vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 20:39:06
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.063 0.131 0.604- 13 2.35 4 2.38 100 2.39 5 2.41
2 0.188 0.125 0.406- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.340- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.189 0.130 0.670- 8 2.35 33 2.37 16 2.38 1 2.38
5 0.063 0.001 0.539- 102 2.39 6 2.40 25 2.40 1 2.41
6 0.188 0.000 0.471- 37 2.31 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.274- 3 2.36 27 2.36
8 0.141 0.002 0.722- 104 2.29 28 2.34 4 2.35
9 0.063 0.375 0.608- 13 2.38 21 2.38 108 2.39 12 2.39
10 0.188 0.375 0.406- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.340- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.193 0.367 0.670- 24 2.32 16 2.37 41 2.39 9 2.39
13 0.063 0.254 0.536- 1 2.35 110 2.36 14 2.36 9 2.38
14 0.188 0.250 0.471- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.274- 3 2.36 11 2.36
16 0.230 0.249 0.737- 48 2.34 12 2.37 4 2.38
17 0.061 0.624 0.605- 29 2.36 21 2.37 20 2.38 116 2.38
18 0.188 0.625 0.406- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.340- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.624 0.667- 32 2.32 24 2.32 17 2.38 49 2.41
21 0.063 0.499 0.540- 17 2.37 9 2.38 118 2.40 22 2.40
22 0.188 0.500 0.471- 53 2.33 18 2.35 10 2.35 21 2.40
23 0.063 0.500 0.274- 11 2.36 19 2.36
24 0.257 0.497 0.702- 12 2.32 20 2.32 56 2.33
25 0.062 0.869 0.601- 29 2.33 28 2.36 124 2.37 5 2.40
26 0.188 0.875 0.406- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.340- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.186 0.878 0.667- 8 2.34 32 2.34 25 2.36 57 2.39
29 0.063 0.745 0.535- 25 2.33 30 2.35 126 2.35 17 2.36
30 0.188 0.750 0.471- 29 2.35 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.274- 19 2.36 27 2.36
32 0.256 0.752 0.703- 20 2.32 64 2.33 28 2.34
33 0.312 0.119 0.602- 37 2.32 4 2.37 36 2.37 45 2.38
34 0.438 0.125 0.406- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.340- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.666- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.533- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.471- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.274- 35 2.36 59 2.36
40 0.501 0.997 0.705- 72 2.32 36 2.34 60 2.34
41 0.313 0.375 0.597- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.406- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.340- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.434 0.384 0.669- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.536- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.471- 34 2.35 42 2.35 77 2.36 45 2.36
47 0.313 0.250 0.274- 35 2.36 43 2.36
48 0.375 0.253 0.704- 44 2.32 16 2.34 36 2.34
49 0.316 0.626 0.596- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.406- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.340- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.432 0.625 0.671- 49 2.35 64 2.38 56 2.39 81 2.39
53 0.313 0.500 0.533- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.471- 53 2.32 50 2.35 42 2.35 85 2.40
55 0.313 0.500 0.274- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39
57 0.313 0.882 0.602- 37 2.33 60 2.36 61 2.39 28 2.39
58 0.438 0.875 0.406- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.340- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.669- 40 2.34 57 2.36 64 2.36 89 2.40
61 0.313 0.755 0.536- 49 2.34 62 2.35 30 2.36 57 2.39
62 0.438 0.750 0.471- 50 2.35 58 2.35 61 2.35 93 2.37
63 0.313 0.750 0.274- 51 2.36 59 2.36
64 0.401 0.748 0.736- 32 2.33 60 2.36 52 2.38
65 0.565 0.132 0.600- 77 2.33 68 2.36 36 2.36 69 2.40
66 0.688 0.125 0.406- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.340- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.686 0.120 0.669- 80 2.35 65 2.36 72 2.37 97 2.40
69 0.563 0.000 0.539- 70 2.39 38 2.39 65 2.40 89 2.41
70 0.688 0.000 0.471- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.274- 67 2.36 91 2.36
72 0.647 1.000 0.733- 40 2.32 68 2.37 92 2.38
73 0.564 0.377 0.607- 85 2.37 77 2.37 44 2.38 76 2.39
74 0.688 0.375 0.406- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.340- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.694 0.382 0.669- 80 2.34 88 2.37 105 2.38 73 2.39
77 0.563 0.256 0.536- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.471- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.274- 67 2.36 75 2.36
80 0.752 0.250 0.704- 76 2.34 68 2.35 112 2.35
81 0.563 0.625 0.609- 85 2.39 93 2.39 52 2.39 84 2.40
82 0.688 0.625 0.406- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.340- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.695 0.624 0.671- 113 2.35 96 2.38 88 2.39 81 2.40
85 0.563 0.502 0.540- 73 2.37 81 2.39 86 2.40 54 2.40
86 0.688 0.500 0.471- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.274- 75 2.36 83 2.36
88 0.728 0.501 0.737- 120 2.33 76 2.37 84 2.39
89 0.564 0.870 0.603- 93 2.35 92 2.37 60 2.40 69 2.41
90 0.688 0.875 0.406- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.340- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.687 0.876 0.671- 89 2.37 121 2.38 72 2.38 96 2.38
93 0.563 0.746 0.537- 89 2.35 62 2.37 94 2.37 81 2.39
94 0.688 0.750 0.471- 125 2.35 90 2.35 82 2.35 93 2.37
95 0.563 0.750 0.274- 83 2.36 91 2.36
96 0.731 0.751 0.730- 129 2.37 84 2.38 92 2.38 128 2.42
97 0.813 0.120 0.602- 101 2.33 100 2.36 109 2.39 68 2.40
98 0.938 0.125 0.406- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.340- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.936 0.134 0.670- 104 2.34 97 2.36 112 2.38 1 2.39
101 0.813 0.001 0.534- 121 2.32 102 2.33 70 2.33 97 2.33
102 0.938 0.000 0.471- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.274- 99 2.36 123 2.36
104 0.993 0.002 0.707- 8 2.29 124 2.33 100 2.34
105 0.813 0.375 0.596- 117 2.34 109 2.35 76 2.38 108 2.39
106 0.938 0.375 0.406- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.340- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.932 0.367 0.670- 120 2.33 112 2.38 105 2.39 9 2.39
109 0.813 0.247 0.536- 105 2.35 110 2.35 78 2.36 97 2.39
110 0.938 0.250 0.471- 98 2.35 106 2.35 109 2.35 13 2.36
111 0.813 0.250 0.274- 99 2.36 107 2.36
112 0.897 0.250 0.740- 80 2.35 108 2.38 100 2.38
113 0.811 0.628 0.597- 125 2.34 117 2.34 84 2.35 116 2.38
114 0.938 0.625 0.406- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.340- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.629 0.668- 120 2.33 128 2.36 113 2.38 17 2.38
117 0.813 0.502 0.534- 86 2.33 118 2.33 113 2.34 105 2.34
118 0.938 0.500 0.471- 117 2.33 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.274- 107 2.36 115 2.36
120 0.872 0.498 0.704- 108 2.33 88 2.33 116 2.33
121 0.811 0.882 0.602- 101 2.32 124 2.36 92 2.38 125 2.38
122 0.938 0.875 0.406- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.340- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.937 0.872 0.667- 104 2.33 121 2.36 128 2.37 25 2.37
125 0.812 0.756 0.536- 113 2.34 94 2.35 126 2.36 121 2.38
126 0.938 0.750 0.471- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.274- 115 2.36 123 2.36
128 0.889 0.751 0.729- 132 1.50 116 2.36 124 2.37 96 2.42
129 0.700 0.746 0.841- 131 1.50 130 1.50 133 1.50 96 2.37
130 0.744 0.667 0.869- 129 1.50
131 0.605 0.741 0.855- 129 1.50
132 0.923 0.751 0.796- 128 1.50
133 0.738 0.825 0.874- 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)
0.062867480 0.131052790 0.603507320
0.187665710 0.125396500 0.405589900
0.062665710 0.125396500 0.339795850
0.188761620 0.129767980 0.670387390
0.062626100 0.000734680 0.539228430
0.187665710 0.000396500 0.470622510
0.062665710 0.000396500 0.273953040
0.141031220 0.002497970 0.722257970
0.062562550 0.374575690 0.607631980
0.187665710 0.375396500 0.405589900
0.062665710 0.375396500 0.339795850
0.193226930 0.366957250 0.669801850
0.062658500 0.254073560 0.536217460
0.187665710 0.250396500 0.470622510
0.062665710 0.250396500 0.273953040
0.229660120 0.248513590 0.737178410
0.061274570 0.624370190 0.605344290
0.187665710 0.625396500 0.405589900
0.062665710 0.625396500 0.339795850
0.191561850 0.624266330 0.666775070
0.062501720 0.498799530 0.539508970
0.187665710 0.500396500 0.470622510
0.062665710 0.500396500 0.273953040
0.256991030 0.496764050 0.702395390
0.061827030 0.868682410 0.600715120
0.187665710 0.875396500 0.405589900
0.062665710 0.875396500 0.339795850
0.185719310 0.877759370 0.667378510
0.062725130 0.745449820 0.535351710
0.187665710 0.750396500 0.470622510
0.062665710 0.750396500 0.273953040
0.256317370 0.751536400 0.703245260
0.311560100 0.119458230 0.602043570
0.437665710 0.125396500 0.405589900
0.312665710 0.125396500 0.339795850
0.439467600 0.125404060 0.665662950
0.312449710 0.000892980 0.532808840
0.437665710 0.000396500 0.470622510
0.312665710 0.000396500 0.273953040
0.500828160 0.996878940 0.705282710
0.313190160 0.374577900 0.596905320
0.437665710 0.375396500 0.405589900
0.312665710 0.375396500 0.339795850
0.433764110 0.384036300 0.668728540
0.312174230 0.246064870 0.536030450
0.437665710 0.250396500 0.470622510
0.312665710 0.250396500 0.273953040
0.375114460 0.253348440 0.704280190
0.316170570 0.626498210 0.596314590
0.437665710 0.625396500 0.405589900
0.312665710 0.625396500 0.339795850
0.431638720 0.624840080 0.670536700
0.312990600 0.500455380 0.533164670
0.437665710 0.500396500 0.470622510
0.312665710 0.500396500 0.273953040
0.401108920 0.502497150 0.737339610
0.313295010 0.881752500 0.601898460
0.437665710 0.875396500 0.405589900
0.312665710 0.875396500 0.339795850
0.436491320 0.867918210 0.669055730
0.312853270 0.754880900 0.535841270
0.437665710 0.750396500 0.470622510
0.312665710 0.750396500 0.273953040
0.401377050 0.748423860 0.735641650
0.564518370 0.132170100 0.599965710
0.687665710 0.125396500 0.405589900
0.562665710 0.125396500 0.339795850
0.685927620 0.119966470 0.668592700
0.562963300 0.000115360 0.538829730
0.687665710 0.000396500 0.470622510
0.562665710 0.000396500 0.273953040
0.646720650 0.999548790 0.733273400
0.563673920 0.377303390 0.606559080
0.687665710 0.375396500 0.405589900
0.562665710 0.375396500 0.339795850
0.694103500 0.382002840 0.668528730
0.562918740 0.256212010 0.535860310
0.687665710 0.250396500 0.470622510
0.562665710 0.250396500 0.273953040
0.751636900 0.249544470 0.703657330
0.563347620 0.625381260 0.609239360
0.687665710 0.625396500 0.405589900
0.562665710 0.625396500 0.339795850
0.695197820 0.623534560 0.670577570
0.562705640 0.502224070 0.539625070
0.687665710 0.500396500 0.470622510
0.562665710 0.500396500 0.273953040
0.727530940 0.500981800 0.736825980
0.563814880 0.869770970 0.602700950
0.687665710 0.875396500 0.405589900
0.562665710 0.875396500 0.339795850
0.687315330 0.876176090 0.670886680
0.562649390 0.745834710 0.536809780
0.687665710 0.750396500 0.470622510
0.562665710 0.750396500 0.273953040
0.730935680 0.750900340 0.730177620
0.813289740 0.119925590 0.602365010
0.937665710 0.125396500 0.405589900
0.812665710 0.125396500 0.339795850
0.935914160 0.133603280 0.670090550
0.812668440 0.000555450 0.533503450
0.937665710 0.000396500 0.470622510
0.812665710 0.000396500 0.273953040
0.993480460 0.001825280 0.707042980
0.813333890 0.375495240 0.596188920
0.937665710 0.375396500 0.405589900
0.812665710 0.375396500 0.339795850
0.931955760 0.366778160 0.669770880
0.812886060 0.246589750 0.535932600
0.937665710 0.250396500 0.470622510
0.812665710 0.250396500 0.273953040
0.896588370 0.249744330 0.739739900
0.810849060 0.628141940 0.596932590
0.937665710 0.625396500 0.405589900
0.812665710 0.625396500 0.339795850
0.931904850 0.628683190 0.668134020
0.812574880 0.502334210 0.533651220
0.937665710 0.500396500 0.470622510
0.812665710 0.500396500 0.273953040
0.872131990 0.498022750 0.703564370
0.810894310 0.881916930 0.602419030
0.937665710 0.875396500 0.405589900
0.812665710 0.875396500 0.339795850
0.936586880 0.871665540 0.667378620
0.812280710 0.755856400 0.535894220
0.937665710 0.750396500 0.470622510
0.812665710 0.750396500 0.273953040
0.888524410 0.751267290 0.728783910
0.700498570 0.746106740 0.841302180
0.744340160 0.666866140 0.868573360
0.604597230 0.741082880 0.854518690
0.922505960 0.751320050 0.796356330
0.737551640 0.825060550 0.874085270
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
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33 33
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44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
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108 108
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110 110
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113 113
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116 116
117 117
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124 124
125 125
126 126
127 127
128 128
129 129
130 130
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132 132
133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.539E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06286748 0.13105279 0.60350732
0.18766571 0.12539650 0.40558990
0.06266571 0.12539650 0.33979585
0.18876162 0.12976798 0.67038739
0.06262610 0.00073468 0.53922843
0.18766571 0.00039650 0.47062251
0.06266571 0.00039650 0.27395304
0.14103122 0.00249797 0.72225797
0.06256255 0.37457569 0.60763198
0.18766571 0.37539650 0.40558990
0.06266571 0.37539650 0.33979585
0.19322693 0.36695725 0.66980185
0.06265850 0.25407356 0.53621746
0.18766571 0.25039650 0.47062251
0.06266571 0.25039650 0.27395304
0.22966012 0.24851359 0.73717841
0.06127457 0.62437019 0.60534429
0.18766571 0.62539650 0.40558990
0.06266571 0.62539650 0.33979585
0.19156185 0.62426633 0.66677507
0.06250172 0.49879953 0.53950897
0.18766571 0.50039650 0.47062251
0.06266571 0.50039650 0.27395304
0.25699103 0.49676405 0.70239539
0.06182703 0.86868241 0.60071512
0.18766571 0.87539650 0.40558990
0.06266571 0.87539650 0.33979585
0.18571931 0.87775937 0.66737851
0.06272513 0.74544982 0.53535171
0.18766571 0.75039650 0.47062251
0.06266571 0.75039650 0.27395304
0.25631737 0.75153640 0.70324526
0.31156010 0.11945823 0.60204357
0.43766571 0.12539650 0.40558990
0.31266571 0.12539650 0.33979585
0.43946760 0.12540406 0.66566295
0.31244971 0.00089298 0.53280884
0.43766571 0.00039650 0.47062251
0.31266571 0.00039650 0.27395304
0.50082816 0.99687894 0.70528271
0.31319016 0.37457790 0.59690532
0.43766571 0.37539650 0.40558990
0.31266571 0.37539650 0.33979585
0.43376411 0.38403630 0.66872854
0.31217423 0.24606487 0.53603045
0.43766571 0.25039650 0.47062251
0.31266571 0.25039650 0.27395304
0.37511446 0.25334844 0.70428019
0.31617057 0.62649821 0.59631459
0.43766571 0.62539650 0.40558990
0.31266571 0.62539650 0.33979585
0.43163872 0.62484008 0.67053670
0.31299060 0.50045538 0.53316467
0.43766571 0.50039650 0.47062251
0.31266571 0.50039650 0.27395304
0.40110892 0.50249715 0.73733961
0.31329501 0.88175250 0.60189846
0.43766571 0.87539650 0.40558990
0.31266571 0.87539650 0.33979585
0.43649132 0.86791821 0.66905573
0.31285327 0.75488090 0.53584127
0.43766571 0.75039650 0.47062251
0.31266571 0.75039650 0.27395304
0.40137705 0.74842386 0.73564165
0.56451837 0.13217010 0.59996571
0.68766571 0.12539650 0.40558990
0.56266571 0.12539650 0.33979585
0.68592762 0.11996647 0.66859270
0.56296330 0.00011536 0.53882973
0.68766571 0.00039650 0.47062251
0.56266571 0.00039650 0.27395304
0.64672065 0.99954879 0.73327340
0.56367392 0.37730339 0.60655908
0.68766571 0.37539650 0.40558990
0.56266571 0.37539650 0.33979585
0.69410350 0.38200284 0.66852873
0.56291874 0.25621201 0.53586031
0.68766571 0.25039650 0.47062251
0.56266571 0.25039650 0.27395304
0.75163690 0.24954447 0.70365733
0.56334762 0.62538126 0.60923936
0.68766571 0.62539650 0.40558990
0.56266571 0.62539650 0.33979585
0.69519782 0.62353456 0.67057757
0.56270564 0.50222407 0.53962507
0.68766571 0.50039650 0.47062251
0.56266571 0.50039650 0.27395304
0.72753094 0.50098180 0.73682598
0.56381488 0.86977097 0.60270095
0.68766571 0.87539650 0.40558990
0.56266571 0.87539650 0.33979585
0.68731533 0.87617609 0.67088668
0.56264939 0.74583471 0.53680978
0.68766571 0.75039650 0.47062251
0.56266571 0.75039650 0.27395304
0.73093568 0.75090034 0.73017762
0.81328974 0.11992559 0.60236501
0.93766571 0.12539650 0.40558990
0.81266571 0.12539650 0.33979585
0.93591416 0.13360328 0.67009055
0.81266844 0.00055545 0.53350345
0.93766571 0.00039650 0.47062251
0.81266571 0.00039650 0.27395304
0.99348046 0.00182528 0.70704298
0.81333389 0.37549524 0.59618892
0.93766571 0.37539650 0.40558990
0.81266571 0.37539650 0.33979585
0.93195576 0.36677816 0.66977088
0.81288606 0.24658975 0.53593260
0.93766571 0.25039650 0.47062251
0.81266571 0.25039650 0.27395304
0.89658837 0.24974433 0.73973990
0.81084906 0.62814194 0.59693259
0.93766571 0.62539650 0.40558990
0.81266571 0.62539650 0.33979585
0.93190485 0.62868319 0.66813402
0.81257488 0.50233421 0.53365122
0.93766571 0.50039650 0.47062251
0.81266571 0.50039650 0.27395304
0.87213199 0.49802275 0.70356437
0.81089431 0.88191693 0.60241903
0.93766571 0.87539650 0.40558990
0.81266571 0.87539650 0.33979585
0.93658688 0.87166554 0.66737862
0.81228071 0.75585640 0.53589422
0.93766571 0.75039650 0.47062251
0.81266571 0.75039650 0.27395304
0.88852441 0.75126729 0.72878391
0.70049857 0.74610674 0.84130218
0.74434016 0.66686614 0.86857336
0.60459723 0.74108288 0.85451869
0.92250596 0.75132005 0.79635633
0.73755164 0.82506055 0.87408527
position of ions in cartesian coordinates (Angst):
0.96571239 2.01311239 12.59032143
2.88274798 1.92622567 8.46138405
0.96261298 1.92622567 7.08879384
2.89958235 1.99337632 13.98556810
0.96200453 0.01128548 11.24934037
2.88274798 0.00609067 9.81808915
0.96261298 0.00609067 5.71518640
2.16639185 0.03837152 15.06768799
0.96102834 5.75388714 12.67636976
2.88274798 5.76649567 8.46138405
0.96261298 5.76649567 7.08879384
2.96817433 5.63685967 13.97335261
0.96250223 3.90284428 11.18652575
2.88274798 3.84636067 9.81808915
0.96261298 3.84636067 5.71518640
3.52782748 3.81743714 15.37895702
0.94124357 9.59100044 12.62864415
2.88274798 9.60676567 8.46138405
0.96261298 9.60676567 7.08879384
2.94259690 9.58940504 13.91020817
0.96009392 7.66209948 11.25519297
2.88274798 7.68663067 9.81808915
0.96261298 7.68663067 5.71518640
3.94765977 7.63083231 14.65331643
0.94972995 13.34389999 12.53207078
2.88274798 13.44703567 8.46138405
0.96261298 13.44703567 7.08879384
2.85284918 13.48333190 13.92279709
0.96352574 11.45091432 11.16846455
2.88274798 11.52690067 9.81808915
0.96261298 11.52690067 5.71518640
3.93731163 11.54441076 14.67104635
4.78589962 1.83500743 12.55978479
6.72301798 1.92622567 8.46138405
4.80288298 1.92622567 7.08879384
6.75069696 1.92634180 13.88700721
4.79956499 0.01371714 11.11541540
6.72301798 0.00609067 9.81808915
4.80288298 0.00609067 5.71518640
7.69326143 15.31313715 14.71355147
4.81093910 5.75392109 12.45259103
6.72301798 5.76649567 8.46138405
4.80288298 5.76649567 7.08879384
6.66308519 5.89921233 13.95096130
4.79533332 3.77982215 11.18262437
6.72301798 3.84636067 9.81808915
4.80288298 3.84636067 5.71518640
5.76216323 3.89170565 14.69263698
4.85672142 9.62368912 12.44026727
6.72301798 9.60676567 8.46138405
4.80288298 9.60676567 7.08879384
6.63043691 9.59821846 13.98868299
4.80787365 7.68753513 11.12283869
6.72301798 7.68663067 9.81808915
4.80288298 7.68663067 5.71518640
6.16146621 7.71889892 15.38231996
4.81254971 13.54467069 12.55675752
6.72301798 13.44703567 8.46138405
4.80288298 13.44703567 7.08879384
6.70497809 13.33216106 13.95778711
4.80576411 11.59578590 11.17867771
6.72301798 11.52690067 9.81808915
4.80288298 11.52690067 5.71518640
6.16558498 11.49659879 15.34689725
8.67161184 2.03027548 12.51643664
10.56328798 1.92622567 8.46138405
8.64315298 1.92622567 7.08879384
10.53658905 1.84281454 13.94812742
8.64772429 0.00177205 11.24102272
10.56328798 0.00609067 9.81808915
8.64315298 0.00609067 5.71518640
9.93432764 15.35414893 15.29749101
8.65864018 5.79578756 12.65398700
10.56328798 5.76649567 8.46138405
8.64315298 5.76649567 7.08879384
10.66217939 5.86797619 13.94679288
8.64703980 3.93569318 11.17907492
10.56328798 3.84636067 9.81808915
8.64315298 3.84636067 5.71518640
11.54595455 3.83327257 14.67964293
8.65362786 9.60653157 12.70990279
10.56328798 9.60676567 8.46138405
8.64315298 9.60676567 7.08879384
10.67898933 9.57816426 13.98953562
8.64376635 7.71470412 11.25761504
10.56328798 7.68663067 9.81808915
8.64315298 7.68663067 5.71518640
11.17566097 7.69562151 15.37160465
8.66080548 13.36062145 12.57349900
10.56328798 13.44703567 8.46138405
8.64315298 13.44703567 7.08879384
10.55790577 13.45901101 13.99598425
8.64290229 11.45682665 11.19888269
10.56328798 11.52690067 9.81808915
8.64315298 11.52690067 5.71518640
11.22796146 11.53464019 15.23290709
12.49300876 1.84218658 12.56649065
14.40355798 1.92622567 8.46138405
12.48342298 1.92622567 7.08879384
14.37665228 2.05229067 13.97937545
12.48346492 0.00853231 11.12990629
14.40355798 0.00609067 9.81808915
12.48342298 0.00609067 5.71518640
15.26093282 0.02803827 14.75027409
12.49368695 5.76801242 12.43764555
14.40355798 5.76649567 8.46138405
12.48342298 5.76649567 7.08879384
14.31584699 5.63410866 13.97270652
12.48680780 3.78788488 11.18058303
14.40355798 3.84636067 9.81808915
12.48342298 3.84636067 5.71518640
13.77256568 3.83634263 15.43239461
12.45551728 9.64893859 12.45315994
14.40355798 9.60676567 8.46138405
12.48342298 9.60676567 7.08879384
14.31506495 9.65725278 13.93855847
12.48202774 7.71639599 11.13298906
14.40355798 7.68663067 9.81808915
12.48342298 7.68663067 5.71518640
13.39688927 7.65016730 14.67770360
12.45621237 13.54719652 12.56761761
14.40355798 13.44703567 8.46138405
12.48342298 13.44703567 7.08879384
14.38698599 13.38972409 13.92279938
12.47750897 11.61077063 11.17978235
14.40355798 11.52690067 9.81808915
12.48342298 11.52690067 5.71518640
13.64869454 11.54027694 15.20383163
10.76041457 11.46100532 17.55117877
11.43386874 10.24378413 18.12010795
9.28726642 11.38383341 17.82690055
14.17068785 11.54108739 16.61352205
11.32958975 12.67382111 18.23509698
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177
maximum and minimum number of plane-waves per node : 44177 44177
maximum number of plane-waves: 44177
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 26
IXMIN= -19 IYMIN= -19 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 170279. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12468. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: 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 1589
Maximum index for augmentation-charges 519 (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 0.0266: real time 0.0266
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.7321: real time 0.7322
SETDIJ: cpu time 0.0451: real time 0.0451
EDDAV: cpu time 11.6343: real time 11.6765
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 12.4156: real time 12.4581
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1533957E+04 (-0.1225144E+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 = 25994.04873521
-Hartree energ DENC = -38556.22654037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1213.98513609
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01589827
eigenvalues EBANDS = -419.67640096
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1533.95650245 eV
energy without entropy = 1533.94060418 energy(sigma->0) = 1533.95120303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.4234: real time 13.4568
DOS: cpu time 0.0015: real time 0.0015
--------------------------------------------
LOOP: cpu time 13.4254: real time 13.4588
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2029952E+04 (-0.1947613E+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 = 25994.04873521
-Hartree energ DENC = -38556.22654037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1213.98513609
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.05196867
eigenvalues EBANDS = -2449.66453372
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.99555991 eV
energy without entropy = -496.04752858 energy(sigma->0) = -496.01288280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.2479: real time 13.2785
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 13.2492: real time 13.2799
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1708031E+03 (-0.1659411E+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 = 25994.04873521
-Hartree energ DENC = -38556.22654037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1213.98513609
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26462817
eigenvalues EBANDS = -2620.15100001
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.79862304 eV
energy without entropy = -666.53399487 energy(sigma->0) = -666.71041365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 10.5032: real time 10.5511
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 10.5045: real time 10.5524
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.8830864E+01 (-0.8764612E+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 = 25994.04873521
-Hartree energ DENC = -38556.22654037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1213.98513609
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25695281
eigenvalues EBANDS = -2628.98953935
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.62948701 eV
energy without entropy = -675.37253421 energy(sigma->0) = -675.54383608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------