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 09:02:44
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.064 0.131 0.601- 13 2.34 100 2.36 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 0.668- 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 0.130 0.004 0.706- 104 2.32 28 2.33 4 2.33
9 0.065 0.375 0.604- 21 2.37 13 2.37 108 2.38 12 2.39
10 0.188 0.375 0.403- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.668- 24 2.32 16 2.38 41 2.39 9 2.39
13 0.063 0.253 0.534- 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 0.665- 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 2.39 118 2.39
22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.271- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.598- 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 0.875 0.664- 8 2.33 32 2.33 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- 29 2.35 26 2.35 18 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 2.33
33 0.311 0.119 0.599- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.403- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.438 0.125 0.663- 48 2.34 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 2.33
38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.500 0.997 0.704- 72 2.34 60 2.34 36 2.35
41 0.313 0.374 0.595- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.403- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.667- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.271- 35 2.36 43 2.36
48 0.374 0.253 0.702- 44 2.32 36 2.34 16 2.36
49 0.316 0.626 0.594- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.403- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.623 0.668- 49 2.35 64 2.39 56 2.39 81 2.40
53 0.313 0.500 0.531- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.468- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.271- 43 2.36 51 2.36
56 0.401 0.502 0.736- 24 2.33 44 2.38 52 2.39
57 0.314 0.881 0.599- 37 2.33 60 2.36 28 2.37 61 2.38
58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.435 0.868 0.667- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.754 0.533- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.468- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.271- 51 2.36 59 2.36
64 0.401 0.748 0.733- 32 2.32 60 2.37 52 2.39
65 0.564 0.131 0.598- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.403- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.683 0.116 0.668- 80 2.33 65 2.36 72 2.38 97 2.40
69 0.563 0.000 0.536- 38 2.39 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.271- 67 2.36 91 2.36
72 0.645 0.000 0.738- 40 2.34 68 2.38 92 2.38
73 0.563 0.377 0.604- 85 2.37 77 2.38 44 2.38 76 2.38
74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.666- 80 2.32 105 2.37 73 2.38 88 2.39
77 0.563 0.255 0.534- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.468- 66 2.35 74 2.35 77 2.36 109 2.37
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.739 0.249 0.703- 112 2.30 76 2.32 68 2.33
81 0.561 0.624 0.606- 85 2.38 93 2.38 84 2.39 52 2.40
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 0.693 0.618 0.666- 96 2.33 113 2.37 81 2.39 88 2.40
85 0.562 0.501 0.537- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.468- 117 2.32 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.271- 75 2.36 83 2.36
88 0.724 0.500 0.738- 120 2.34 76 2.39 84 2.40
89 0.562 0.870 0.600- 93 2.34 92 2.37 60 2.40 69 2.40
90 0.688 0.875 0.403- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.683 0.883 0.669- 96 2.33 89 2.37 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 0.751 0.709- 128 2.28 84 2.33 92 2.33
97 0.812 0.120 0.603- 101 2.37 100 2.39 68 2.40 109 2.40
98 0.938 0.125 0.403- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.941 0.120 0.668- 112 2.35 1 2.36 104 2.37 97 2.39
101 0.813 0.000 0.531- 102 2.33 70 2.33 97 2.37 121 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 0.983 1.000 0.732- 8 2.32 124 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 0.664- 112 2.32 120 2.33 9 2.38 105 2.40
109 0.813 0.244 0.534- 105 2.35 110 2.36 78 2.37 97 2.40
110 0.938 0.250 0.468- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.271- 99 2.36 107 2.36
112 0.887 0.246 0.717- 80 2.30 108 2.32 100 2.35
113 0.810 0.627 0.593- 125 2.34 117 2.34 84 2.37 116 2.39
114 0.938 0.625 0.403- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.626 0.663- 128 2.31 120 2.33 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 0.867 0.499 0.699- 108 2.33 116 2.33 88 2.34
121 0.812 0.881 0.603- 101 2.38 124 2.40 92 2.40 125 2.40
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.941 0.881 0.668- 128 2.33 104 2.36 25 2.36 121 2.40
125 0.812 0.756 0.534- 113 2.34 94 2.36 126 2.36 121 2.40
126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.271- 115 2.36 123 2.36
128 0.883 0.754 0.710- 96 2.28 116 2.31 124 2.33
129 0.756 0.756 0.915- 130 1.47 131 1.49 132 1.50 133 1.51
130 0.788 0.666 0.908- 129 1.47
131 0.664 0.761 0.891- 129 1.49
132 0.819 0.813 0.880- 129 1.50
133 0.753 0.787 0.983- 129 1.51
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063933820 0.130728630 0.600503300
0.187534520 0.125082600 0.402997080
0.062534520 0.125082600 0.337203030
0.190560330 0.133308610 0.667596190
0.062560400 0.000379230 0.536474940
0.187534520 0.000082600 0.468029690
0.062534520 0.000082600 0.271360220
0.129931240 0.004115090 0.706027170
0.065055650 0.374680490 0.604127100
0.187534520 0.375082600 0.402997080
0.062534520 0.375082600 0.337203030
0.193814370 0.366145280 0.668178120
0.062744160 0.253269160 0.533704600
0.187534520 0.250082600 0.468029690
0.062534520 0.250082600 0.271360220
0.229017500 0.248972120 0.737989050
0.062847840 0.623649190 0.601976260
0.187534520 0.625082600 0.402997080
0.062534520 0.625082600 0.337203030
0.191839820 0.623002850 0.664558990
0.062830620 0.498518880 0.536277020
0.187534520 0.500082600 0.468029690
0.062534520 0.500082600 0.271360220
0.257308520 0.495681220 0.700977170
0.062136200 0.868683580 0.598347320
0.187534520 0.875082600 0.402997080
0.062534520 0.875082600 0.337203030
0.187168260 0.875438400 0.664164860
0.062476820 0.745776600 0.532908400
0.187534520 0.750082600 0.468029690
0.062534520 0.750082600 0.271360220
0.256698100 0.749984550 0.701213490
0.311406250 0.119464050 0.598662190
0.437534520 0.125082600 0.402997080
0.312534520 0.125082600 0.337203030
0.438313680 0.124580930 0.663057280
0.312331840 0.000796560 0.530105510
0.437534520 0.000082600 0.468029690
0.312534520 0.000082600 0.271360220
0.499581110 0.996501490 0.704386800
0.312761720 0.374309410 0.594537820
0.437534520 0.375082600 0.402997080
0.312534520 0.375082600 0.337203030
0.433031010 0.383609740 0.666713570
0.312096340 0.246262280 0.533218130
0.437534520 0.250082600 0.468029690
0.312534520 0.250082600 0.271360220
0.374313320 0.252704720 0.701969290
0.315941410 0.626259370 0.593757480
0.437534520 0.625082600 0.402997080
0.312534520 0.625082600 0.337203030
0.430325900 0.623480370 0.668459540
0.312750050 0.500071180 0.530746390
0.437534520 0.500082600 0.468029690
0.312534520 0.500082600 0.271360220
0.401198880 0.501642650 0.736480670
0.313506080 0.881402310 0.598708330
0.437534520 0.875082600 0.402997080
0.312534520 0.875082600 0.337203030
0.435450370 0.868186450 0.666755330
0.312797860 0.754377230 0.533177330
0.437534520 0.750082600 0.468029690
0.312534520 0.750082600 0.271360220
0.401333440 0.748074270 0.733487890
0.563738150 0.131386970 0.597736910
0.687534520 0.125082600 0.402997080
0.562534520 0.125082600 0.337203030
0.683127850 0.116065080 0.667834560
0.562527300 0.000195900 0.536058890
0.687534520 0.000082600 0.468029690
0.562534520 0.000082600 0.271360220
0.644834690 0.000273600 0.737873180
0.562539590 0.377096730 0.604060470
0.687534520 0.375082600 0.402997080
0.562534520 0.375082600 0.337203030
0.692936100 0.383374270 0.665729900
0.562811590 0.255492600 0.533617390
0.687534520 0.250082600 0.468029690
0.562534520 0.250082600 0.271360220
0.738994500 0.248505310 0.702848600
0.560898990 0.624344460 0.605716680
0.687534520 0.625082600 0.402997080
0.562534520 0.625082600 0.337203030
0.692718240 0.617519890 0.666019030
0.562173210 0.501241540 0.536592930
0.687534520 0.500082600 0.468029690
0.562534520 0.500082600 0.271360220
0.723662570 0.500128040 0.738061220
0.561973720 0.869902640 0.599648550
0.687534520 0.875082600 0.402997080
0.562534520 0.875082600 0.337203030
0.683386220 0.883354050 0.668706280
0.562489620 0.745665760 0.534403510
0.687534520 0.750082600 0.468029690
0.562534520 0.750082600 0.271360220
0.734478800 0.751094340 0.708672340
0.812363880 0.119590090 0.603324540
0.937534520 0.125082600 0.402997080
0.812534520 0.125082600 0.337203030
0.940890670 0.119699880 0.668010550
0.812785990 0.000289770 0.531404700
0.937534520 0.000082600 0.468029690
0.812534520 0.000082600 0.271360220
0.983120650 0.999935740 0.732118400
0.811183190 0.373851670 0.593120290
0.937534520 0.375082600 0.402997080
0.812534520 0.375082600 0.337203030
0.933679630 0.371065970 0.664161170
0.812803880 0.244140520 0.533815120
0.937534520 0.250082600 0.468029690
0.812534520 0.250082600 0.271360220
0.887416900 0.246400830 0.717061030
0.810120000 0.626956420 0.592949960
0.937534520 0.625082600 0.402997080
0.812534520 0.625082600 0.337203030
0.932948680 0.626214060 0.663418120
0.812364040 0.500263400 0.530355610
0.937534520 0.500082600 0.468029690
0.812534520 0.500082600 0.271360220
0.866939800 0.498540120 0.699422260
0.811897650 0.880551540 0.603499980
0.937534520 0.875082600 0.402997080
0.812534520 0.875082600 0.337203030
0.941408100 0.881171020 0.667563090
0.812465040 0.756420040 0.533719340
0.937534520 0.750082600 0.468029690
0.812534520 0.750082600 0.271360220
0.883025850 0.753520320 0.709959720
0.755671540 0.756208080 0.914597210
0.787509680 0.666232850 0.908232550
0.664083360 0.760639520 0.890854190
0.819432350 0.812608590 0.879542880
0.753298600 0.787475200 0.983256270
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
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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)
0.06393382 0.13072863 0.60050330
0.18753452 0.12508260 0.40299708
0.06253452 0.12508260 0.33720303
0.19056033 0.13330861 0.66759619
0.06256040 0.00037923 0.53647494
0.18753452 0.00008260 0.46802969
0.06253452 0.00008260 0.27136022
0.12993124 0.00411509 0.70602717
0.06505565 0.37468049 0.60412710
0.18753452 0.37508260 0.40299708
0.06253452 0.37508260 0.33720303
0.19381437 0.36614528 0.66817812
0.06274416 0.25326916 0.53370460
0.18753452 0.25008260 0.46802969
0.06253452 0.25008260 0.27136022
0.22901750 0.24897212 0.73798905
0.06284784 0.62364919 0.60197626
0.18753452 0.62508260 0.40299708
0.06253452 0.62508260 0.33720303
0.19183982 0.62300285 0.66455899
0.06283062 0.49851888 0.53627702
0.18753452 0.50008260 0.46802969
0.06253452 0.50008260 0.27136022
0.25730852 0.49568122 0.70097717
0.06213620 0.86868358 0.59834732
0.18753452 0.87508260 0.40299708
0.06253452 0.87508260 0.33720303
0.18716826 0.87543840 0.66416486
0.06247682 0.74577660 0.53290840
0.18753452 0.75008260 0.46802969
0.06253452 0.75008260 0.27136022
0.25669810 0.74998455 0.70121349
0.31140625 0.11946405 0.59866219
0.43753452 0.12508260 0.40299708
0.31253452 0.12508260 0.33720303
0.43831368 0.12458093 0.66305728
0.31233184 0.00079656 0.53010551
0.43753452 0.00008260 0.46802969
0.31253452 0.00008260 0.27136022
0.49958111 0.99650149 0.70438680
0.31276172 0.37430941 0.59453782
0.43753452 0.37508260 0.40299708
0.31253452 0.37508260 0.33720303
0.43303101 0.38360974 0.66671357
0.31209634 0.24626228 0.53321813
0.43753452 0.25008260 0.46802969
0.31253452 0.25008260 0.27136022
0.37431332 0.25270472 0.70196929
0.31594141 0.62625937 0.59375748
0.43753452 0.62508260 0.40299708
0.31253452 0.62508260 0.33720303
0.43032590 0.62348037 0.66845954
0.31275005 0.50007118 0.53074639
0.43753452 0.50008260 0.46802969
0.31253452 0.50008260 0.27136022
0.40119888 0.50164265 0.73648067
0.31350608 0.88140231 0.59870833
0.43753452 0.87508260 0.40299708
0.31253452 0.87508260 0.33720303
0.43545037 0.86818645 0.66675533
0.31279786 0.75437723 0.53317733
0.43753452 0.75008260 0.46802969
0.31253452 0.75008260 0.27136022
0.40133344 0.74807427 0.73348789
0.56373815 0.13138697 0.59773691
0.68753452 0.12508260 0.40299708
0.56253452 0.12508260 0.33720303
0.68312785 0.11606508 0.66783456
0.56252730 0.00019590 0.53605889
0.68753452 0.00008260 0.46802969
0.56253452 0.00008260 0.27136022
0.64483469 0.00027360 0.73787318
0.56253959 0.37709673 0.60406047
0.68753452 0.37508260 0.40299708
0.56253452 0.37508260 0.33720303
0.69293610 0.38337427 0.66572990
0.56281159 0.25549260 0.53361739
0.68753452 0.25008260 0.46802969
0.56253452 0.25008260 0.27136022
0.73899450 0.24850531 0.70284860
0.56089899 0.62434446 0.60571668
0.68753452 0.62508260 0.40299708
0.56253452 0.62508260 0.33720303
0.69271824 0.61751989 0.66601903
0.56217321 0.50124154 0.53659293
0.68753452 0.50008260 0.46802969
0.56253452 0.50008260 0.27136022
0.72366257 0.50012804 0.73806122
0.56197372 0.86990264 0.59964855
0.68753452 0.87508260 0.40299708
0.56253452 0.87508260 0.33720303
0.68338622 0.88335405 0.66870628
0.56248962 0.74566576 0.53440351
0.68753452 0.75008260 0.46802969
0.56253452 0.75008260 0.27136022
0.73447880 0.75109434 0.70867234
0.81236388 0.11959009 0.60332454
0.93753452 0.12508260 0.40299708
0.81253452 0.12508260 0.33720303
0.94089067 0.11969988 0.66801055
0.81278599 0.00028977 0.53140470
0.93753452 0.00008260 0.46802969
0.81253452 0.00008260 0.27136022
0.98312065 0.99993574 0.73211840
0.81118319 0.37385167 0.59312029
0.93753452 0.37508260 0.40299708
0.81253452 0.37508260 0.33720303
0.93367963 0.37106597 0.66416117
0.81280388 0.24414052 0.53381512
0.93753452 0.25008260 0.46802969
0.81253452 0.25008260 0.27136022
0.88741690 0.24640083 0.71706103
0.81012000 0.62695642 0.59294996
0.93753452 0.62508260 0.40299708
0.81253452 0.62508260 0.33720303
0.93294868 0.62621406 0.66341812
0.81236404 0.50026340 0.53035561
0.93753452 0.50008260 0.46802969
0.81253452 0.50008260 0.27136022
0.86693980 0.49854012 0.69942226
0.81189765 0.88055154 0.60349998
0.93753452 0.87508260 0.40299708
0.81253452 0.87508260 0.33720303
0.94140810 0.88117102 0.66756309
0.81246504 0.75642004 0.53371934
0.93753452 0.75008260 0.46802969
0.81253452 0.75008260 0.27136022
0.88302585 0.75352032 0.70995972
0.75567154 0.75620808 0.91459721
0.78750968 0.66623285 0.90823255
0.66408336 0.76063952 0.89085419
0.81943235 0.81260859 0.87954288
0.75329860 0.78747520 0.98325627
position of ions in cartesian coordinates (Angst):
0.98209252 2.00813294 12.52765180
2.88073276 1.92140383 8.40729284
0.96059776 1.92140383 7.03470264
2.92721247 2.04776422 13.92733831
0.96099531 0.00582538 11.19189728
2.88073276 0.00126883 9.76399795
0.96059776 0.00126883 5.66109520
1.99588417 0.06321223 14.72908234
0.99932504 5.75549698 12.60325123
2.88073276 5.76167383 8.40729284
0.96059776 5.76167383 7.03470264
2.97719804 5.62438694 13.93947849
0.96381806 3.89048783 11.13410267
2.88073276 3.84153883 9.76399795
0.96059776 3.84153883 5.66109520
3.51795614 3.82448065 15.39586852
0.96541070 9.57992510 12.55838058
2.88073276 9.60194383 8.40729284
0.96059776 9.60194383 7.03470264
2.94686682 9.56999662 13.86397648
0.96514618 7.65778840 11.18776829
2.88073276 7.68180883 9.76399795
0.96059776 7.68180883 5.66109520
3.95253676 7.61419887 14.62372964
0.95447914 13.34391797 12.48267392
2.88073276 13.44221383 8.40729284
0.96059776 13.44221383 7.03470264
2.87510662 13.44767930 13.85575418
0.95971143 11.45593401 11.11749241
2.88073276 11.52207883 9.76399795
0.96059776 11.52207883 5.66109520
3.94316005 11.52057267 14.62865973
4.78353632 1.83509683 12.48924271
6.72100276 1.92140383 8.40729284
4.80086776 1.92140383 7.03470264
6.73297150 1.91369763 13.83264793
4.79775438 0.01223602 11.05901874
6.72100276 0.00126883 9.76399795
4.80086776 0.00126883 5.66109520
7.67410540 15.30733911 14.69486107
4.80435780 5.74979679 12.40320044
6.72100276 5.76167383 8.40729284
4.80086776 5.76167383 7.03470264
6.65182399 5.89265990 13.90892516
4.79413685 3.78285458 11.12395397
6.72100276 3.84153883 9.76399795
4.80086776 3.84153883 5.66109520
5.74985685 3.88181742 14.64442717
4.85320127 9.62002028 12.38692105
6.72100276 9.60194383 8.40729284
4.80086776 9.60194383 7.03470264
6.61027058 9.57733184 13.94534945
4.80417854 7.68163340 11.07238873
6.72100276 7.68180883 9.76399795
4.80086776 7.68180883 5.66109520
6.16284809 7.70577288 15.36440082
4.81579198 13.53929140 12.49020528
6.72100276 13.44221383 8.40729284
4.80086776 13.44221383 7.03470264
6.68898797 13.33628151 13.90979635
4.80491295 11.58804898 11.12310280
6.72100276 11.52207883 9.76399795
4.80086776 11.52207883 5.66109520
6.16491508 11.49122871 15.30196568
8.65962682 2.01824576 12.46993960
10.56127276 1.92140383 8.40729284
8.64113776 1.92140383 7.03470264
10.49358155 1.78288498 13.93231116
8.64102686 0.00300924 11.18321768
10.56127276 0.00126883 9.76399795
8.64113776 0.00126883 5.66109520
9.90535726 0.00420279 15.39345125
8.64121565 5.79261304 12.60186120
10.56127276 5.76167383 8.40729284
8.64113776 5.76167383 7.03470264
10.64424687 5.88904283 13.88840392
8.64539386 3.92464227 11.13228330
10.56127276 3.84153883 9.76399795
8.64113776 3.84153883 5.66109520
11.35175363 3.81730995 14.66277127
8.61601426 9.59060520 12.63641292
10.56127276 9.60194383 8.40729284
8.64113776 9.60194383 7.03470264
10.64090030 9.48577243 13.89443572
8.63558765 7.69961140 11.19435878
10.56127276 7.68180883 9.76399795
8.64113776 7.68180883 5.66109520
11.11623863 7.68250683 15.39737413
8.63252327 13.36264405 12.50982008
10.56127276 13.44221383 8.40729284
8.64113776 13.44221383 7.03470264
10.49755040 13.56927223 13.95049692
8.64044805 11.45423139 11.14868327
10.56127276 11.52207883 9.76399795
8.64113776 11.52207883 5.66109520
11.28238761 11.53762024 14.78426566
12.47878655 1.83703294 12.58650829
14.40154276 1.92140383 8.40729284
12.48140776 1.92140383 7.03470264
14.45309685 1.83871943 13.93598265
12.48527062 0.00445118 11.08612234
14.40154276 0.00126883 9.76399795
12.48140776 0.00126883 5.66109520
15.10179495 15.36009290 15.27339549
12.46064988 5.74276541 12.37362804
14.40154276 5.76167383 8.40729284
12.48140776 5.76167383 7.03470264
14.34232749 5.69997405 13.85567720
12.48554542 3.75026206 11.13640833
14.40154276 3.84153883 9.76399795
12.48140776 3.84153883 5.66109520
13.63168199 3.78498286 14.95926984
12.44431813 9.63072772 12.37007463
14.40154276 9.60194383 8.40729284
12.48140776 9.60194383 7.03470264
14.33109931 9.61932427 13.84017575
12.47878901 7.68458611 11.06423631
14.40154276 7.68180883 9.76399795
12.48140776 7.68180883 5.66109520
13.31713162 7.65811467 14.59129123
12.47162475 13.52622265 12.59016830
14.40154276 13.44221383 8.40729284
12.48140776 13.44221383 7.03470264
14.46104514 13.53573853 13.92664778
12.48034048 11.61942875 11.13441017
14.40154276 11.52207883 9.76399795
12.48140776 11.52207883 5.66109520
13.56423072 11.57488592 14.81112288
11.60793098 11.61617281 19.08025383
12.09699920 10.23405611 18.94747480
10.20103762 11.68424452 18.58492884
12.58736588 12.48254556 18.34895320
11.57148006 12.09646955 20.51261364
--------------------------------------------------------------------------------------------------------
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 170277. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12466. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
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 1591
Maximum index for augmentation-charges 520 (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 0.0414: real time 0.0417
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.4852: real time 1.5419
SETDIJ: cpu time 0.1088: real time 0.1088
EDDAV: cpu time 12.7712: real time 35.3988
DOS: cpu time 0.0021: real time 0.1028
--------------------------------------------
LOOP: cpu time 14.3703: real time 37.1553
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528933E+04 (-0.1224702E+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 = 25554.74999093
-Hartree energ DENC = -38117.05696583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39618661
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01354548
eigenvalues EBANDS = -424.15756996
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.93276041 eV
energy without entropy = 1528.91921493 energy(sigma->0) = 1528.92824525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 16.7707: real time 31.5526
DOS: cpu time 0.0107: real time 0.0331
--------------------------------------------
LOOP: cpu time 16.7824: real time 31.5868
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2024292E+04 (-0.1941919E+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 = 25554.74999093
-Hartree energ DENC = -38117.05696583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39618661
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00584363
eigenvalues EBANDS = -2448.44162337
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.35899485 eV
energy without entropy = -495.36483848 energy(sigma->0) = -495.36094273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 20.1411: real time 33.7014
DOS: cpu time 0.0214: real time 0.0849
--------------------------------------------
LOOP: cpu time 20.1632: real time 33.7870
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1701802E+03 (-0.1650770E+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 = 25554.74999093
-Hartree energ DENC = -38117.05696583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39618661
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.13185216
eigenvalues EBANDS = -2618.48417153
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.53923881 eV
energy without entropy = -665.40738664 energy(sigma->0) = -665.49528809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 20.4400: real time 24.7710
DOS: cpu time 0.0014: real time 0.0019
--------------------------------------------
LOOP: cpu time 20.4425: real time 24.7745
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8769214E+01 (-0.8704960E+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 = 25554.74999093
-Hartree energ DENC = -38117.05696583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39618661
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.13196782
eigenvalues EBANDS = -2627.25326978
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.30845271 eV
energy without entropy = -674.17648490 energy(sigma->0) = -674.26446344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 11.3890: real time 22.2212
DOS: cpu time 0.0059: real time 0.0070
CHARGE: cpu time 0.1707: real time 3.2791
MIXING: cpu time 0.0554: real time 0.0573
--------------------------------------------
LOOP: cpu time 11.6218: real time 25.5653
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2274319E+00 (-0.2267051E+00)
number of electron 519.9999925 magnetization
augmentation part -30.8524023 magnetization
Broyden mixing:
rms(total) = 0.41056E+01 rms(broyden)= 0.41054E+01
rms(prec ) = 0.42907E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25554.74999093
-Hartree energ DENC = -38117.05696583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39618661
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.13343925
eigenvalues EBANDS = -2627.47923026
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.53588462 eV
energy without entropy = -674.40244537 energy(sigma->0) = -674.49140487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.2220: real time 1.2885
SETDIJ: cpu time 0.1158: real time 0.1158
EDDAV: cpu time 16.5310: real time 27.6690
DOS: cpu time 0.0187: real time 0.0512
CHARGE: cpu time 0.9176: real time 2.4339
MIXING: cpu time 0.1228: real time 0.3051
--------------------------------------------
LOOP: cpu time 18.9289: real time 31.8644
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1359289E+02 (-0.2033827E+01)
number of electron 519.9999928 magnetization
augmentation part -30.4699185 magnetization
Broyden mixing:
rms(total) = 0.24438E+01 rms(broyden)= 0.24438E+01
rms(prec ) = 0.25178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3305
2.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25554.74999093
-Hartree energ DENC = -38368.69908149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.96523661
PAW double counting = 25102.78386601 -22839.56659413
entropy T*S EENTRO = -0.08815840
eigenvalues EBANDS = -2370.43988431
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.94299588 eV
energy without entropy = -660.85483748 energy(sigma->0) = -660.91360975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.0753: real time 1.9295
SETDIJ: cpu time 0.1082: real time 0.1084
EDDAV: cpu time 10.7918: real time 16.4588
DOS: cpu time 0.0149: real time 0.0452
CHARGE: cpu time 0.1996: real time 0.8683
MIXING: cpu time 0.0300: real time 0.0907
--------------------------------------------
LOOP: cpu time 12.2232: real time 19.5043
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3634697E+01 (-0.1818961E+01)
number of electron 519.9999923 magnetization
augmentation part -30.0471147 magnetization
Broyden mixing:
rms(total) = 0.53671E+00 rms(broyden)= 0.53666E+00
rms(prec ) = 0.63309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5894
0.7350 2.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25554.74999093
-Hartree energ DENC = -38570.20020443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.54949548
PAW double counting = 53010.90317030 -50754.79437688
entropy T*S EENTRO = 0.11973857
eigenvalues EBANDS = -2179.81922432
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.30829920 eV
energy without entropy = -657.42803777 energy(sigma->0) = -657.34821206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.4590: real time 2.5143
SETDIJ: cpu time 0.1337: real time 0.2309
EDDAV: cpu time 12.6879: real time 20.6717
DOS: cpu time 0.0721: real time 0.1619
CHARGE: cpu time 0.5528: real time 4.0323
MIXING: cpu time 0.3987: real time 1.2519
--------------------------------------------
LOOP: cpu time 15.3096: real time 28.8728
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.9459500E-01 (-0.4251741E+00)
number of electron 519.9999926 magnetization
augmentation part -30.0518341 magnetization
Broyden mixing:
rms(total) = 0.36414E+00 rms(broyden)= 0.36405E+00
rms(prec ) = 0.56186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
2.4571 0.6643 0.6643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25554.74999093
-Hartree energ DENC = -38584.98314020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.98622220
PAW double counting = 57197.14178822 -54941.12965836
entropy T*S EENTRO = -0.03948088
eigenvalues EBANDS = -2167.43827382
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.40289420 eV
energy without entropy = -657.36341332 energy(sigma->0) = -657.38973391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 2.4805: real time 4.3605
SETDIJ: cpu time 0.0955: real time 0.0958
EDDAV: cpu time 10.9506: real time 32.8268
DOS: cpu time 0.0010: real time 0.0013
CHARGE: cpu time 0.2941: real time 2.8399
MIXING: cpu time 0.0809: real time 0.0808
--------------------------------------------
LOOP: cpu time 13.9113: real time 40.2286
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2715207E+00 (-0.2248547E+00)
number of electron 519.9999923 magnetization
augmentation part -30.0601379 magnetization
Broyden mixing:
rms(total) = 0.23452E+00 rms(broyden)= 0.23446E+00
rms(prec ) = 0.32103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
2.4472 0.9579 0.9579 0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25554.74999093
-Hartree energ DENC = -38590.86490453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.55875736
PAW double counting = 57945.08687890 -55688.86069303
entropy T*S EENTRO = 0.04646459
eigenvalues EBANDS = -2162.01245506
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.13137345 eV
energy without entropy = -657.17783804 energy(sigma->0) = -657.14686165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.8693: real time 1.8994
SETDIJ: cpu time 0.0794: real time 0.0795
EDDAV: cpu time 9.4464: real time 16.4722
DOS: cpu time 0.0016: real time 0.0580
CHARGE: cpu time 0.1774: real time 4.0106
MIXING: cpu time 0.0595: real time 0.1360
--------------------------------------------
LOOP: cpu time 11.6352: real time 22.6573
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5574383E-01 (-0.7633786E-01)
number of electron 519.9999924 magnetization
augmentation part -30.0723288 magnetization
Broyden mixing:
rms(total) = 0.15089E+00 rms(broyden)= 0.15087E+00
rms(prec ) = 0.19594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
2.3997 1.2328 1.2328 0.5395 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25554.74999093
-Hartree energ DENC = -38595.20079868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.36991285
PAW double counting = 58148.67115772 -55892.16493742
entropy T*S EENTRO = 0.04477604
eigenvalues EBANDS = -2158.08800748
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07562963 eV
energy without entropy = -657.12040566 energy(sigma->0) = -657.09055497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.8841: real time 1.9496
SETDIJ: cpu time 0.0896: real time 0.1886
EDDAV: cpu time 20.5726: real time 36.3992
DOS: cpu time 0.0017: real time 0.0282
CHARGE: cpu time 0.1467: real time 1.5304
MIXING: cpu time 0.1380: real time 0.3548
--------------------------------------------
LOOP: cpu time 21.8364: real time 40.4741
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2082113E-01 (-0.2058366E-01)
number of electron 519.9999925 magnetization
augmentation part -30.0814920 magnetization
Broyden mixing:
rms(total) = 0.83608E-01 rms(broyden)= 0.83595E-01
rms(prec ) = 0.11702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
2.3216 1.3932 1.3932 0.8053 0.4307 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25554.74999093
-Hartree energ DENC = -38601.03439746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.25246076
PAW double counting = 58077.47757581 -55820.69405694
entropy T*S EENTRO = -0.01607019
eigenvalues EBANDS = -2152.56749200
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05480850 eV
energy without entropy = -657.03873831 energy(sigma->0) = -657.04945177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.2214: real time 2.0635
SETDIJ: cpu time 0.0670: real time 0.1502
EDDAV: cpu time 9.6039: real time 19.4855
DOS: cpu time 0.0303: real time 0.0906
CHARGE: cpu time 0.2072: real time 0.7587
MIXING: cpu time 0.0576: real time 0.1594
--------------------------------------------
LOOP: cpu time 11.1947: real time 22.7212
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2246613E-02 (-0.1096500E-01)
number of electron 519.9999924 magnetization
augmentation part -30.0858926 magnetization
Broyden mixing:
rms(total) = 0.68484E-01 rms(broyden)= 0.68470E-01
rms(prec ) = 0.10282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
2.0209 2.0209 1.3492 0.9299 0.4860 0.3043 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25554.74999093
-Hartree energ DENC = -38607.24456677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.17024846
PAW double counting = 57943.19165406 -55686.27199320
entropy T*S EENTRO = 0.01612277
eigenvalues EBANDS = -2146.61011655
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05705511 eV
energy without entropy = -657.07317788 energy(sigma->0) = -657.06242937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.9996: real time 2.5142
SETDIJ: cpu time 0.0503: real time 0.1666
EDDAV: cpu time 14.7932: real time 23.7121
DOS: cpu time 0.0016: real time 0.0023
CHARGE: cpu time 0.1417: real time 0.5688
MIXING: cpu time 0.1281: real time 0.3401
--------------------------------------------
LOOP: cpu time 16.1155: real time 27.3050
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.4766172E-02 (-0.6519342E-02)
number of electron 519.9999924 magnetization
augmentation part -30.0900320 magnetization
Broyden mixing:
rms(total) = 0.42149E-01 rms(broyden)= 0.42139E-01
rms(prec ) = 0.60991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
2.1907 2.1907 1.3391 0.9267 0.6978 0.4600 0.3264 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25554.74999093
-Hartree energ DENC = -38612.57641315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07467476
PAW double counting = 57780.47261469 -55523.45593243
entropy T*S EENTRO = 0.01303221
eigenvalues EBANDS = -2141.46300853
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05228894 eV
energy without entropy = -657.06532115 energy(sigma->0) = -657.05663301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 2.0892: real time 2.5684
SETDIJ: cpu time 0.1866: real time 0.1868
EDDAV: cpu time 16.7796: real time 36.9132
DOS: cpu time 0.0018: real time 0.0173
CHARGE: cpu time 0.4335: real time 3.3370
MIXING: cpu time 0.0704: real time 0.0706
--------------------------------------------
LOOP: cpu time 19.5684: real time 43.1087
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1719273E-02 (-0.1898320E-02)
number of electron 519.9999925 magnetization
augmentation part -30.0924057 magnetization
Broyden mixing:
rms(total) = 0.29303E-01 rms(broyden)= 0.29300E-01
rms(prec ) = 0.39036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
2.4766 2.4766 1.3102 1.3102 0.9089 0.4608 0.4608 0.3071 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25554.74999093
-Hartree energ DENC = -38616.52247159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.97454979
PAW double counting = 57665.82302497 -55408.75730626
entropy T*S EENTRO = 0.00220221
eigenvalues EBANDS = -2137.65356224
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05056967 eV
energy without entropy = -657.05277187 energy(sigma->0) = -657.05130374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.1487: real time 1.1564
SETDIJ: cpu time 0.1438: real time 0.1438
EDDAV: cpu time 8.7492: real time 19.0477
DOS: cpu time 0.0181: real time 0.0461
CHARGE: cpu time 0.1754: real time 0.7304
MIXING: cpu time 0.0858: real time 0.1965
--------------------------------------------
LOOP: cpu time 10.3220: real time 21.3219
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1526595E-03 (-0.7610932E-03)
number of electron 519.9999924 magnetization
augmentation part -30.0925704 magnetization
Broyden mixing:
rms(total) = 0.15362E-01 rms(broyden)= 0.15361E-01
rms(prec ) = 0.23610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
2.6801 2.6801 1.4051 1.4051 1.0740 0.7244 0.4940 0.4205 0.3062 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25554.74999093
-Hartree energ DENC = -38623.54319033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.79765039
PAW double counting = 57489.44016025 -55232.33172882
entropy T*S EENTRO = 0.01004883
eigenvalues EBANDS = -2130.86045492
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05072233 eV
energy without entropy = -657.06077116 energy(sigma->0) = -657.05407194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------