.604- 85 2.37 77 2.38 44 2.38 76 2.38
74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.384 0.665- 80 2.32 105 2.37 73 2.38 88 2.40
77 0.563 0.255 0.533- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.468- 66 2.35 74 2.35 77 2.36 109 2.36
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.738 0.248 0.702- 112 2.29 76 2.32 68 2.32
81 0.560 0.624 0.605- 85 2.38 93 2.38 84 2.39 52 2.39
82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.617 0.665- 96 2.33 113 2.37 81 2.39 88 2.40
85 0.562 0.501 0.536- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.468- 117 2.32 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.271- 75 2.36 83 2.36
88 0.723 0.500 0.739- 120 2.35 76 2.40 84 2.40
89 0.562 0.870 0.599- 93 2.34 92 2.36 60 2.39 69 2.40
90 0.688 0.875 0.403- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.683 0.885 0.668- 96 2.33 89 2.36 72 2.38 121 2.40
93 0.562 0.746 0.534- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.468- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.271- 83 2.36 91 2.36
96 0.734 0.752 0.706- 128 2.29 84 2.33 92 2.33
97 0.813 0.119 0.604- 101 2.38 100 2.40 68 2.40 109 2.41
98 0.938 0.125 0.403- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.942 0.117 0.668- 112 2.34 1 2.36 104 2.37 97 2.40
101 0.813 1.000 0.531- 102 2.33 70 2.34 97 2.38 121 2.38
102 0.938 0.000 0.468- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.271- 99 2.36 123 2.36
104 0.981 0.000 0.736- 8 2.34 124 2.36 100 2.37
105 0.811 0.374 0.593- 117 2.34 109 2.35 76 2.37 108 2.40
106 0.938 0.375 0.403- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.934 0.371 0.663- 112 2.32 120 2.33 9 2.37 105 2.40
109 0.813 0.244 0.534- 105 2.35 110 2.36 78 2.36 97 2.41
110 0.938 0.250 0.468- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.271- 99 2.36 107 2.36
112 0.886 0.245 0.713- 80 2.29 108 2.32 100 2.34
113 0.810 0.627 0.593- 117 2.34 125 2.34 84 2.37 116 2.39
114 0.938 0.625 0.403- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.626 0.663- 128 2.31 120 2.34 17 2.37 113 2.39
117 0.812 0.500 0.530- 86 2.32 118 2.32 105 2.34 113 2.34
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.271- 107 2.36 115 2.36
120 0.866 0.499 0.699- 108 2.33 116 2.34 88 2.35
121 0.812 0.880 0.604- 101 2.38 92 2.40 124 2.40 125 2.41
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.942 0.884 0.668- 128 2.33 25 2.36 104 2.36 121 2.40
125 0.812 0.756 0.533- 113 2.34 94 2.36 126 2.36 121 2.41
126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.271- 115 2.36 123 2.36
128 0.883 0.755 0.707- 96 2.29 116 2.31 124 2.33
129 0.757 0.758 0.923- 132 1.49 133 1.50 130 1.50 131 1.50
130 0.793 0.668 0.915- 129 1.50
131 0.667 0.762 0.896- 129 1.50
132 0.815 0.821 0.888- 129 1.49
133 0.756 0.779 0.993- 129 1.50
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)
0.063662960 0.130841410 0.600164170
0.187520710 0.125049560 0.402724150
0.062520710 0.125049560 0.336930100
0.190513290 0.133072570 0.667102730
0.062643640 0.000243590 0.536173690
0.187520710 0.000049560 0.467756760
0.062520710 0.000049560 0.271087290
0.126795980 0.004415680 0.703693750
0.065202430 0.374834630 0.603756740
0.187520710 0.375049560 0.402724150
0.062520710 0.375049560 0.336930100
0.193862360 0.366064530 0.668011810
0.062605570 0.253365100 0.533367300
0.187520710 0.250049560 0.467756760
0.062520710 0.250049560 0.271087290
0.228931270 0.248738050 0.737895450
0.063060460 0.623585400 0.601544310
0.187520710 0.625049560 0.402724150
0.062520710 0.625049560 0.336930100
0.192028230 0.622896300 0.664266290
0.062908200 0.498559740 0.535846480
0.187520710 0.500049560 0.467756760
0.062520710 0.500049560 0.271087290
0.257551760 0.495587520 0.700849870
0.061959980 0.868554630 0.598067010
0.187520710 0.875049560 0.402724150
0.062520710 0.875049560 0.336930100
0.187305760 0.875723960 0.663554650
0.062325530 0.745809120 0.532547570
0.187520710 0.750049560 0.467756760
0.062520710 0.750049560 0.271087290
0.256870870 0.750047520 0.700997120
0.311366180 0.119382040 0.598195340
0.437520710 0.125049560 0.402724150
0.312520710 0.125049560 0.336930100
0.438181830 0.124387870 0.662680970
0.312360090 0.000758830 0.529711450
0.437520710 0.000049560 0.467756760
0.312520710 0.000049560 0.271087290
0.499559410 0.996378530 0.704208110
0.312635960 0.374162860 0.594252730
0.437520710 0.375049560 0.402724150
0.312520710 0.375049560 0.336930100
0.432751460 0.383722810 0.666484810
0.312130470 0.246230990 0.532868340
0.437520710 0.250049560 0.467756760
0.312520710 0.250049560 0.271087290
0.374224570 0.252585320 0.701648280
0.315913450 0.626155180 0.593369680
0.437520710 0.625049560 0.402724150
0.312520710 0.625049560 0.336930100
0.430121090 0.623481730 0.668210220
0.312716680 0.499900730 0.530471990
0.437520710 0.500049560 0.467756760
0.312520710 0.500049560 0.271087290
0.401399010 0.501724440 0.736505880
0.313577110 0.881321940 0.598145810
0.437520710 0.875049560 0.402724150
0.312520710 0.875049560 0.336930100
0.435468360 0.868180030 0.666251460
0.312810460 0.754208250 0.532781920
0.437520710 0.750049560 0.467756760
0.312520710 0.750049560 0.271087290
0.401650290 0.748174690 0.733289060
0.563642660 0.131138190 0.597322670
0.687520710 0.125049560 0.402724150
0.562520710 0.125049560 0.336930100
0.682616950 0.115262530 0.667754750
0.562399820 0.000166580 0.535545920
0.687520710 0.000049560 0.467756760
0.562520710 0.000049560 0.271087290
0.644580710 0.000452520 0.739094760
0.562173390 0.377174460 0.603664630
0.687520710 0.375049560 0.402724150
0.562520710 0.375049560 0.336930100
0.692657130 0.383729820 0.665283650
0.562809860 0.255407210 0.533353510
0.687520710 0.250049560 0.467756760
0.562520710 0.250049560 0.271087290
0.737707570 0.248246500 0.701872490
0.560453330 0.624099720 0.605219450
0.687520710 0.625049560 0.402724150
0.562520710 0.625049560 0.336930100
0.692213840 0.616811870 0.665463500
0.562025360 0.501161000 0.536128180
0.687520710 0.500049560 0.467756760
0.562520710 0.500049560 0.271087290
0.723067210 0.500029800 0.738545550
0.561899530 0.870063680 0.599113260
0.687520710 0.875049560 0.402724150
0.562520710 0.875049560 0.336930100
0.682718370 0.884825690 0.668344700
0.562497140 0.745599240 0.534118650
0.687520710 0.750049560 0.467756760
0.562520710 0.750049560 0.271087290
0.733989370 0.751597960 0.705868340
0.812574780 0.119451280 0.603778300
0.937520710 0.125049560 0.402724150
0.812520710 0.125049560 0.336930100
0.941685390 0.117118850 0.668402550
0.812843640 0.999990730 0.531234090
0.937520710 0.000049560 0.467756760
0.812520710 0.000049560 0.271087290
0.981463830 0.000123360 0.736408640
0.810736810 0.373690750 0.592555780
0.937520710 0.375049560 0.402724150
0.812520710 0.375049560 0.336930100
0.933563420 0.371408350 0.663342570
0.812716030 0.243707060 0.533527040
0.937520710 0.250049560 0.467756760
0.812520710 0.250049560 0.271087290
0.886172070 0.245173830 0.712984940
0.809838740 0.626607720 0.592518120
0.937520710 0.625049560 0.402724150
0.812520710 0.625049560 0.336930100
0.933051200 0.626015060 0.662755770
0.812362260 0.500124350 0.529983610
0.937520710 0.500049560 0.467756760
0.812520710 0.500049560 0.271087290
0.865947200 0.498655130 0.698843130
0.812243320 0.880267200 0.603950630
0.937520710 0.875049560 0.402724150
0.812520710 0.875049560 0.336930100
0.942294200 0.883808920 0.667980740
0.812473900 0.756337230 0.533474710
0.937520710 0.750049560 0.467756760
0.812520710 0.750049560 0.271087290
0.882879470 0.754821190 0.706898620
0.757498920 0.758193480 0.922667790
0.792934640 0.667893020 0.914533970
0.667017220 0.762305050 0.895738040
0.814860460 0.821325040 0.888171240
0.756355060 0.779097890 0.992714030
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
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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)
0.06366296 0.13084141 0.60016417
0.18752071 0.12504956 0.40272415
0.06252071 0.12504956 0.33693010
0.19051329 0.13307257 0.66710273
0.06264364 0.00024359 0.53617369
0.18752071 0.00004956 0.46775676
0.06252071 0.00004956 0.27108729
0.12679598 0.00441568 0.70369375
0.06520243 0.37483463 0.60375674
0.18752071 0.37504956 0.40272415
0.06252071 0.37504956 0.33693010
0.19386236 0.36606453 0.66801181
0.06260557 0.25336510 0.53336730
0.18752071 0.25004956 0.46775676
0.06252071 0.25004956 0.27108729
0.22893127 0.24873805 0.73789545
0.06306046 0.62358540 0.60154431
0.18752071 0.62504956 0.40272415
0.06252071 0.62504956 0.33693010
0.19202823 0.62289630 0.66426629
0.06290820 0.49855974 0.53584648
0.18752071 0.50004956 0.46775676
0.06252071 0.50004956 0.27108729
0.25755176 0.49558752 0.70084987
0.06195998 0.86855463 0.59806701
0.18752071 0.87504956 0.40272415
0.06252071 0.87504956 0.33693010
0.18730576 0.87572396 0.66355465
0.06232553 0.74580912 0.53254757
0.18752071 0.75004956 0.46775676
0.06252071 0.75004956 0.27108729
0.25687087 0.75004752 0.70099712
0.31136618 0.11938204 0.59819534
0.43752071 0.12504956 0.40272415
0.31252071 0.12504956 0.33693010
0.43818183 0.12438787 0.66268097
0.31236009 0.00075883 0.52971145
0.43752071 0.00004956 0.46775676
0.31252071 0.00004956 0.27108729
0.49955941 0.99637853 0.70420811
0.31263596 0.37416286 0.59425273
0.43752071 0.37504956 0.40272415
0.31252071 0.37504956 0.33693010
0.43275146 0.38372281 0.66648481
0.31213047 0.24623099 0.53286834
0.43752071 0.25004956 0.46775676
0.31252071 0.25004956 0.27108729
0.37422457 0.25258532 0.70164828
0.31591345 0.62615518 0.59336968
0.43752071 0.62504956 0.40272415
0.31252071 0.62504956 0.33693010
0.43012109 0.62348173 0.66821022
0.31271668 0.49990073 0.53047199
0.43752071 0.50004956 0.46775676
0.31252071 0.50004956 0.27108729
0.40139901 0.50172444 0.73650588
0.31357711 0.88132194 0.59814581
0.43752071 0.87504956 0.40272415
0.31252071 0.87504956 0.33693010
0.43546836 0.86818003 0.66625146
0.31281046 0.75420825 0.53278192
0.43752071 0.75004956 0.46775676
0.31252071 0.75004956 0.27108729
0.40165029 0.74817469 0.73328906
0.56364266 0.13113819 0.59732267
0.68752071 0.12504956 0.40272415
0.56252071 0.12504956 0.33693010
0.68261695 0.11526253 0.66775475
0.56239982 0.00016658 0.53554592
0.68752071 0.00004956 0.46775676
0.56252071 0.00004956 0.27108729
0.64458071 0.00045252 0.73909476
0.56217339 0.37717446 0.60366463
0.68752071 0.37504956 0.40272415
0.56252071 0.37504956 0.33693010
0.69265713 0.38372982 0.66528365
0.56280986 0.25540721 0.53335351
0.68752071 0.25004956 0.46775676
0.56252071 0.25004956 0.27108729
0.73770757 0.24824650 0.70187249
0.56045333 0.62409972 0.60521945
0.68752071 0.62504956 0.40272415
0.56252071 0.62504956 0.33693010
0.69221384 0.61681187 0.66546350
0.56202536 0.50116100 0.53612818
0.68752071 0.50004956 0.46775676
0.56252071 0.50004956 0.27108729
0.72306721 0.50002980 0.73854555
0.56189953 0.87006368 0.59911326
0.68752071 0.87504956 0.40272415
0.56252071 0.87504956 0.33693010
0.68271837 0.88482569 0.66834470
0.56249714 0.74559924 0.53411865
0.68752071 0.75004956 0.46775676
0.56252071 0.75004956 0.27108729
0.73398937 0.75159796 0.70586834
0.81257478 0.11945128 0.60377830
0.93752071 0.12504956 0.40272415
0.81252071 0.12504956 0.33693010
0.94168539 0.11711885 0.66840255
0.81284364 0.99999073 0.53123409
0.93752071 0.00004956 0.46775676
0.81252071 0.00004956 0.27108729
0.98146383 0.00012336 0.73640864
0.81073681 0.37369075 0.59255578
0.93752071 0.37504956 0.40272415
0.81252071 0.37504956 0.33693010
0.93356342 0.37140835 0.66334257
0.81271603 0.24370706 0.53352704
0.93752071 0.25004956 0.46775676
0.81252071 0.25004956 0.27108729
0.88617207 0.24517383 0.71298494
0.80983874 0.62660772 0.59251812
0.93752071 0.62504956 0.40272415
0.81252071 0.62504956 0.33693010
0.93305120 0.62601506 0.66275577
0.81236226 0.50012435 0.52998361
0.93752071 0.50004956 0.46775676
0.81252071 0.50004956 0.27108729
0.86594720 0.49865513 0.69884313
0.81224332 0.88026720 0.60395063
0.93752071 0.87504956 0.40272415
0.81252071 0.87504956 0.33693010
0.94229420 0.88380892 0.66798074
0.81247390 0.75633723 0.53347471
0.93752071 0.75004956 0.46775676
0.81252071 0.75004956 0.27108729
0.88287947 0.75482119 0.70689862
0.75749892 0.75819348 0.92266779
0.79293464 0.66789302 0.91453397
0.66701722 0.76230505 0.89573804
0.81486046 0.82132504 0.88817124
0.75635506 0.77909789 0.99271403
position of ions in cartesian coordinates (Angst):
0.97793182 2.00986537 12.52057690
2.88052063 1.92089630 8.40159900
0.96038563 1.92089630 7.02900879
2.92648989 2.04413839 13.91704379
0.96227397 0.00374181 11.18561263
2.88052063 0.00076130 9.75830411
0.96038563 0.00076130 5.65540136
1.94772319 0.06782961 14.68040272
1.00157974 5.75786474 12.59552481
2.88052063 5.76116630 8.40159900
0.96038563 5.76116630 7.02900879
2.97793522 5.62314653 13.93600894
0.96168917 3.89196157 11.12706594
2.88052063 3.84103130 9.75830411
0.96038563 3.84103130 5.65540136
3.51663155 3.82088509 15.39391585
0.96867677 9.57894522 12.54936927
2.88052063 9.60143630 8.40159900
0.96038563 9.60143630 7.02900879
2.94976100 9.56835990 13.85787020
0.96633789 7.65841605 11.17878640
2.88052063 7.68130130 9.75830411
0.96038563 7.68130130 5.65540136
3.95627319 7.61275954 14.62107392
0.95177221 13.34193716 12.47682612
2.88052063 13.44170630 8.40159900
0.96038563 13.44170630 7.02900879
2.87721876 13.45206581 13.84302402
0.95738745 11.45643356 11.10996480
2.88052063 11.52157130 9.75830411
0.96038563 11.52157130 5.65540136
3.94581398 11.52153996 14.62414584
4.78292080 1.83383707 12.47950333
6.72079063 1.92089630 8.40159900
4.80065563 1.92089630 7.02900879
6.73094615 1.91073202 13.82479738
4.79818833 0.01165645 11.05079789
6.72079063 0.00076130 9.75830411
4.80065563 0.00076130 5.65540136
7.67377206 15.30545031 14.69113325
4.80242599 5.74754563 12.39725291
6.72079063 5.76116630 8.40159900
4.80065563 5.76116630 7.02900879
6.64752980 5.89439678 13.90415279
4.79466112 3.78237394 11.11665668
6.72079063 3.84103130 9.75830411
4.80065563 3.84103130 5.65540136
5.74849356 3.87998331 14.63773029
4.85277178 9.61841981 12.37883079
6.72079063 9.60143630 8.40159900
4.80065563 9.60143630 7.02900879
6.60712447 9.57735273 13.94014815
4.80366594 7.67901511 11.06666422
6.72079063 7.68130130 9.75830411
4.80065563 7.68130130 5.65540136
6.16592230 7.70702926 15.36492675
4.81688307 13.53805683 12.47847004
6.72079063 13.44170630 8.40159900
4.80065563 13.44170630 7.02900879
6.68926432 13.33618290 13.89928466
4.80510650 11.58545326 11.11485379
6.72079063 11.52157130 9.75830411
4.80065563 11.52157130 5.65540136
6.16978224 11.49277127 15.29781771
8.65815999 2.01442423 12.46129776
10.56106063 1.92089630 8.40159900
8.64092563 1.92089630 7.02900879
10.48573358 1.77055694 13.93064617
8.63906863 0.00255885 11.17251614
10.56106063 0.00076130 9.75830411
8.64092563 0.00076130 5.65540136
9.90145585 0.00695120 15.41893576
8.63559042 5.79380705 12.59360322
10.56106063 5.76116630 8.40159900
8.64092563 5.76116630 7.02900879
10.63996159 5.89450446 13.87909428
8.64536728 3.92333059 11.12677826
10.56106063 3.84103130 9.75830411
8.64092563 3.84103130 5.65540136
11.33198500 3.81333435 14.64240774
8.60916844 9.58684573 12.62603975
10.56106063 9.60143630 8.40159900
8.64092563 9.60143630 7.02900879
10.63315217 9.47489648 13.88284630
8.63331652 7.69837421 11.18466320
10.56106063 7.68130130 9.75830411
8.64092563 7.68130130 5.65540136
11.10709326 7.68099776 15.40747818
8.63138363 13.36511779 12.49865290
10.56106063 13.44170630 8.40159900
8.64092563 13.44170630 7.02900879
10.48729150 13.59187821 13.94295366
8.64056357 11.45320957 11.14274055
10.56106063 11.52157130 9.75830411
8.64092563 11.52157130 5.65540136
11.27486943 11.54535639 14.72576884
12.48202620 1.83490067 12.59597459
14.40133063 1.92089630 8.40159900
12.48119563 1.92089630 7.02900879
14.46530461 1.79907202 13.94416053
12.48615618 15.36093760 11.08256309
14.40133063 0.00076130 9.75830411
12.48119563 0.00076130 5.65540136
15.07634441 0.00189494 15.36289813
12.45379300 5.74029351 12.36185128
14.40133063 5.76116630 8.40159900
12.48119563 5.76116630 7.02900879
14.34054238 5.70523338 13.83859963
12.48419595 3.74360365 11.13039843
14.40133063 3.84103130 9.75830411
12.48119563 3.84103130 5.65540136
13.61256006 3.76613482 14.87423478
12.43999767 9.62537132 12.36106562
14.40133063 9.60143630 8.40159900
12.48119563 9.60143630 7.02900879
14.33267413 9.61626742 13.82635785
12.47876166 7.68245015 11.05647567
14.40133063 7.68130130 9.75830411
12.48119563 7.68130130 5.65540136
13.30188421 7.65988134 14.57920947
12.47693462 13.52185488 12.59956973
14.40133063 13.44170630 8.40159900
12.48119563 13.44170630 7.02900879
14.47465659 13.57625952 13.93536076
12.48047658 11.61815670 11.12930672
14.40133063 11.52157130 9.75830411
12.48119563 11.52157130 5.65540136
13.56198217 11.59486869 14.74726246
11.63600151 11.64667070 19.24862162
12.18033244 10.25955811 19.07893452
10.24610488 11.70982886 18.68681533
12.51713671 12.61643965 18.52895736
11.61843059 11.96778502 20.70992068
--------------------------------------------------------------------------------------------------------
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 170282. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12471. 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 0.0252: real time 0.0256
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.9653: real time 2.0104
SETDIJ: cpu time 0.0788: real time 0.0791
EDDAV: cpu time 10.6895: real time 11.2272
DOS: cpu time 0.0007: real time 0.0009
--------------------------------------------
LOOP: cpu time 12.7381: real time 13.3214
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528732E+04 (-0.1224622E+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 = 25544.42134270
-Hartree energ DENC = -38106.95772168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38433294
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00761735
eigenvalues EBANDS = -424.13481897
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.73203287 eV
energy without entropy = 1528.72441552 energy(sigma->0) = 1528.72949376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.7390: real time 13.3711
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 12.7405: real time 13.3726
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2024260E+04 (-0.1941817E+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 = 25544.42134270
-Hartree energ DENC = -38106.95772168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38433294
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00791488
eigenvalues EBANDS = -2448.39531924
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.52816987 eV
energy without entropy = -495.53608475 energy(sigma->0) = -495.53080816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 12.2491: real time 13.2308
DOS: cpu time 0.0155: real time 0.0155
--------------------------------------------
LOOP: cpu time 12.2653: real time 13.2471
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1705819E+03 (-0.1657660E+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 = 25544.42134270
-Hartree energ DENC = -38106.95772168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38433294
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.10114705
eigenvalues EBANDS = -2618.86819825
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.11011081 eV
energy without entropy = -666.00896376 energy(sigma->0) = -666.07639512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.4701: real time 15.4300
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 14.4712: real time 15.4311
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8272267E+01 (-0.8213595E+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 = 25544.42134270
-Hartree energ DENC = -38106.95772168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38433294
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11847711
eigenvalues EBANDS = -2627.12313525
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.38237787 eV
energy without entropy = -674.26390076 energy(sigma->0) = -674.34288550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.4712: real time 13.7332
DOS: cpu time 0.0008: real time 0.0009
CHARGE: cpu time 0.2212: real time 0.3092
MIXING: cpu time 0.0280: real time 0.0280
--------------------------------------------
LOOP: cpu time 13.7223: real time 14.0723
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2042010E+00 (-0.2035689E+00)
number of electron 519.9999982 magnetization
augmentation part -30.8598797 magnetization
Broyden mixing:
rms(total) = 0.41033E+01 rms(broyden)= 0.41031E+01
rms(prec ) = 0.42884E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38106.95772168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38433294
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12010896
eigenvalues EBANDS = -2627.32570441
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.58657888 eV
energy without entropy = -674.46646992 energy(sigma->0) = -674.54654256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.0281: real time 1.0287
SETDIJ: cpu time 0.0435: real time 0.0435
EDDAV: cpu time 10.9919: real time 11.1812
DOS: cpu time 0.0264: real time 0.0265
CHARGE: cpu time 0.1959: real time 0.3395
MIXING: cpu time 0.0331: real time 0.0331
--------------------------------------------
LOOP: cpu time 12.3214: real time 12.6552
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1358265E+02 (-0.2011002E+01)
number of electron 519.9999985 magnetization
augmentation part -30.4788822 magnetization
Broyden mixing:
rms(total) = 0.24432E+01 rms(broyden)= 0.24432E+01
rms(prec ) = 0.25171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3340
2.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38357.84566678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.96783155
PAW double counting = 25091.23154451 -22828.00465761
entropy T*S EENTRO = -0.06196482
eigenvalues EBANDS = -2371.05880100
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.00393242 eV
energy without entropy = -660.94196760 energy(sigma->0) = -660.98327748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.6767: real time 0.6769
SETDIJ: cpu time 0.0437: real time 0.0436
EDDAV: cpu time 11.2211: real time 11.7084
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.1956: real time 0.2723
MIXING: cpu time 0.0325: real time 0.0325
--------------------------------------------
LOOP: cpu time 12.1763: real time 12.7404
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.3648283E+01 (-0.1842688E+01)
number of electron 519.9999983 magnetization
augmentation part -30.0526572 magnetization
Broyden mixing:
rms(total) = 0.53038E+00 rms(broyden)= 0.53031E+00
rms(prec ) = 0.62830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
0.7417 2.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38559.30738761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.50295658
PAW double counting = 53055.18321119 -50799.07365810
entropy T*S EENTRO = 0.09576173
eigenvalues EBANDS = -2180.45406510
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.35564964 eV
energy without entropy = -657.45141137 energy(sigma->0) = -657.38757022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.7996: real time 0.8006
SETDIJ: cpu time 0.0625: real time 0.0625
EDDAV: cpu time 12.9939: real time 13.3178
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2159: real time 0.2725
MIXING: cpu time 0.0813: real time 0.0812
--------------------------------------------
LOOP: cpu time 14.1548: real time 14.5362
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1737418E+00 (-0.4593811E+00)
number of electron 519.9999982 magnetization
augmentation part -30.0586645 magnetization
Broyden mixing:
rms(total) = 0.38197E+00 rms(broyden)= 0.38190E+00
rms(prec ) = 0.59018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
2.4552 0.6518 0.6518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38574.96149980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.02038621
PAW double counting = 57158.19447075 -54902.15100494
entropy T*S EENTRO = 0.01536481
eigenvalues EBANDS = -2167.30978088
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.52939145 eV
energy without entropy = -657.54475626 energy(sigma->0) = -657.53451306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.7454: real time 0.7463
SETDIJ: cpu time 0.1032: real time 0.1034
EDDAV: cpu time 12.4896: real time 12.6827
DOS: cpu time 0.0160: real time 0.0166
CHARGE: cpu time 0.1887: real time 0.2940
MIXING: cpu time 0.0478: real time 0.0478
--------------------------------------------
LOOP: cpu time 13.5917: real time 13.8918
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3504340E+00 (-0.2153546E+00)
number of electron 519.9999981 magnetization
augmentation part -30.0664180 magnetization
Broyden mixing:
rms(total) = 0.23109E+00 rms(broyden)= 0.23102E+00
rms(prec ) = 0.30882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
2.4445 0.9683 0.9683 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38579.95502359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.59166775
PAW double counting = 57885.95101314 -55629.70768970
entropy T*S EENTRO = 0.05706107
eigenvalues EBANDS = -2162.63609539
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.17895740 eV
energy without entropy = -657.23601847 energy(sigma->0) = -657.19797776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.7061: real time 0.7076
SETDIJ: cpu time 0.0482: real time 0.0485
EDDAV: cpu time 12.1718: real time 12.4300
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.2375: real time 0.2961
MIXING: cpu time 0.0227: real time 0.0227
--------------------------------------------
LOOP: cpu time 13.2031: real time 13.5215
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.4511489E-01 (-0.8370885E-01)
number of electron 519.9999982 magnetization
augmentation part -30.0779263 magnetization
Broyden mixing:
rms(total) = 0.15105E+00 rms(broyden)= 0.15103E+00
rms(prec ) = 0.19402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
2.3976 1.2376 1.2376 0.5263 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38584.51228823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.39921988
PAW double counting = 58080.04849867 -55823.52294361
entropy T*S EENTRO = 0.04644845
eigenvalues EBANDS = -2158.49778274
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.13384251 eV
energy without entropy = -657.18029096 energy(sigma->0) = -657.14932532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7031: real time 0.7044
SETDIJ: cpu time 0.0435: real time 0.0435
EDDAV: cpu time 12.5535: real time 12.9597
DOS: cpu time 0.0014: real time 0.0073
CHARGE: cpu time 0.1530: real time 0.3091
MIXING: cpu time 0.0307: real time 0.0307
--------------------------------------------
LOOP: cpu time 13.4871: real time 14.0565
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1901063E-01 (-0.2850501E-01)
number of electron 519.9999982 magnetization
augmentation part -30.0890615 magnetization
Broyden mixing:
rms(total) = 0.85299E-01 rms(broyden)= 0.85285E-01
rms(prec ) = 0.11952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.3188 1.3887 1.3887 0.7924 0.4287 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38591.40875358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.26975037
PAW double counting = 58019.02590606 -55762.20267057
entropy T*S EENTRO = 0.01076499
eigenvalues EBANDS = -2151.97377323
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11483188 eV
energy without entropy = -657.12559687 energy(sigma->0) = -657.11842021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.6979: real time 0.7570
SETDIJ: cpu time 0.0437: real time 0.0437
EDDAV: cpu time 12.2141: real time 12.6777
DOS: cpu time 0.0078: real time 0.0079
CHARGE: cpu time 0.2686: real time 0.4537
MIXING: cpu time 0.0708: real time 0.0718
--------------------------------------------
LOOP: cpu time 13.3046: real time 14.0135
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1660989E-03 (-0.1200540E-01)
number of electron 519.9999982 magnetization
augmentation part -30.0928591 magnetization
Broyden mixing:
rms(total) = 0.67427E-01 rms(broyden)= 0.67412E-01
rms(prec ) = 0.99752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
2.0383 2.0383 1.3293 0.9435 0.4824 0.3115 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38596.51945821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.19685020
PAW double counting = 57886.55155909 -55629.60770354
entropy T*S EENTRO = 0.02993221
eigenvalues EBANDS = -2147.07592214
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11499798 eV
energy without entropy = -657.14493018 energy(sigma->0) = -657.12497538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.1425: real time 1.1434
SETDIJ: cpu time 0.0428: real time 0.0428
EDDAV: cpu time 12.2953: real time 12.4985
DOS: cpu time 0.0182: real time 0.0182
CHARGE: cpu time 0.1940: real time 0.6991
MIXING: cpu time 0.0511: real time 0.0514
--------------------------------------------
LOOP: cpu time 13.7454: real time 14.4548
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.4219449E-02 (-0.5184981E-02)
number of electron 519.9999982 magnetization
augmentation part -30.0967108 magnetization
Broyden mixing:
rms(total) = 0.39554E-01 rms(broyden)= 0.39545E-01
rms(prec ) = 0.56121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0615
2.2172 2.2172 1.3019 0.9543 0.7213 0.4675 0.3266 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38602.07950210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.09388690
PAW double counting = 57705.25936016 -55448.21029550
entropy T*S EENTRO = 0.02979646
eigenvalues EBANDS = -2141.71969547
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11077853 eV
energy without entropy = -657.14057499 energy(sigma->0) = -657.12071068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.8278: real time 0.8291
SETDIJ: cpu time 0.0839: real time 0.0839
EDDAV: cpu time 12.6678: real time 12.9460
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.2130: real time 0.3162
MIXING: cpu time 0.0594: real time 0.0595
--------------------------------------------
LOOP: cpu time 13.8542: real time 14.2371
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1215632E-02 (-0.1867455E-02)
number of electron 519.9999982 magnetization
augmentation part -30.0985668 magnetization
Broyden mixing:
rms(total) = 0.26792E-01 rms(broyden)= 0.26788E-01
rms(prec ) = 0.37111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
2.4668 2.4668 1.3092 1.3092 0.9278 0.4626 0.4626 0.3141 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38606.27596051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.98277150
PAW double counting = 57597.85131979 -55340.75451273
entropy T*S EENTRO = 0.02116709
eigenvalues EBANDS = -2137.67224987
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10956290 eV
energy without entropy = -657.13072999 energy(sigma->0) = -657.11661860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.7595: real time 0.7603
SETDIJ: cpu time 0.0445: real time 0.0445
EDDAV: cpu time 11.9571: real time 12.2922
DOS: cpu time 0.0011: real time 0.0055
CHARGE: cpu time 0.3760: real time 0.4718
MIXING: cpu time 0.0774: real time 0.0775
--------------------------------------------
LOOP: cpu time 13.2176: real time 13.6537
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2695681E-03 (-0.9067154E-03)
number of electron 519.9999982 magnetization
augmentation part -30.0985634 magnetization
Broyden mixing:
rms(total) = 0.16234E-01 rms(broyden)= 0.16232E-01
rms(prec ) = 0.24832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
2.6538 2.6538 1.4412 1.4412 0.9658 0.6783 0.5108 0.4082 0.3114 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38612.93686278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.80429252
PAW double counting = 57470.57680919 -55213.44557688
entropy T*S EENTRO = 0.02392752
eigenvalues EBANDS = -2131.22728182
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10983247 eV
energy without entropy = -657.13375999 energy(sigma->0) = -657.11780831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.8371: real time 0.8496
SETDIJ: cpu time 0.0458: real time 0.0459
EDDAV: cpu time 11.6672: real time 12.1473
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.2137: real time 0.3868
MIXING: cpu time 0.0431: real time 0.1021
--------------------------------------------
LOOP: cpu time 12.8107: real time 13.5353
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4282229E-03 (-0.5104589E-03)
number of electron 519.9999982 magnetization
augmentation part -30.0979864 magnetization
Broyden mixing:
rms(total) = 0.10860E-01 rms(broyden)= 0.10858E-01
rms(prec ) = 0.17699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
2.9884 2.7022 1.5706 1.5706 0.9460 0.9460 0.5033 0.4602 0.3844 0.3124
0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38617.27170331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.69462258
PAW double counting = 57406.65384149 -55149.51586598
entropy T*S EENTRO = 0.02484816
eigenvalues EBANDS = -2127.01020329
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11026069 eV
energy without entropy = -657.13510885 energy(sigma->0) = -657.11854341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.9263: real time 0.9430
SETDIJ: cpu time 0.0464: real time 0.0464
EDDAV: cpu time 11.5610: real time 12.1698
DOS: cpu time 0.0032: real time 0.0033
CHARGE: cpu time 0.2108: real time 0.2466
MIXING: cpu time 0.1233: real time 0.1236
--------------------------------------------
LOOP: cpu time 12.8727: real time 13.5345
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1053642E-02 (-0.1850539E-03)
number of electron 519.9999982 magnetization
augmentation part -30.0968329 magnetization
Broyden mixing:
rms(total) = 0.61514E-02 rms(broyden)= 0.61505E-02
rms(prec ) = 0.10600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
3.3746 2.5571 1.7603 1.5273 0.9944 0.9944 0.7161 0.5204 0.4499 0.2847
0.3127 0.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38621.64829479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.60048518
PAW double counting = 57347.94819323 -55090.81211744
entropy T*S EENTRO = 0.02270701
eigenvalues EBANDS = -2122.72476198
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11131433 eV
energy without entropy = -657.13402135 energy(sigma->0) = -657.11888334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.9390: real time 0.9493
SETDIJ: cpu time 0.0438: real time 0.0438
EDDAV: cpu time 12.1274: real time 12.7717
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.1517: real time 0.3114
MIXING: cpu time 0.0678: real time 0.0679
--------------------------------------------
LOOP: cpu time 13.3358: real time 14.1503
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1023585E-02 (-0.5684590E-04)
number of electron 519.9999982 magnetization
augmentation part -30.0962603 magnetization
Broyden mixing:
rms(total) = 0.45095E-02 rms(broyden)= 0.45089E-02
rms(prec ) = 0.83688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
3.7054 2.4808 1.9738 1.4776 1.1950 1.1950 0.8296 0.5397 0.4605 0.4605
0.2846 0.3127 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38623.77627729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.56900598
PAW double counting = 57326.45307342 -55069.31665633
entropy T*S EENTRO = 0.02514869
eigenvalues EBANDS = -2120.63206525
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11233792 eV
energy without entropy = -657.13748661 energy(sigma->0) = -657.12072081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.9684: real time 0.9677
SETDIJ: cpu time 0.0618: real time 0.0618
EDDAV: cpu time 11.5227: real time 11.8920
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2379: real time 0.2746
MIXING: cpu time 0.0456: real time 0.0461
--------------------------------------------
LOOP: cpu time 12.8383: real time 13.2442
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1555835E-02 (-0.3533535E-04)
number of electron 519.9999982 magnetization
augmentation part -30.0958691 magnetization
Broyden mixing:
rms(total) = 0.32066E-02 rms(broyden)= 0.32064E-02
rms(prec ) = 0.55870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
3.7983 2.3443 2.3443 1.6030 1.2320 1.2320 0.8633 0.8633 0.5293 0.2846
0.3127 0.3743 0.4426 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38626.05636268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54305163
PAW double counting = 57311.36078310 -55054.22316341
entropy T*S EENTRO = 0.02331056
eigenvalues EBANDS = -2118.37885452
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11389375 eV
energy without entropy = -657.13720431 energy(sigma->0) = -657.12166394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 1.0234: real time 1.0267
SETDIJ: cpu time 0.0796: real time 0.0797
EDDAV: cpu time 11.7767: real time 12.0084
DOS: cpu time 0.0133: real time 0.0133
CHARGE: cpu time 0.1565: real time 0.2129
MIXING: cpu time 0.0396: real time 0.0401
--------------------------------------------
LOOP: cpu time 13.0901: real time 13.3823
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1568212E-02 (-0.1612380E-04)
number of electron 519.9999982 magnetization
augmentation part -30.0956282 magnetization
Broyden mixing:
rms(total) = 0.23310E-02 rms(broyden)= 0.23308E-02
rms(prec ) = 0.40452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
4.0837 2.4793 2.4793 1.5588 1.5588 1.0764 1.0764 0.8415 0.5883 0.2846
0.3127 0.5369 0.3727 0.4524 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38627.53657800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53806502
PAW double counting = 57320.35545329 -55063.21801167
entropy T*S EENTRO = 0.02399617
eigenvalues EBANDS = -2116.90570156
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11546196 eV
energy without entropy = -657.13945814 energy(sigma->0) = -657.12346069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.7389: real time 0.7426
SETDIJ: cpu time 0.0516: real time 0.0517
EDDAV: cpu time 10.2882: real time 10.6955
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1610: real time 0.2016
MIXING: cpu time 0.0839: real time 0.0840
--------------------------------------------
LOOP: cpu time 11.3259: real time 11.7777
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1341944E-02 (-0.1033108E-04)
number of electron 519.9999982 magnetization
augmentation part -30.0955434 magnetization
Broyden mixing:
rms(total) = 0.16589E-02 rms(broyden)= 0.16588E-02
rms(prec ) = 0.26942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
4.8685 2.6243 2.5797 1.7306 1.7306 1.2098 1.2098 0.8842 0.8842 0.5363
0.2846 0.3127 0.4843 0.4483 0.4483 0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38628.79569082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53726252
PAW double counting = 57321.08888952 -55063.95000037
entropy T*S EENTRO = 0.02364113
eigenvalues EBANDS = -2115.64982567
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11680391 eV
energy without entropy = -657.14044504 energy(sigma->0) = -657.12468428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.9106: real time 0.9151
SETDIJ: cpu time 0.0445: real time 0.0445
EDDAV: cpu time 10.0480: real time 10.3292
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1654: real time 0.2951
MIXING: cpu time 0.0951: real time 0.0950
--------------------------------------------
LOOP: cpu time 11.2662: real time 11.6816
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1105919E-02 (-0.8628445E-05)
number of electron 519.9999982 magnetization
augmentation part -30.0955440 magnetization
Broyden mixing:
rms(total) = 0.10827E-02 rms(broyden)= 0.10827E-02
rms(prec ) = 0.15657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
5.6565 3.0971 2.4036 2.1727 1.5913 1.2907 1.2907 0.9134 0.9134 0.7862
0.2846 0.3127 0.5445 0.3731 0.4830 0.4408 0.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38629.89112745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53828823
PAW double counting = 57318.89420524 -55061.75298246
entropy T*S EENTRO = 0.02401937
eigenvalues EBANDS = -2114.55718112
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11790983 eV
energy without entropy = -657.14192919 energy(sigma->0) = -657.12591628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.9573: real time 0.9709
SETDIJ: cpu time 0.0594: real time 0.0594
EDDAV: cpu time 9.1842: real time 9.6989
DOS: cpu time 0.0012: real time 0.0011
CHARGE: cpu time 0.3732: real time 0.4834
MIXING: cpu time 0.0387: real time 0.0387
--------------------------------------------
LOOP: cpu time 10.6152: real time 11.2537
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.4678806E-03 (-0.3153434E-05)
number of electron 519.9999982 magnetization
augmentation part -30.0956297 magnetization
Broyden mixing:
rms(total) = 0.64939E-03 rms(broyden)= 0.64930E-03
rms(prec ) = 0.98379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
6.4846 3.2812 2.3141 2.3141 1.6639 1.2755 1.2755 0.9869 0.9869 0.8539
0.2846 0.3127 0.5661 0.3731 0.5247 0.4865 0.4419 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38630.27087969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53972760
PAW double counting = 57322.23646067 -55065.09512889
entropy T*S EENTRO = 0.02379627
eigenvalues EBANDS = -2114.17634329
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11837771 eV
energy without entropy = -657.14217397 energy(sigma->0) = -657.12630980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.6987: real time 0.6997
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 8.4406: real time 8.7459
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1131: real time 0.2310
MIXING: cpu time 0.0770: real time 0.1054
--------------------------------------------
LOOP: cpu time 9.3775: real time 9.8300
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2124528E-03 (-0.9682564E-06)
number of electron 519.9999982 magnetization
augmentation part -30.0956537 magnetization
Broyden mixing:
rms(total) = 0.43228E-03 rms(broyden)= 0.43223E-03
rms(prec ) = 0.63164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
7.1001 3.2692 2.3203 2.0866 2.0866 1.2655 1.2655 1.1061 1.1061 0.8704
0.8704 0.2846 0.3127 0.5474 0.3731 0.5003 0.4446 0.4446 0.4649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38630.44360829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53969876
PAW double counting = 57322.58274488 -55065.44182282
entropy T*S EENTRO = 0.02377626
eigenvalues EBANDS = -2114.00342624
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11859016 eV
energy without entropy = -657.14236642 energy(sigma->0) = -657.12651558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.8037: real time 1.0145
SETDIJ: cpu time 0.0447: real time 0.0447
EDDAV: cpu time 7.8256: real time 8.3773
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1247: real time 0.4962
MIXING: cpu time 0.0489: real time 0.0810
--------------------------------------------
LOOP: cpu time 8.8499: real time 10.0161
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1198603E-03 (-0.3755500E-06)
number of electron 519.9999982 magnetization
augmentation part -30.0956504 magnetization
Broyden mixing:
rms(total) = 0.28745E-03 rms(broyden)= 0.28743E-03
rms(prec ) = 0.45185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
7.4474 3.3401 2.3405 2.3005 2.3005 1.4305 1.4305 1.0984 1.0984 0.8676
0.8676 0.7256 0.2846 0.3127 0.5456 0.3731 0.4994 0.4403 0.4403 0.4682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38630.53309040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53886997
PAW double counting = 57320.44377792 -55063.30319094
entropy T*S EENTRO = 0.02387146
eigenvalues EBANDS = -2113.91465292
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11871002 eV
energy without entropy = -657.14258148 energy(sigma->0) = -657.12666717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.6949: real time 0.6946
SETDIJ: cpu time 0.0452: real time 0.0452
EDDAV: cpu time 7.7687: real time 7.9099
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.2458: real time 0.4043
MIXING: cpu time 0.1775: real time 0.1775
--------------------------------------------
LOOP: cpu time 8.9343: real time 9.2336
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.9638765E-04 (-0.4441690E-06)
number of electron 519.9999982 magnetization
augmentation part -30.0956506 magnetization
Broyden mixing:
rms(total) = 0.19415E-03 rms(broyden)= 0.19412E-03
rms(prec ) = 0.30505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
7.8446 3.6632 2.4990 2.4990 2.3088 1.4916 1.4916 1.1792 1.0552 1.0552
0.8836 0.8836 0.2846 0.3127 0.5512 0.3731 0.5129 0.4852 0.4398 0.4398
0.4517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38630.58572368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53842466
PAW double counting = 57319.53900313 -55062.39868366
entropy T*S EENTRO = 0.02382232
eigenvalues EBANDS = -2113.86224467
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11880641 eV
energy without entropy = -657.14262873 energy(sigma->0) = -657.12674718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.0813: real time 1.0878
SETDIJ: cpu time 0.0527: real time 0.0527
EDDAV: cpu time 8.0618: real time 8.6350
DOS: cpu time 0.0071: real time 0.0071
CHARGE: cpu time 0.2195: real time 0.3144
MIXING: cpu time 0.1086: real time 0.1960
--------------------------------------------
LOOP: cpu time 9.5319: real time 10.2939
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5955317E-04 (-0.4018071E-06)
number of electron 519.9999982 magnetization
augmentation part -30.0956560 magnetization
Broyden mixing:
rms(total) = 0.14069E-03 rms(broyden)= 0.14067E-03
rms(prec ) = 0.21124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
7.9817 3.7522 2.7432 2.4521 2.2400 1.5053 1.5053 1.2338 1.1346 1.1346
0.8695 0.8695 0.2846 0.3127 0.5897 0.5897 0.5295 0.3731 0.4727 0.4449
0.4449 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38630.61190282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53846385
PAW double counting = 57319.90422174 -55062.76400272
entropy T*S EENTRO = 0.02381321
eigenvalues EBANDS = -2113.83597633
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11886596 eV
energy without entropy = -657.14267917 energy(sigma->0) = -657.12680370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.0538: real time 1.1384
SETDIJ: cpu time 0.0612: real time 0.0612
EDDAV: cpu time 7.6351: real time 7.9219
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.1482: real time 0.2652
MIXING: cpu time 0.0653: real time 0.1147
--------------------------------------------
LOOP: cpu time 8.9661: real time 9.5038
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1320949E-04 (-0.1002558E-06)
number of electron 519.9999982 magnetization
augmentation part -30.0956575 magnetization
Broyden mixing:
rms(total) = 0.10464E-03 rms(broyden)= 0.10462E-03
rms(prec ) = 0.14729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
8.1291 3.8166 3.0808 2.4204 2.2905 1.6296 1.6296 1.2977 1.2977 1.1396
0.8994 0.8994 0.8238 0.2846 0.3127 0.5752 0.5290 0.3731 0.4829 0.4686
0.4407 0.4407 0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38630.61979890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53843519
PAW double counting = 57319.78202693 -55062.64177238
entropy T*S EENTRO = 0.02382393
eigenvalues EBANDS = -2113.82816839
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11887917 eV
energy without entropy = -657.14270310 energy(sigma->0) = -657.12682048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.2838: real time 1.3976
SETDIJ: cpu time 0.0482: real time 0.0482
EDDAV: cpu time 7.3835: real time 7.7923
DOS: cpu time 0.0010: real time 0.0013
CHARGE: cpu time 0.1769: real time 0.3515
MIXING: cpu time 0.1203: real time 0.1202
--------------------------------------------
LOOP: cpu time 9.0148: real time 9.7122
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1011201E-04 (-0.9194900E-07)
number of electron 519.9999982 magnetization
augmentation part -30.0956564 magnetization
Broyden mixing:
rms(total) = 0.55875E-04 rms(broyden)= 0.55869E-04
rms(prec ) = 0.84731E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
8.2750 4.3035 3.2944 2.4024 2.4024 1.8108 1.8108 1.3312 1.3312 0.9868
0.9868 0.9481 0.8828 0.7891 0.2846 0.3127 0.5664 0.5366 0.3731 0.4771
0.4538 0.4437 0.4437 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38630.63017902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53829197
PAW double counting = 57319.29955888 -55062.15923181
entropy T*S EENTRO = 0.02382934
eigenvalues EBANDS = -2113.81801951
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11888928 eV
energy without entropy = -657.14271862 energy(sigma->0) = -657.12683240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.2588: real time 1.3344
SETDIJ: cpu time 0.0562: real time 0.0561
EDDAV: cpu time 6.6471: real time 7.0753
DOS: cpu time 0.0014: real time 0.0014
--------------------------------------------
LOOP: cpu time 7.9651: real time 8.4697
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3576170E-05 (-0.5305855E-07)
number of electron 519.9999982 magnetization
augmentation part -30.0956564 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25544.42134270
-Hartree energ DENC = -38630.63683177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53824355
PAW double counting = 57319.22865145 -55062.08829917
entropy T*S EENTRO = 0.02383813
eigenvalues EBANDS = -2113.81145276
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11889286 eV
energy without entropy = -657.14273099 energy(sigma->0) = -657.12683890
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.6067 2 -88.3125 3 -88.0476 4 -88.6342 5 -88.6158
6 -88.3228 7 -88.3904 8 -89.0745 9 -88.7943 10 -88.3097
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1844: real time 0.2319
FORLOC: cpu time 0.7203: real time 0.7212
FORNL : cpu time 1.6341: real time 1.6877
STRESS: cpu time 3.9284: real time 4.2984
FORCOR: cpu time 2.3670: real time 2.3648
FORHAR: cpu time 2.3567: real time 2.3532
MIXING: cpu time 0.3022: real time 0.3019
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
0.105E+01 0.466E-02 -.621E+02 -.605E-13 0.110E-12 0.127E-11 -.103E+01 -.437E-02 0.621E+02 0.942E-05 0.633E-04 0.494E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97793 2.00987 12.52058 0.007634 -0.001263 -0.008115
2.88052 1.92090 8.40160 -0.096053 0.035593 -0.002534
0.96039 1.92090 7.02901 -0.060301 -0.075014 -0.066427
2.92649 2.04414 13.91704 -0.002495 -0.000018 -0.009083
0.96227 0.00374 11.18561 0.003442 0.000204 -0.006017
2.88052 0.00076 9.75830 -0.401695 0.000128 -0.074226
0.96039 0.00076 5.65540 0.047302 -0.000715 0.050804
1.94772 0.06783 14.68040 -0.009634 -0.000194 0.006443
1.00158 5.75786 12.59552 0.007410 -0.000820 -0.003025
2.88052 5.76117 8.40160 -0.002890 -0.004397 0.000773
0.96039 5.76117 7.02901 -0.027948 -0.030851 -0.003972
2.97794 5.62315 13.93601 0.000739 0.001231 0.003543
0.96169 3.89196 11.12707 0.000562 0.001439 -0.005280
2.88052 3.84103 9.75830 -0.036124 -0.019214 -0.060251
0.96039 3.84103 5.65540 0.049753 0.043003 0.107488
3.51663 3.82089 15.39392 -0.000095 0.000790 -0.002173
0.96868 9.57895 12.54937 0.000665 -0.001216 0.004542
2.88052 9.60144 8.40160 -0.014767 0.022105 0.003452
0.96039 9.60144 7.02901 -0.018893 0.039381 -0.004827
2.94976 9.56836 13.85787 0.000257 0.001315 0.001752
0.96634 7.65842 11.17879 0.000712 0.001607 0.000376
2.88052 7.68130 9.75830 -0.264491 -0.041405 -0.059635
0.96039 7.68130 5.65540 -0.010681 0.002849 -0.079383
3.95627 7.61276 14.62107 -0.000611 0.001630 -0.000599
0.95177 13.34194 12.47683 0.000601 0.003233 -0.005363
2.88052 13.44171 8.40160 -0.108280 -0.023367 -0.010534
0.96039 13.44171 7.02901 -0.050153 0.045876 -0.056363
2.87722 13.45207 13.84302 -0.000768 0.001070 -0.004315
0.95739 11.45643 11.10996 0.000263 0.000069 0.000899
2.88052 11.52157 9.75830 0.030171 0.008493 -0.065597
0.96039 11.52157 5.65540 0.077376 -0.034705 0.088909
3.94581 11.52154 14.62415 -0.001912 0.000568 0.000058
4.78292 1.83384 12.47950 -0.000232 -0.000306 -0.002484
6.72079 1.92090 8.40160 0.096985 0.017161 -0.004096
4.80066 1.92090 7.02901 -0.002707 -0.012400 0.007783
6.73095 1.91073 13.82480 -0.002722 -0.001782 -0.004058
4.79819 0.01166 11.05080 -0.001327 -0.000086 0.001286
6.72079 0.00076 9.75830 0.345666 -0.005142 -0.099773
4.80066 0.00076 5.65540 0.019444 -0.000254 -0.035492
7.67377 15.30545 14.69113 -0.000337 0.002834 0.000513
4.80243 5.74755 12.39725 -0.002634 -0.001252 0.001115
6.72079 5.76117 8.40160 0.011986 -0.006389 -0.004001
4.80066 5.76117 7.02901 -0.012132 -0.006261 -0.063305
6.64753 5.89440 13.90415 0.000210 -0.000526 0.001261
4.79466 3.78237 11.11666 0.000706 -0.001446 -0.000075
6.72079 3.84103 9.75830 0.000036 0.029367 0.019810
4.80066 3.84103 5.65540 0.030116 0.010474 0.026194
5.74849 3.87998 14.63773 0.000302 -0.000569 -0.002138
4.85277 9.61842 12.37883 -0.000359 0.000940 -0.000779
6.72079 9.60144 8.40160 0.000331 -0.022591 -0.004828
4.80066 9.60144 7.02901 0.007390 0.008854 -0.059135
6.60712 9.57735 13.94015 0.001097 -0.000168 0.000695
4.80367 7.67902 11.06666 -0.000408 0.000035 0.000669
6.72079 7.68130 9.75830 0.322014 0.015612 -0.076741
4.80066 7.68130 5.65540 0.005937 -0.002529 0.097160
6.16592 7.70703 15.36493 -0.001742 -0.000418 0.001112
4.81688 13.53806 12.47847 0.000138 -0.000787 -0.001605
6.72079 13.44171 8.40160 0.099075 -0.039133 0.006593
4.80066 13.44171 7.02901 0.012534 0.014508 0.008270
6.68926 13.33618 13.89928 0.000163 0.004845 -0.002175
4.80511 11.58545 11.11485 0.001854 0.000108 -0.000278
6.72079 11.52157 9.75830 0.071976 0.005931 -0.003114
4.80066 11.52157 5.65540 -0.031397 -0.007671 0.024604
6.16978 11.49277 15.29782 -0.006871 0.003463 -0.008387
8.65816 2.01442 12.46130 -0.001598 0.000286 -0.000522
10.56106 1.92090 8.40160 -0.104496 0.026363 -0.055871
8.64093 1.92090 7.02901 0.038406 -0.045904 -0.078968
10.48573 1.77056 13.93065 -0.005426 -0.008414 -0.002334
8.63907 0.00256 11.17252 0.000040 0.002423 -0.000408
10.56106 0.00076 9.75830 -0.172292 -0.018678 0.151325
8.64093 0.00076 5.65540 -0.031162 0.001796 0.060872
9.90146 0.00695 15.41894 -0.001318 -0.002049 0.007420
8.63559 5.79381 12.59360 -0.002081 -0.001886 0.000227
10.56106 5.76117 8.40160 0.011459 0.032146 0.015637
8.64093 5.76117 7.02901 0.019422 -0.027484 -0.017200
10.63996 5.89450 13.87909 -0.000762 0.002400 -0.005388
8.64537 3.92333 11.12678 0.001777 -0.000252 -0.000127
10.56106 3.84103 9.75830 0.096993 -0.006635 0.086254
8.64093 3.84103 5.65540 -0.054478 0.017907 0.105917
11.33198 3.81333 14.64241 -0.009005 0.000204 -0.003980
8.60917 9.58685 12.62604 0.002777 0.000745 -0.000041
10.56106 9.60144 8.40160 -0.002109 -0.061724 0.005589
8.64093 9.60144 7.02901 0.019686 0.022775 -0.003341
10.63315 9.47490 13.88285 -0.000791 0.002887 -0.003961
8.63332 7.69837 11.18466 0.000386 -0.001435 0.003411
10.56106 7.68130 9.75830 -0.376801 0.014219 -0.055900
8.64093 7.68130 5.65540 0.002087 -0.011869 -0.043334
11.10709 7.68100 15.40748 0.000494 0.002446 -0.004001
8.63138 13.36512 12.49865 0.001841 0.000971 -0.000616
10.56106 13.44171 8.40160 -0.109631 -0.060694 -0.072733
8.64093 13.44171 7.02901 0.043911 0.080983 -0.060767
10.48729 13.59188 13.94295 -0.006276 0.004665 0.000656
8.64056 11.45321 11.14274 -0.000160 0.000812 -0.001211
10.56106 11.52157 9.75830 0.020722 0.082719 0.136668
8.64093 11.52157 5.65540 -0.009613 -0.019108 0.097418
11.27487 11.54536 14.72577 -0.010514 0.004554 -0.014007
12.48203 1.83490 12.59597 -0.007783 -0.002194 -0.002487
14.40133 1.92090 8.40160 0.111097 0.069066 -0.058780
12.48120 1.92090 7.02901 -0.014868 -0.021711 0.070310
14.46530 1.79907 13.94416 0.001825 -0.012379 0.007667
12.48616 15.36094 11.08256 -0.003289 -0.000474 -0.000469
14.40133 0.00076 9.75830 0.215445 0.009332 0.179547
12.48120 0.00076 5.65540 -0.010854 -0.001930 -0.034034
15.07634 0.00189 15.36290 0.000889 -0.002707 0.030572
12.45379 5.74029 12.36185 -0.002192 -0.003892 -0.003501
14.40133 5.76117 8.40160 -0.001972 0.044349 0.009067
12.48120 5.76117 7.02901 -0.016289 -0.002605 -0.031343
14.34054 5.70523 13.83860 -0.002407 0.008604 -0.005349
12.48420 3.74360 11.13040 -0.003104 -0.002910 -0.002540
14.40133 3.84103 9.75830 -0.036527 -0.095512 0.095113
12.48120 3.84103 5.65540 0.014038 0.053356 -0.042589
13.61256 3.76613 14.87423 -0.006145 -0.001706 -0.018492
12.44000 9.62537 12.36107 -0.002896 -0.002550 -0.005574
14.40133 9.60144 8.40160 -0.004711 -0.019841 0.024587
12.48120 9.60144 7.02901 0.019777 0.006248 -0.029855
14.33267 9.61627 13.82636 0.001577 -0.004373 -0.002266
12.47876 7.68245 11.05648 -0.000509 -0.003045 -0.002552
14.40133 7.68130 9.75830 0.299261 -0.037955 -0.027869
12.48120 7.68130 5.65540 0.004439 0.000344 0.074559
13.30188 7.65988 14.57921 -0.003423 0.009380 -0.001080
12.47693 13.52185 12.59957 -0.004978 0.000687 -0.001330
14.40133 13.44171 8.40160 0.112102 -0.037866 -0.044183
12.48120 13.44171 7.02901 0.016052 0.021758 0.077117
14.47466 13.57626 13.93536 0.006094 0.009966 0.007631
12.48048 11.61816 11.12931 -0.001489 -0.000156 -0.004017
14.40133 11.52157 9.75830 -0.116166 0.046811 0.025215
12.48120 11.52157 5.65540 -0.012138 -0.051012 -0.052306
13.56198 11.59487 14.74726 0.001126 0.004293 -0.030128
11.63600 11.64667 19.24862 -0.006952 -0.125335 0.094403
12.18033 10.25956 19.07893 -0.017324 0.030429 -0.056639
10.24610 11.70983 18.68682 0.049814 0.014209 0.001598
12.51714 12.61644 18.52896 0.013595 0.037409 -0.041155
11.61843 11.96779 20.70992 -0.036788 0.046917 -0.011455
-----------------------------------------------------------------------------------
total drift: 0.024033 0.000350 0.065607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.1188928579 eV
energy without entropy= -657.1427309887 energy(sigma->0) = -657.12683890
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.4056: real time 2.4051
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 373.7814: real time 391.2835
4ORBIT: cpu time 0.0001: real time 0.0000
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.732 0.897 0.065 1.694
2 0.730 0.913 0.064 1.706
3 0.729 0.922 0.061 1.712
4 0.730 0.903 0.063 1.696
5 0.727 0.891 0.056 1.674
6 0.727 0.931 0.062 1.720
7 0.827 0.719 0.030 1.577
8 0.782 0.819 0.052 1.653
9 0.721 0.905 0.059 1.685
10 0.730 0.912 0.064 1.706
11 0.729 0.922 0.061 1.713
12 0.731 0.901 0.063 1.695
13 0.726 0.929 0.061 1.715
14 0.725 0.932 0.062 1.719
15 0.828 0.718 0.030 1.576
16 0.797 0.806 0.045 1.648
17 0.721 0.911 0.061 1.692
18 0.730 0.912 0.064 1.706
19 0.729 0.922 0.061 1.713
20 0.731 0.925 0.059 1.715
21 0.725 0.910 0.059 1.694
22 0.727 0.929 0.062 1.718
23 0.828 0.719 0.031 1.578
24 0.780 0.819 0.057 1.656
25 0.731 0.909 0.066 1.706
26 0.730 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.726 0.926 0.061 1.713
29 0.724 0.937 0.062 1.724
30 0.725 0.931 0.062 1.718
31 0.827 0.719 0.030 1.577
32 0.781 0.813 0.056 1.651
33 0.730 0.916 0.068 1.714
34 0.730 0.912 0.064 1.707
35 0.728 0.922 0.061 1.712
36 0.727 0.927 0.060 1.714
37 0.728 0.964 0.067 1.759
38 0.726 0.932 0.062 1.720
39 0.828 0.719 0.030 1.578
40 0.784 0.811 0.051 1.646
41 0.738 0.902 0.072 1.711
42 0.730 0.912 0.064 1.706
43 0.728 0.923 0.061 1.712
44 0.731 0.902 0.064 1.698
45 0.728 0.924 0.062 1.715
46 0.726 0.928 0.061 1.715
47 0.828 0.719 0.030 1.578
48 0.783 0.809 0.053 1.645
49 0.744 0.899 0.073 1.715
50 0.729 0.913 0.064 1.706
51 0.728 0.923 0.061 1.712
52 0.728 0.890 0.064 1.682
53 0.728 0.949 0.065 1.742
54 0.726 0.932 0.062 1.720
55 0.828 0.718 0.030 1.577
56 0.797 0.813 0.046 1.656
57 0.732 0.911 0.068 1.710
58 0.729 0.913 0.064 1.707
59 0.728 0.922 0.061 1.712
60 0.730 0.903 0.064 1.697
61 0.726 0.928 0.062 1.716
62 0.725 0.929 0.062 1.717
63 0.829 0.719 0.030 1.578
64 0.788 0.822 0.046 1.656
65 0.730 0.913 0.067 1.710
66 0.731 0.910 0.064 1.706
67 0.729 0.921 0.062 1.712
68 0.731 0.899 0.065 1.695
69 0.726 0.899 0.057 1.682
70 0.727 0.925 0.061 1.713
71 0.827 0.720 0.030 1.577
72 0.795 0.811 0.045 1.651
73 0.722 0.907 0.059 1.687
74 0.730 0.912 0.064 1.706
75 0.729 0.922 0.062 1.712
76 0.730 0.903 0.065 1.698
77 0.725 0.930 0.061 1.716
78 0.726 0.927 0.062 1.715
79 0.827 0.719 0.030 1.576
80 0.769 0.855 0.052 1.677
81 0.723 0.903 0.057 1.684
82 0.731 0.911 0.064 1.706
83 0.728 0.923 0.061 1.712
84 0.730 0.900 0.064 1.694
85 0.725 0.908 0.058 1.690
86 0.726 0.930 0.062 1.718
87 0.828 0.719 0.031 1.578
88 0.807 0.793 0.046 1.646
89 0.732 0.901 0.065 1.698
90 0.731 0.911 0.064 1.706
91 0.729 0.921 0.062 1.712
92 0.731 0.895 0.065 1.691
93 0.726 0.921 0.060 1.706
94 0.727 0.925 0.061 1.713
95 0.828 0.717 0.030 1.576
96 0.766 0.861 0.051 1.677
97 0.737 0.871 0.065 1.673
98 0.731 0.911 0.064 1.706
99 0.728 0.923 0.061 1.712
100 0.731 0.894 0.065 1.690
101 0.741 0.921 0.060 1.722
102 0.726 0.926 0.061 1.714
103 0.829 0.719 0.030 1.578
104 0.787 0.826 0.046 1.659
105 0.744 0.894 0.073 1.712
106 0.730 0.911 0.064 1.706
107 0.729 0.922 0.061 1.712
108 0.731 0.920 0.062 1.713
109 0.728 0.912 0.061 1.702
110 0.726 0.927 0.062 1.715
111 0.829 0.719 0.030 1.578
112 0.762 0.866 0.049 1.678
113 0.746 0.894 0.073 1.713
114 0.730 0.912 0.064 1.706
115 0.729 0.922 0.061 1.712
116 0.730 0.925 0.061 1.716
117 0.729 0.957 0.065 1.751
118 0.726 0.928 0.062 1.717
119 0.827 0.719 0.030 1.576
120 0.787 0.800 0.057 1.644
121 0.737 0.870 0.065 1.672
122 0.730 0.911 0.064 1.706
123 0.728 0.922 0.061 1.712
124 0.731 0.897 0.065 1.693
125 0.728 0.914 0.062 1.703
126 0.725 0.931 0.062 1.718
127 0.829 0.719 0.030 1.578
128 0.764 0.863 0.052 1.678
129 0.700 1.017 0.099 1.815
130 0.140 0.001 0.000 0.140
131 0.140 0.001 0.000 0.140
132 0.140 0.001 0.000 0.141
133 0.140 0.001 0.000 0.140
--------------------------------------------------
tot 97.03 113.62 7.43 218.08
total amount of memory used by VASP MPI-rank0 170282. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12471. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 558.675
User time (sec): 505.549
System time (sec): 53.126
Elapsed time (sec): 590.978
Maximum memory used (kb): 632836.
Average memory used (kb): 0.
Minor page faults: 229857
Major page faults: 0
Voluntary context switches: 13203