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 2021.09.18 22:55:06
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 Zr_sv 04Jan2005
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE N 08Apr2002
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 Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.60 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07
0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07
1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07
1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06
2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06
2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 1 EATOM=-1284.2219
kinetic energy error for atom= 0.0075 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 3 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
POSCAR: Sn on ZrN (VASP-2)
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 0.083 0.083 0.217- 144 2.29 128 2.29 96 2.29 80 2.29 73 2.29 49 3.24 17 3.24 9 3.24
25 3.24 72 3.24 24 3.24 56 3.24 8 3.24
2 0.250 0.250 0.780- 74 2.16 111 2.29 103 2.30 87 2.30 79 2.30 31 3.18 15 3.18 7 3.18
39 3.18 26 3.24 50 3.24 18 3.24 10 3.24
3 0.083 0.083 0.379- 142 2.29 126 2.29 94 2.29 78 2.29 73 2.29 75 2.29 19 3.24 51 3.24
27 3.24 11 3.24 70 3.24 72 3.24 22 3.24 24 3.24 54 3.24 56 3.24
4 0.250 0.250 0.621- 77 2.29 85 2.29 101 2.29 109 2.29 76 2.29 74 2.32 7 3.23 31 3.23
15 3.23 39 3.23 20 3.24 52 3.24 28 3.24 12 3.24 5 3.24 29 3.24
5 0.083 0.083 0.540- 140 2.29 124 2.29 92 2.29 76 2.29 77 2.29 75 2.29 21 3.24 53 3.24
29 3.24 13 3.24 68 3.24 20 3.24 52 3.24 4 3.24 70 3.24 22 3.24
6 0.250 0.250 0.460- 75 2.29 83 2.29 99 2.29 107 2.29 78 2.29 76 2.29 30 3.24 54 3.24
14 3.24 22 3.24 35 3.24 11 3.24 27 3.24 3 3.24 37 3.24 29 3.24
7 0.083 0.083 0.702- 77 2.27 138 2.29 122 2.29 90 2.29 74 2.29 79 2.38 50 3.18 2 3.18
18 3.18 66 3.18 68 3.23 52 3.23 20 3.23 4 3.23 55 3.24 23 3.24
8 0.250 0.250 0.298- 73 2.29 81 2.29 97 2.29 105 2.29 80 2.29 78 2.29 32 3.24 56 3.24
16 3.24 24 3.24 35 3.24 11 3.24 1 3.24 3 3.24 25 3.24 27 3.24
9 0.083 0.417 0.217- 136 2.29 128 2.29 88 2.29 80 2.29 81 2.29 57 3.24 17 3.24 1 3.24
33 3.24 64 3.24 56 3.24 16 3.24 8 3.24
10 0.250 0.583 0.780- 82 2.16 119 2.30 111 2.30 95 2.30 87 2.30 47 3.18 39 3.18 23 3.18
15 3.18 34 3.24 18 3.24 58 3.24 2 3.24
11 0.083 0.417 0.379- 134 2.29 126 2.29 86 2.29 78 2.29 83 2.29 81 2.29 19 3.24 59 3.24
35 3.24 3 3.24 62 3.24 64 3.24 16 3.24 54 3.24 56 3.24 14 3.24
12 0.250 0.583 0.621- 85 2.29 109 2.29 93 2.29 117 2.29 84 2.29 82 2.32 23 3.23 15 3.23
47 3.23 39 3.23 4 3.24 36 3.24 60 3.24 20 3.24 37 3.24 13 3.24
13 0.083 0.417 0.540- 132 2.29 124 2.29 84 2.29 76 2.29 85 2.29 83 2.29 21 3.24 61 3.24
37 3.24 5 3.24 60 3.24 12 3.24 52 3.24 4 3.24 62 3.24 54 3.24
14 0.250 0.583 0.460- 83 2.29 107 2.29 91 2.29 115 2.29 86 2.29 84 2.29 6 3.24 38 3.24
62 3.24 22 3.24 11 3.24 35 3.24 43 3.24 19 3.24 37 3.24 13 3.24
15 0.083 0.417 0.702- 85 2.27 74 2.29 122 2.29 130 2.29 82 2.29 87 2.38 2 3.18 50 3.18
58 3.18 10 3.18 60 3.23 12 3.23 52 3.23 4 3.23 23 3.24 7 3.24
16 0.250 0.583 0.298- 81 2.29 105 2.29 89 2.29 113 2.29 88 2.29 86 2.29 8 3.24 40 3.24
64 3.24 24 3.24 11 3.24 9 3.24 33 3.24 35 3.24 43 3.24 17 3.24
17 0.083 0.750 0.217- 136 2.29 144 2.29 88 2.29 96 2.29 89 2.29 65 3.24 1 3.24 9 3.24
41 3.24 72 3.24 64 3.24 24 3.24 16 3.24
18 0.250 0.917 0.780- 90 2.16 119 2.29 95 2.30 103 2.30 79 2.30 23 3.18 7 3.18 31 3.18
47 3.18 10 3.24 66 3.24 42 3.24 2 3.24
19 0.083 0.750 0.379- 134 2.29 142 2.29 86 2.29 94 2.29 91 2.29 89 2.29 3 3.24 11 3.24
67 3.24 43 3.24 70 3.24 72 3.24 64 3.24 62 3.24 14 3.24 16 3.24
20 0.250 0.917 0.621- 77 2.29 101 2.29 93 2.29 117 2.29 92 2.29 90 2.32 7 3.23 31 3.23
23 3.23 47 3.23 44 3.24 4 3.24 68 3.24 12 3.24 5 3.24 29 3.24
21 0.083 0.750 0.540- 132 2.29 140 2.29 84 2.29 92 2.29 93 2.29 91 2.29 5 3.24 13 3.24
69 3.24 45 3.24 68 3.24 60 3.24 12 3.24 20 3.24 62 3.24 70 3.24
22 0.250 0.917 0.460- 75 2.29 99 2.29 91 2.29 115 2.29 94 2.29 92 2.29 6 3.24 46 3.24
70 3.24 14 3.24 3 3.24 27 3.24 19 3.24 43 3.24 29 3.24 5 3.24
23 0.083 0.750 0.702- 93 2.27 90 2.29 138 2.29 130 2.29 82 2.29 95 2.38 18 3.18 66 3.18
58 3.18 10 3.18 60 3.23 12 3.23 68 3.23 20 3.23 15 3.24 7 3.24
24 0.250 0.917 0.298- 73 2.29 97 2.29 89 2.29 113 2.29 94 2.29 96 2.29 8 3.24 48 3.24
72 3.24 16 3.24 1 3.24 3 3.24 25 3.24 27 3.24 17 3.24 19 3.24
25 0.417 0.083 0.217- 120 2.29 104 2.29 96 2.29 80 2.29 97 2.29 49 3.24 41 3.24 33 3.24
1 3.24 48 3.24 32 3.24 24 3.24 8 3.24
26 0.583 0.250 0.780- 98 2.16 111 2.30 103 2.30 135 2.30 127 2.30 63 3.18 39 3.18 31 3.18
55 3.18 42 3.24 2 3.24 50 3.24 34 3.24
27 0.417 0.083 0.379- 118 2.29 102 2.29 94 2.29 78 2.29 97 2.29 99 2.29 43 3.24 51 3.24
3 3.24 35 3.24 48 3.24 46 3.24 32 3.24 22 3.24 24 3.24 30 3.24
28 0.583 0.250 0.621- 101 2.29 109 2.29 125 2.29 133 2.29 100 2.29 98 2.32 31 3.23 55 3.23
39 3.23 63 3.23 44 3.24 36 3.24 4 3.24 52 3.24 37 3.24 29 3.24
29 0.417 0.083 0.540- 116 2.29 100 2.29 92 2.29 76 2.29 101 2.29 99 2.29 45 3.24 53 3.24
5 3.24 37 3.24 44 3.24 20 3.24 28 3.24 4 3.24 46 3.24 30 3.24
30 0.583 0.250 0.460- 99 2.29 107 2.29 123 2.29 131 2.29 102 2.29 100 2.29 6 3.24 38 3.24
46 3.24 54 3.24 35 3.24 27 3.24 51 3.24 59 3.24 37 3.24 29 3.24
31 0.417 0.083 0.702- 101 2.27 98 2.29 74 2.29 90 2.29 114 2.29 103 2.38 2 3.18 18 3.18
42 3.18 26 3.18 44 3.23 28 3.23 20 3.23 4 3.23 55 3.24 7 3.24
32 0.583 0.250 0.298- 97 2.29 105 2.29 121 2.29 129 2.29 104 2.29 102 2.29 8 3.24 40 3.24
48 3.24 56 3.24 27 3.24 33 3.24 35 3.24 25 3.24 57 3.24 59 3.24
33 0.417 0.417 0.217- 112 2.29 104 2.29 88 2.29 80 2.29 105 2.29 57 3.24 41 3.24 25 3.24
9 3.24 40 3.24 16 3.24 32 3.24 8 3.24
34 0.583 0.583 0.780- 106 2.16 119 2.30 111 2.30 143 2.30 135 2.30 47 3.18 39 3.18 71 3.19
63 3.19 10 3.24 42 3.24 26 3.24 58 3.24
35 0.417 0.417 0.379- 110 2.29 102 2.29 86 2.29 78 2.29 107 2.29 105 2.29 43 3.24 59 3.24
11 3.24 27 3.24 38 3.24 40 3.24 30 3.24 32 3.24 16 3.24 14 3.24
36 0.583 0.583 0.621- 109 2.29 117 2.29 133 2.29 141 2.29 108 2.29 106 2.33 47 3.23 71 3.23
39 3.23 63 3.23 12 3.24 28 3.24 44 3.24 60 3.24 37 3.24 45 3.24
37 0.417 0.417 0.540- 108 2.29 100 2.29 84 2.29 76 2.29 109 2.29 107 2.29 45 3.24 61 3.24
13 3.24 29 3.24 36 3.24 12 3.24 28 3.24 4 3.24 38 3.24 14 3.24
38 0.583 0.583 0.460- 107 2.29 115 2.29 131 2.29 139 2.29 110 2.29 108 2.29 14 3.24 30 3.24
46 3.24 62 3.24 35 3.24 59 3.24 43 3.24 67 3.24 37 3.24 45 3.24
39 0.417 0.417 0.702- 109 2.27 106 2.29 98 2.29 82 2.29 74 2.29 111 2.38 2 3.18 26 3.18
10 3.18 34 3.18 36 3.23 28 3.23 12 3.23 4 3.23 63 3.24 47 3.24
40 0.583 0.583 0.298- 105 2.29 113 2.29 129 2.29 137 2.29 112 2.29 110 2.29 16 3.24 32 3.24
48 3.24 64 3.24 33 3.24 35 3.24 59 3.24 43 3.24 41 3.24 57 3.24
41 0.417 0.750 0.217- 112 2.29 120 2.29 88 2.29 96 2.29 113 2.29 65 3.24 25 3.24 33 3.24
17 3.24 40 3.24 48 3.24 16 3.24 24 3.24
42 0.583 0.917 0.780- 114 2.16 119 2.30 143 2.30 103 2.30 127 2.30 71 3.18 47 3.18 31 3.18
55 3.18 34 3.24 26 3.24 18 3.24 66 3.24
43 0.417 0.750 0.379- 110 2.29 118 2.29 86 2.29 94 2.29 115 2.29 113 2.29 27 3.24 35 3.24
67 3.24 19 3.24 48 3.24 38 3.24 40 3.24 46 3.24 14 3.24 22 3.24
44 0.583 0.917 0.621- 101 2.29 117 2.29 125 2.29 141 2.29 116 2.29 114 2.32 31 3.23 55 3.23
47 3.23 71 3.23 20 3.24 28 3.24 68 3.24 36 3.24 29 3.24 53 3.24
45 0.417 0.750 0.540- 108 2.29 116 2.29 84 2.29 92 2.29 117 2.29 115 2.29 29 3.24 37 3.24
69 3.24 21 3.24 44 3.24 36 3.24 12 3.24 20 3.24 46 3.24 38 3.24
46 0.583 0.917 0.460- 99 2.29 115 2.29 123 2.29 139 2.29 118 2.29 116 2.29 22 3.24 30 3.24
38 3.24 70 3.24 27 3.24 51 3.24 43 3.24 67 3.24 29 3.24 45 3.24
47 0.417 0.750 0.702- 117 2.27 106 2.29 114 2.29 82 2.29 90 2.29 119 2.38 42 3.18 18 3.18
10 3.18 34 3.18 36 3.23 12 3.23 44 3.23 20 3.23 71 3.24 39 3.24
48 0.583 0.917 0.298- 97 2.29 113 2.29 121 2.29 137 2.29 118 2.29 120 2.29 24 3.24 32 3.24
40 3.24 72 3.24 27 3.24 25 3.24 51 3.24 41 3.24 43 3.24 49 3.24
49 0.750 0.083 0.217- 120 2.29 144 2.29 128 2.29 104 2.29 121 2.29 65 3.24 1 3.24 25 3.24
57 3.24 72 3.24 48 3.24 32 3.24 56 3.24
50 0.917 0.250 0.780- 122 2.16 135 2.29 79 2.30 127 2.30 87 2.30 7 3.18 55 3.18 15 3.18
63 3.18 66 3.24 2 3.24 26 3.24 58 3.24
51 0.750 0.083 0.379- 118 2.29 142 2.29 126 2.29 102 2.29 121 2.29 123 2.29 3 3.24 27 3.24
67 3.24 59 3.24 70 3.24 72 3.24 46 3.24 48 3.24 54 3.24 56 3.24
52 0.917 0.250 0.621- 77 2.29 85 2.29 125 2.29 133 2.29 124 2.29 122 2.32 7 3.23 55 3.23
15 3.23 63 3.23 60 3.24 4 3.24 68 3.24 28 3.24 5 3.24 13 3.24
53 0.750 0.083 0.540- 116 2.29 140 2.29 124 2.29 100 2.29 125 2.29 123 2.29 5 3.24 29 3.24
69 3.24 61 3.24 68 3.24 44 3.24 52 3.24 28 3.24 46 3.24 70 3.24
54 0.917 0.250 0.460- 75 2.29 83 2.29 123 2.29 131 2.29 126 2.29 124 2.29 6 3.24 62 3.24
70 3.24 30 3.24 11 3.24 3 3.24 51 3.24 59 3.24 13 3.24 5 3.24
55 0.750 0.083 0.702- 125 2.27 122 2.29 138 2.29 98 2.29 114 2.29 127 2.38 50 3.18 66 3.18
42 3.18 26 3.18 28 3.23 44 3.23 52 3.23 68 3.23 31 3.24 7 3.24
56 0.917 0.250 0.298- 73 2.29 81 2.29 121 2.29 129 2.29 128 2.29 126 2.29 8 3.24 64 3.24
72 3.24 32 3.24 1 3.24 9 3.24 11 3.24 3 3.24 49 3.24 51 3.24
57 0.750 0.417 0.217- 112 2.29 136 2.29 128 2.29 104 2.29 129 2.29 65 3.24 9 3.24 33 3.24
49 3.24 40 3.24 64 3.24 56 3.24 32 3.24
58 0.917 0.583 0.780- 130 2.16 143 2.30 95 2.30 135 2.30 87 2.30 71 3.18 63 3.18 23 3.18
15 3.18 66 3.24 10 3.24 50 3.24 34 3.24
59 0.750 0.417 0.379- 110 2.29 134 2.29 126 2.29 102 2.29 131 2.29 129 2.29 11 3.24 35 3.24
67 3.24 51 3.24 64 3.24 40 3.24 38 3.24 62 3.24 32 3.24 54 3.24
60 0.917 0.583 0.621- 85 2.29 93 2.29 133 2.29 141 2.29 132 2.29 130 2.32 23 3.23 15 3.23
71 3.23 63 3.23 12 3.24 52 3.24 68 3.24 36 3.24 13 3.24 61 3.24
61 0.750 0.417 0.540- 108 2.29 132 2.29 124 2.29 100 2.29 133 2.29 131 2.29 13 3.24 37 3.24
69 3.24 53 3.24 60 3.24 36 3.24 52 3.24 28 3.24 62 3.24 38 3.24
62 0.917 0.583 0.460- 83 2.29 91 2.29 131 2.29 139 2.29 134 2.29 132 2.29 14 3.24 54 3.24
38 3.24 70 3.24 11 3.24 59 3.24 19 3.24 67 3.24 13 3.24 21 3.24
63 0.750 0.417 0.702- 133 2.27 106 2.29 130 2.29 98 2.29 122 2.29 135 2.38 58 3.18 50 3.18
26 3.18 34 3.19 36 3.23 28 3.23 60 3.23 52 3.23 71 3.24 39 3.24
64 0.917 0.583 0.298- 81 2.29 89 2.29 129 2.29 137 2.29 136 2.29 134 2.29 16 3.24 56 3.24
40 3.24 72 3.24 9 3.24 11 3.24 59 3.24 17 3.24 19 3.24 57 3.24
65 0.750 0.750 0.217- 112 2.29 120 2.29 136 2.29 144 2.29 137 2.29 41 3.24 49 3.24 57 3.24
17 3.24 48 3.24 64 3.24 72 3.24 40 3.24
66 0.917 0.917 0.780- 138 2.16 143 2.29 95 2.30 127 2.30 79 2.30 7 3.18 23 3.18 55 3.18
71 3.18 58 3.24 50 3.24 18 3.24 42 3.24
67 0.750 0.750 0.379- 110 2.29 118 2.29 134 2.29 142 2.29 139 2.29 137 2.29 51 3.24 59 3.24
19 3.24 43 3.24 70 3.24 72 3.24 46 3.24 48 3.24 40 3.24 38 3.24
68 0.917 0.917 0.621- 77 2.29 93 2.29 125 2.29 141 2.29 140 2.29 138 2.32 7 3.23 23 3.23
55 3.23 71 3.23 20 3.24 52 3.24 60 3.24 44 3.24 5 3.24 53 3.24
69 0.750 0.750 0.540- 108 2.29 116 2.29 132 2.29 140 2.29 141 2.29 139 2.29 53 3.24 61 3.24
21 3.24 45 3.24 36 3.24 68 3.24 44 3.24 60 3.24 46 3.24 70 3.24
70 0.917 0.917 0.460- 75 2.29 91 2.29 123 2.29 139 2.29 142 2.29 140 2.29 22 3.24 54 3.24
46 3.24 62 3.24 3 3.24 19 3.24 51 3.24 67 3.24 5 3.24 53 3.24
71 0.750 0.750 0.702- 141 2.27 106 2.29 130 2.29 114 2.29 138 2.29 143 2.38 42 3.18 58 3.18
66 3.18 34 3.19 36 3.23 60 3.23 44 3.23 68 3.23 63 3.24 47 3.24
72 0.917 0.917 0.298- 73 2.29 89 2.29 121 2.29 137 2.29 142 2.29 144 2.29 24 3.24 56 3.24
48 3.24 64 3.24 1 3.24 3 3.24 17 3.24 19 3.24 49 3.24 51 3.24
73 0.083 0.083 0.298- 72 2.29 56 2.29 24 2.29 8 2.29 1 2.29 3 2.29
74 0.250 0.250 0.703- 2 2.16 15 2.29 31 2.29 7 2.29 39 2.29 4 2.32
75 0.083 0.083 0.460- 70 2.29 54 2.29 22 2.29 6 2.29 3 2.29 5 2.29
76 0.250 0.250 0.540- 5 2.29 13 2.29 29 2.29 37 2.29 4 2.29 6 2.29
77 0.083 0.083 0.621- 7 2.27 68 2.29 52 2.29 20 2.29 4 2.29 5 2.29
78 0.250 0.250 0.379- 3 2.29 11 2.29 27 2.29 35 2.29 8 2.29 6 2.29
79 0.083 0.083 0.786- 50 2.30 66 2.30 2 2.30 18 2.30 7 2.38
80 0.250 0.250 0.217- 1 2.29 9 2.29 25 2.29 33 2.29 8 2.29
81 0.083 0.417 0.298- 64 2.29 56 2.29 16 2.29 8 2.29 11 2.29 9 2.29
82 0.250 0.583 0.703- 10 2.16 39 2.29 47 2.29 23 2.29 15 2.29 12 2.32
83 0.083 0.417 0.460- 62 2.29 54 2.29 14 2.29 6 2.29 11 2.29 13 2.29
84 0.250 0.583 0.540- 13 2.29 37 2.29 21 2.29 45 2.29 12 2.29 14 2.29
85 0.083 0.417 0.621- 15 2.27 60 2.29 52 2.29 12 2.29 4 2.29 13 2.29
86 0.250 0.583 0.379- 11 2.29 35 2.29 19 2.29 43 2.29 16 2.29 14 2.29
87 0.083 0.417 0.786- 2 2.30 50 2.30 58 2.30 10 2.30 15 2.38
88 0.250 0.583 0.217- 9 2.29 33 2.29 17 2.29 41 2.29 16 2.29
89 0.083 0.750 0.298- 64 2.29 72 2.29 16 2.29 24 2.29 19 2.29 17 2.29
90 0.250 0.917 0.703- 18 2.16 23 2.29 31 2.29 7 2.29 47 2.29 20 2.32
91 0.083 0.750 0.460- 62 2.29 70 2.29 14 2.29 22 2.29 19 2.29 21 2.29
92 0.250 0.917 0.540- 5 2.29 29 2.29 21 2.29 45 2.29 20 2.29 22 2.29
93 0.083 0.750 0.621- 23 2.27 60 2.29 68 2.29 20 2.29 12 2.29 21 2.29
94 0.250 0.917 0.379- 3 2.29 27 2.29 19 2.29 43 2.29 22 2.29 24 2.29
95 0.083 0.750 0.786- 18 2.30 58 2.30 66 2.30 10 2.30 23 2.38
96 0.250 0.917 0.217- 1 2.29 25 2.29 17 2.29 41 2.29 24 2.29
97 0.417 0.083 0.298- 48 2.29 32 2.29 24 2.29 8 2.29 25 2.29 27 2.29
98 0.583 0.250 0.703- 26 2.16 39 2.29 63 2.29 31 2.29 55 2.29 28 2.32
99 0.417 0.083 0.460- 46 2.29 30 2.29 22 2.29 6 2.29 27 2.29 29 2.29
100 0.583 0.250 0.540- 29 2.29 37 2.29 53 2.29 61 2.29 28 2.29 30 2.29
101 0.417 0.083 0.621- 31 2.27 44 2.29 20 2.29 28 2.29 4 2.29 29 2.29
102 0.583 0.250 0.379- 27 2.29 35 2.29 51 2.29 59 2.29 32 2.29 30 2.29
103 0.417 0.083 0.786- 2 2.30 26 2.30 42 2.30 18 2.30 31 2.38
104 0.583 0.250 0.217- 25 2.29 33 2.29 49 2.29 57 2.29 32 2.29
105 0.417 0.417 0.298- 40 2.29 32 2.29 16 2.29 8 2.29 35 2.29 33 2.29
106 0.583 0.583 0.703- 34 2.16 47 2.29 39 2.29 71 2.29 63 2.29 36 2.33
107 0.417 0.417 0.460- 38 2.29 30 2.29 14 2.29 6 2.29 35 2.29 37 2.29
108 0.583 0.583 0.540- 37 2.29 45 2.29 61 2.29 69 2.29 36 2.29 38 2.29
109 0.417 0.417 0.621- 39 2.27 36 2.29 12 2.29 28 2.29 4 2.29 37 2.29
110 0.583 0.583 0.379- 35 2.29 43 2.29 59 2.29 67 2.29 40 2.29 38 2.29
111 0.417 0.417 0.786- 2 2.29 26 2.30 10 2.30 34 2.30 39 2.38
112 0.583 0.583 0.217- 33 2.29 41 2.29 57 2.29 65 2.29 40 2.29
113 0.417 0.750 0.298- 40 2.29 48 2.29 16 2.29 24 2.29 43 2.29 41 2.29
114 0.583 0.917 0.703- 42 2.16 47 2.29 71 2.29 31 2.29 55 2.29 44 2.32
115 0.417 0.750 0.460- 38 2.29 46 2.29 14 2.29 22 2.29 43 2.29 45 2.29
116 0.583 0.917 0.540- 29 2.29 45 2.29 53 2.29 69 2.29 44 2.29 46 2.29
117 0.417 0.750 0.621- 47 2.27 44 2.29 36 2.29 20 2.29 12 2.29 45 2.29
118 0.583 0.917 0.379- 27 2.29 43 2.29 51 2.29 67 2.29 46 2.29 48 2.29
119 0.417 0.750 0.786- 18 2.29 42 2.30 10 2.30 34 2.30 47 2.38
120 0.583 0.917 0.217- 25 2.29 41 2.29 49 2.29 65 2.29 48 2.29
121 0.750 0.083 0.298- 48 2.29 72 2.29 56 2.29 32 2.29 49 2.29 51 2.29
122 0.917 0.250 0.703- 50 2.16 55 2.29 15 2.29 7 2.29 63 2.29 52 2.32
123 0.750 0.083 0.460- 46 2.29 70 2.29 54 2.29 30 2.29 51 2.29 53 2.29
124 0.917 0.250 0.540- 5 2.29 13 2.29 53 2.29 61 2.29 52 2.29 54 2.29
125 0.750 0.083 0.621- 55 2.27 44 2.29 68 2.29 28 2.29 52 2.29 53 2.29
126 0.917 0.250 0.379- 3 2.29 11 2.29 51 2.29 59 2.29 56 2.29 54 2.29
127 0.750 0.083 0.786- 50 2.30 66 2.30 42 2.30 26 2.30 55 2.38
128 0.917 0.250 0.217- 1 2.29 9 2.29 49 2.29 57 2.29 56 2.29
129 0.750 0.417 0.298- 40 2.29 64 2.29 56 2.29 32 2.29 59 2.29 57 2.29
130 0.917 0.583 0.703- 58 2.16 71 2.29 63 2.29 23 2.29 15 2.29 60 2.32
131 0.750 0.417 0.460- 38 2.29 62 2.29 54 2.29 30 2.29 59 2.29 61 2.29
132 0.917 0.583 0.540- 13 2.29 21 2.29 61 2.29 69 2.29 60 2.29 62 2.29
133 0.750 0.417 0.621- 63 2.27 60 2.29 36 2.29 28 2.29 52 2.29 61 2.29
134 0.917 0.583 0.379- 11 2.29 19 2.29 59 2.29 67 2.29 64 2.29 62 2.29
135 0.750 0.417 0.786- 50 2.29 26 2.30 58 2.30 34 2.30 63 2.38
136 0.917 0.583 0.217- 9 2.29 17 2.29 57 2.29 65 2.29 64 2.29
137 0.750 0.750 0.298- 40 2.29 48 2.29 64 2.29 72 2.29 67 2.29 65 2.29
138 0.917 0.917 0.703- 66 2.16 55 2.29 23 2.29 7 2.29 71 2.29 68 2.32
139 0.750 0.750 0.460- 38 2.29 46 2.29 62 2.29 70 2.29 67 2.29 69 2.29
140 0.917 0.917 0.540- 5 2.29 21 2.29 53 2.29 69 2.29 68 2.29 70 2.29
141 0.750 0.750 0.621- 71 2.27 44 2.29 60 2.29 68 2.29 36 2.29 69 2.29
142 0.917 0.917 0.379- 3 2.29 19 2.29 51 2.29 67 2.29 70 2.29 72 2.29
143 0.750 0.750 0.786- 66 2.29 58 2.30 42 2.30 34 2.30 71 2.38
144 0.917 0.917 0.217- 1 2.29 17 2.29 49 2.29 65 2.29 72 2.29
145 0.574 0.575 0.961-
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7103400000
C/A-ratio = 2.9154488926
Lattice vectors:
A1 = ( 9.7103400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7103400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.3100000000)
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 : 2669.3698
direct lattice vectors reciprocal lattice vectors
9.710340000 0.000000000 0.000000000 0.102983006 0.000000000 0.000000000
0.000000000 9.710340000 0.000000000 0.000000000 0.102983006 0.000000000
0.000000000 0.000000000 28.310000000 0.000000000 0.000000000 0.035323207
length of vectors
9.710340000 9.710340000 28.310000000 0.102983006 0.102983006 0.035323207
position of ions in fractional coordinates (direct lattice)
0.083333330 0.083333330 0.217039030
0.249998950 0.249994460 0.779517970
0.083333330 0.083333330 0.378731010
0.250000000 0.250000000 0.621268990
0.083333330 0.083333330 0.540423000
0.250000000 0.250000000 0.459577000
0.083330660 0.083331100 0.701582070
0.250000000 0.250000000 0.297885020
0.083333330 0.416666670 0.217039030
0.250004010 0.583338260 0.779550810
0.083333330 0.416666670 0.378731010
0.250000000 0.583333330 0.621268990
0.083333330 0.416666670 0.540423000
0.250000000 0.583333330 0.459577000
0.083332610 0.416675100 0.701586120
0.250000000 0.583333330 0.297885020
0.083333330 0.750000000 0.217039030
0.249997240 0.916660090 0.779519800
0.083333330 0.750000000 0.378731010
0.250000000 0.916666670 0.621268990
0.083333330 0.750000000 0.540423000
0.250000000 0.916666670 0.459577000
0.083332850 0.749987640 0.701584070
0.250000000 0.916666670 0.297885020
0.416666670 0.083333330 0.217039030
0.583328560 0.249996160 0.779551000
0.416666670 0.083333330 0.378731010
0.583333330 0.250000000 0.621268990
0.416666670 0.083333330 0.540423000
0.583333330 0.250000000 0.459577000
0.416677470 0.083333260 0.701584550
0.583333330 0.250000000 0.297885020
0.416666670 0.416666670 0.217039030
0.583296970 0.583340280 0.779868650
0.416666670 0.416666670 0.378731010
0.583333330 0.583333330 0.621268990
0.416666670 0.416666670 0.540423000
0.583333330 0.583333330 0.459577000
0.416721310 0.416719520 0.701597640
0.583333330 0.583333330 0.297885020
0.416666670 0.750000000 0.217039030
0.583330880 0.916667140 0.779545060
0.416666670 0.750000000 0.378731010
0.583333330 0.916666670 0.621268990
0.416666670 0.750000000 0.540423000
0.583333330 0.916666670 0.459577000
0.416720990 0.749944510 0.701595760
0.583333330 0.916666670 0.297885020
0.750000000 0.083333330 0.217039030
0.916668220 0.249988950 0.779520380
0.750000000 0.083333330 0.378731010
0.916666670 0.250000000 0.621268990
0.750000000 0.083333330 0.540423000
0.916666670 0.250000000 0.459577000
0.749989570 0.083333600 0.701585480
0.916666670 0.250000000 0.297885020
0.750000000 0.416666670 0.217039030
0.916673450 0.583339520 0.779546430
0.750000000 0.416666670 0.378731010
0.916666670 0.583333330 0.621268990
0.750000000 0.416666670 0.540423000
0.916666670 0.583333330 0.459577000
0.749944760 0.416720210 0.701600240
0.916666670 0.583333330 0.297885020
0.750000000 0.750000000 0.217039030
0.916667070 0.916663610 0.779523020
0.750000000 0.750000000 0.378731010
0.916666670 0.916666670 0.621268990
0.750000000 0.750000000 0.540423000
0.916666670 0.916666670 0.459577000
0.749944870 0.749943480 0.701597600
0.916666670 0.916666670 0.297885020
0.083333330 0.083333330 0.297885020
0.250025280 0.250024930 0.703291810
0.083333330 0.083333330 0.459577000
0.250000000 0.250000000 0.540423000
0.083333330 0.083333330 0.621268990
0.250000000 0.250000000 0.378731010
0.083329210 0.083331220 0.785760680
0.250000000 0.250000000 0.217039030
0.083333330 0.416666670 0.297885020
0.250021670 0.583331380 0.703323740
0.083333330 0.416666670 0.459577000
0.250000000 0.583333330 0.540423000
0.083333330 0.416666670 0.621268990
0.250000000 0.583333330 0.378731010
0.083333020 0.416657090 0.785772040
0.250000000 0.583333330 0.217039030
0.083333330 0.750000000 0.297885020
0.250024650 0.916639730 0.703292850
0.083333330 0.750000000 0.459577000
0.250000000 0.916666670 0.540423000
0.083333330 0.750000000 0.621268990
0.250000000 0.916666670 0.378731010
0.083332940 0.750007420 0.785761260
0.250000000 0.916666670 0.217039030
0.416666670 0.083333330 0.297885020
0.583331700 0.250019830 0.703321930
0.416666670 0.083333330 0.459577000
0.583333330 0.250000000 0.540423000
0.416666670 0.083333330 0.621268990
0.583333330 0.250000000 0.378731010
0.416657630 0.083330810 0.785765010
0.583333330 0.250000000 0.217039030
0.416666670 0.416666670 0.297885020
0.583328710 0.583333500 0.703468880
0.416666670 0.416666670 0.459577000
0.583333330 0.583333330 0.540423000
0.416666670 0.416666670 0.621268990
0.583333330 0.583333330 0.378731010
0.416585700 0.416577680 0.785714320
0.583333330 0.583333330 0.217039030
0.416666670 0.750000000 0.297885020
0.583332420 0.916643100 0.703320330
0.416666670 0.750000000 0.459577000
0.583333330 0.916666670 0.540423000
0.416666670 0.750000000 0.621268990
0.583333330 0.916666670 0.378731010
0.416583280 0.750089150 0.785702280
0.583333330 0.916666670 0.217039030
0.750000000 0.083333330 0.297885020
0.916640880 0.250023420 0.703293110
0.750000000 0.083333330 0.459577000
0.916666670 0.250000000 0.540423000
0.750000000 0.083333330 0.621268990
0.916666670 0.250000000 0.378731010
0.750008350 0.083330860 0.785765950
0.916666670 0.250000000 0.217039030
0.750000000 0.416666670 0.297885020
0.916644780 0.583332490 0.703319930
0.750000000 0.416666670 0.459577000
0.916666670 0.583333330 0.540423000
0.750000000 0.416666670 0.621268990
0.916666670 0.583333330 0.378731010
0.750060500 0.416607940 0.785742150
0.916666670 0.583333330 0.217039030
0.750000000 0.750000000 0.297885020
0.916640480 0.916639970 0.703294990
0.750000000 0.750000000 0.459577000
0.916666670 0.916666670 0.540423000
0.750000000 0.750000000 0.621268990
0.916666670 0.916666670 0.378731010
0.750061960 0.750057930 0.785722880
0.916666670 0.916666670 0.217039030
0.573915470 0.574879130 0.961240270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
----------------------------------------------------------------------------------------
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 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051492 0.000000 0.000000 1.000000
0.000000 0.051492 0.000000 1.000000
0.051492 0.051492 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 744
number of dos NEDOS = 301 number of ions NIONS = 145
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 322560
max r-space proj IRMAX = 2317 max aug-charges IRDMAX= 5595
dimension x,y,z NGX = 48 NGY = 48 NGZ = 140
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 280
support grid NGXF= 96 NGYF= 96 NGZF= 280
ions per type = 72 72 1
NGX,Y,Z is equivalent to a cutoff of 8.22, 8.22, 8.22 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.44, 16.44, 16.44 a.u.
SYSTEM = Sn on ZrN (VASP-2)
POSCAR = Sn on ZrN (VASP-2)
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 = 400.0 eV 29.40 Ry 5.42 a.u. 15.84 15.84 46.17*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.215E-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 = 91.22 14.00118.71
Ionic Valenz
ZVAL = 12.00 5.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.75 1.41
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1238.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.34E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.41 124.23
Fermi-wavevector in a.u.,A,eV,Ry = 1.267201 2.394662 21.848209 1.605798
Thomas-Fermi vector in A = 2.400361
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
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 125
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 : 400.00
volume of cell : 2669.37
direct lattice vectors reciprocal lattice vectors
9.710340000 0.000000000 0.000000000 0.102983006 0.000000000 0.000000000
0.000000000 9.710340000 0.000000000 0.000000000 0.102983006 0.000000000
0.000000000 0.000000000 28.310000000 0.000000000 0.000000000 0.035323207
length of vectors
9.710340000 9.710340000 28.310000000 0.102983006 0.102983006 0.035323207
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05149150 0.00000000 0.00000000 0.250
0.00000000 0.05149150 0.00000000 0.250
0.05149150 0.05149150 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08333333 0.08333333 0.21703903
0.24999895 0.24999446 0.77951797
0.08333333 0.08333333 0.37873101
0.25000000 0.25000000 0.62126899
0.08333333 0.08333333 0.54042300
0.25000000 0.25000000 0.45957700
0.08333066 0.08333110 0.70158207
0.25000000 0.25000000 0.29788502
0.08333333 0.41666667 0.21703903
0.25000401 0.58333826 0.77955081
0.08333333 0.41666667 0.37873101
0.25000000 0.58333333 0.62126899
0.08333333 0.41666667 0.54042300
0.25000000 0.58333333 0.45957700
0.08333261 0.41667510 0.70158612
0.25000000 0.58333333 0.29788502
0.08333333 0.75000000 0.21703903
0.24999724 0.91666009 0.77951980
0.08333333 0.75000000 0.37873101
0.25000000 0.91666667 0.62126899
0.08333333 0.75000000 0.54042300
0.25000000 0.91666667 0.45957700
0.08333285 0.74998764 0.70158407
0.25000000 0.91666667 0.29788502
0.41666667 0.08333333 0.21703903
0.58332856 0.24999616 0.77955100
0.41666667 0.08333333 0.37873101
0.58333333 0.25000000 0.62126899
0.41666667 0.08333333 0.54042300
0.58333333 0.25000000 0.45957700
0.41667747 0.08333326 0.70158455
0.58333333 0.25000000 0.29788502
0.41666667 0.41666667 0.21703903
0.58329697 0.58334028 0.77986865
0.41666667 0.41666667 0.37873101
0.58333333 0.58333333 0.62126899
0.41666667 0.41666667 0.54042300
0.58333333 0.58333333 0.45957700
0.41672131 0.41671952 0.70159764
0.58333333 0.58333333 0.29788502
0.41666667 0.75000000 0.21703903
0.58333088 0.91666714 0.77954506
0.41666667 0.75000000 0.37873101
0.58333333 0.91666667 0.62126899
0.41666667 0.75000000 0.54042300
0.58333333 0.91666667 0.45957700
0.41672099 0.74994451 0.70159576
0.58333333 0.91666667 0.29788502
0.75000000 0.08333333 0.21703903
0.91666822 0.24998895 0.77952038
0.75000000 0.08333333 0.37873101
0.91666667 0.25000000 0.62126899
0.75000000 0.08333333 0.54042300
0.91666667 0.25000000 0.45957700
0.74998957 0.08333360 0.70158548
0.91666667 0.25000000 0.29788502
0.75000000 0.41666667 0.21703903
0.91667345 0.58333952 0.77954643
0.75000000 0.41666667 0.37873101
0.91666667 0.58333333 0.62126899
0.75000000 0.41666667 0.54042300
0.91666667 0.58333333 0.45957700
0.74994476 0.41672021 0.70160024
0.91666667 0.58333333 0.29788502
0.75000000 0.75000000 0.21703903
0.91666707 0.91666361 0.77952302
0.75000000 0.75000000 0.37873101
0.91666667 0.91666667 0.62126899
0.75000000 0.75000000 0.54042300
0.91666667 0.91666667 0.45957700
0.74994487 0.74994348 0.70159760
0.91666667 0.91666667 0.29788502
0.08333333 0.08333333 0.29788502
0.25002528 0.25002493 0.70329181
0.08333333 0.08333333 0.45957700
0.25000000 0.25000000 0.54042300
0.08333333 0.08333333 0.62126899
0.25000000 0.25000000 0.37873101
0.08332921 0.08333122 0.78576068
0.25000000 0.25000000 0.21703903
0.08333333 0.41666667 0.29788502
0.25002167 0.58333138 0.70332374
0.08333333 0.41666667 0.45957700
0.25000000 0.58333333 0.54042300
0.08333333 0.41666667 0.62126899
0.25000000 0.58333333 0.37873101
0.08333302 0.41665709 0.78577204
0.25000000 0.58333333 0.21703903
0.08333333 0.75000000 0.29788502
0.25002465 0.91663973 0.70329285
0.08333333 0.75000000 0.45957700
0.25000000 0.91666667 0.54042300
0.08333333 0.75000000 0.62126899
0.25000000 0.91666667 0.37873101
0.08333294 0.75000742 0.78576126
0.25000000 0.91666667 0.21703903
0.41666667 0.08333333 0.29788502
0.58333170 0.25001983 0.70332193
0.41666667 0.08333333 0.45957700
0.58333333 0.25000000 0.54042300
0.41666667 0.08333333 0.62126899
0.58333333 0.25000000 0.37873101
0.41665763 0.08333081 0.78576501
0.58333333 0.25000000 0.21703903
0.41666667 0.41666667 0.29788502
0.58332871 0.58333350 0.70346888
0.41666667 0.41666667 0.45957700
0.58333333 0.58333333 0.54042300
0.41666667 0.41666667 0.62126899
0.58333333 0.58333333 0.37873101
0.41658570 0.41657768 0.78571432
0.58333333 0.58333333 0.21703903
0.41666667 0.75000000 0.29788502
0.58333242 0.91664310 0.70332033
0.41666667 0.75000000 0.45957700
0.58333333 0.91666667 0.54042300
0.41666667 0.75000000 0.62126899
0.58333333 0.91666667 0.37873101
0.41658328 0.75008915 0.78570228
0.58333333 0.91666667 0.21703903
0.75000000 0.08333333 0.29788502
0.91664088 0.25002342 0.70329311
0.75000000 0.08333333 0.45957700
0.91666667 0.25000000 0.54042300
0.75000000 0.08333333 0.62126899
0.91666667 0.25000000 0.37873101
0.75000835 0.08333086 0.78576595
0.91666667 0.25000000 0.21703903
0.75000000 0.41666667 0.29788502
0.91664478 0.58333249 0.70331993
0.75000000 0.41666667 0.45957700
0.91666667 0.58333333 0.54042300
0.75000000 0.41666667 0.62126899
0.91666667 0.58333333 0.37873101
0.75006050 0.41660794 0.78574215
0.91666667 0.58333333 0.21703903
0.75000000 0.75000000 0.29788502
0.91664048 0.91663997 0.70329499
0.75000000 0.75000000 0.45957700
0.91666667 0.91666667 0.54042300
0.75000000 0.75000000 0.62126899
0.91666667 0.91666667 0.37873101
0.75006196 0.75005793 0.78572288
0.91666667 0.91666667 0.21703903
0.57391547 0.57487913 0.96124027
position of ions in cartesian coordinates (Angst):
0.80919497 0.80919497 6.14437494
2.42757480 2.42753120 22.06815373
0.80919497 0.80919497 10.72187489
2.42758500 2.42758500 17.58812511
0.80919497 0.80919497 15.29937513
2.42758500 2.42758500 13.01062487
0.80916904 0.80917331 19.86178840
2.42758500 2.42758500 8.43312492
0.80919497 4.04597503 6.14437494
2.42762394 5.66441284 22.06908343
0.80919497 4.04597503 10.72187489
2.42758500 5.66436497 17.58812511
0.80919497 4.04597503 15.29937513
2.42758500 5.66436497 13.01062487
0.80918798 4.04605689 19.86190306
2.42758500 5.66436497 8.43312492
0.80919497 7.28275500 6.14437494
2.42755820 8.90108114 22.06820554
0.80919497 7.28275500 10.72187489
2.42758500 8.90114503 17.58812511
0.80919497 7.28275500 15.29937513
2.42758500 8.90114503 13.01062487
0.80919031 7.28263498 19.86184502
2.42758500 8.90114503 8.43312492
4.04597503 0.80919497 6.14437494
5.66431865 2.42754771 22.06908881
4.04597503 0.80919497 10.72187489
5.66436497 2.42758500 17.58812511
4.04597503 0.80919497 15.29937513
5.66436497 2.42758500 13.01062487
4.04607990 0.80919429 19.86185861
5.66436497 2.42758500 8.43312492
4.04597503 4.04597503 6.14437494
5.66401190 5.66443245 22.07808148
4.04597503 4.04597503 10.72187489
5.66436497 5.66436497 17.58812511
4.04597503 4.04597503 15.29937513
5.66436497 5.66436497 13.01062487
4.04650561 4.04648822 19.86222919
5.66436497 5.66436497 8.43312492
4.04597503 7.28275500 6.14437494
5.66434118 8.90114960 22.06892065
4.04597503 7.28275500 10.72187489
5.66436497 8.90114503 17.58812511
4.04597503 7.28275500 15.29937513
5.66436497 8.90114503 13.01062487
4.04650250 7.28221617 19.86217597
5.66436497 8.90114503 8.43312492
7.28275500 0.80919497 6.14437494
8.90116008 2.42747770 22.06822196
7.28275500 0.80919497 10.72187489
8.90114503 2.42758500 17.58812511
7.28275500 0.80919497 15.29937513
8.90114503 2.42758500 13.01062487
7.28265372 0.80919759 19.86188494
8.90114503 2.42758500 8.43312492
7.28275500 4.04597503 6.14437494
8.90121087 5.66442507 22.06895943
7.28275500 4.04597503 10.72187489
8.90114503 5.66436497 17.58812511
7.28275500 4.04597503 15.29937513
8.90114503 5.66436497 13.01062487
7.28221860 4.04649492 19.86230279
8.90114503 5.66436497 8.43312492
7.28275500 7.28275500 6.14437494
8.90114892 8.90111532 22.06829670
7.28275500 7.28275500 10.72187489
8.90114503 8.90114503 17.58812511
7.28275500 7.28275500 15.29937513
8.90114503 8.90114503 13.01062487
7.28221967 7.28220617 19.86222806
8.90114503 8.90114503 8.43312492
0.80919497 0.80919497 8.43312492
2.42783048 2.42782708 19.91019114
0.80919497 0.80919497 13.01062487
2.42758500 2.42758500 15.29937513
0.80919497 0.80919497 17.58812511
2.42758500 2.42758500 10.72187489
0.80915496 0.80917448 22.24488485
2.42758500 2.42758500 6.14437494
0.80919497 4.04597503 8.43312492
2.42779542 5.66434603 19.91109508
0.80919497 4.04597503 13.01062487
2.42758500 5.66436497 15.29937513
0.80919497 4.04597503 17.58812511
2.42758500 5.66436497 10.72187489
0.80919196 4.04588201 22.24520645
2.42758500 5.66436497 6.14437494
0.80919497 7.28275500 8.43312492
2.42782436 8.90088344 19.91022058
0.80919497 7.28275500 13.01062487
2.42758500 8.90114503 15.29937513
0.80919497 7.28275500 17.58812511
2.42758500 8.90114503 10.72187489
0.80919118 7.28282705 22.24490127
2.42758500 8.90114503 6.14437494
4.04597503 0.80919497 8.43312492
5.66434914 2.42777756 19.91104384
4.04597503 0.80919497 13.01062487
5.66436497 2.42758500 15.29937513
4.04597503 0.80919497 17.58812511
5.66436497 2.42758500 10.72187489
4.04588725 0.80917050 22.24500743
5.66436497 2.42758500 6.14437494
4.04597503 4.04597503 8.43312492
5.66432011 5.66436662 19.91520399
4.04597503 4.04597503 13.01062487
5.66436497 5.66436497 15.29937513
4.04597503 4.04597503 17.58812511
5.66436497 5.66436497 10.72187489
4.04518879 4.04511091 22.24357240
5.66436497 5.66436497 6.14437494
4.04597503 7.28275500 8.43312492
5.66435613 8.90091616 19.91099854
4.04597503 7.28275500 13.01062487
5.66436497 8.90114503 15.29937513
4.04597503 7.28275500 17.58812511
5.66436497 8.90114503 10.72187489
4.04516529 7.28362068 22.24323155
5.66436497 8.90114503 6.14437494
7.28275500 0.80919497 8.43312492
8.90089460 2.42781242 19.91022794
7.28275500 0.80919497 13.01062487
8.90114503 2.42758500 15.29937513
7.28275500 0.80919497 17.58812511
8.90114503 2.42758500 10.72187489
7.28283608 0.80917098 22.24503404
8.90114503 2.42758500 6.14437494
7.28275500 4.04597503 8.43312492
8.90093247 5.66435681 19.91098722
7.28275500 4.04597503 13.01062487
8.90114503 5.66436497 15.29937513
7.28275500 4.04597503 17.58812511
8.90114503 5.66436497 10.72187489
7.28334248 4.04540474 22.24436027
8.90114503 5.66436497 6.14437494
7.28275500 7.28275500 8.43312492
8.90089072 8.90088577 19.91028117
7.28275500 7.28275500 13.01062487
8.90114503 8.90114503 15.29937513
7.28275500 7.28275500 17.58812511
8.90114503 8.90114503 10.72187489
7.28335665 7.28331752 22.24381473
8.90114503 8.90114503 6.14437494
5.57291434 5.58227181 27.21271204
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 48453
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 48480
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 48480
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 48644
maximum and minimum number of plane-waves per node : 48644 48453
maximum number of plane-waves: 48644
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 46
IXMIN= -16 IYMIN= -16 IZMIN= -46
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 192 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 751207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 39843. kBytes
fftplans : 23081. kBytes
grid : 54448. kBytes
one-center: 2255. kBytes
wavefun : 601580. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 93
(NGX = 96 NGY = 96 NGZ =280)
gives a total of 89373 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1238.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2205
Maximum index for augmentation-charges 1307 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.128
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0266: real time 0.0266
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2611: real time 0.2619
SETDIJ: cpu time 0.0477: real time 0.0477
EDDAV: cpu time 28.7004: real time 28.7474
DOS: cpu time 0.0019: real time 0.0018
--------------------------------------------
LOOP: cpu time 29.0129: real time 29.0607
eigenvalue-minimisations : 6016
total energy-change (2. order) : 0.1305862E+05 (-0.5706740E+05)
number of electron 1238.0000000 magnetization
augmentation part 1238.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 312893.72983151
-Hartree energ DENC = -422111.43644054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5121.16698255
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = 0.00549349
eigenvalues EBANDS = -1940.21416064
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13058.61681205 eV
energy without entropy = 13058.61131856 energy(sigma->0) = 13058.61498088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 31.4840: real time 31.5297
DOS: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 31.4864: real time 31.5322
eigenvalue-minimisations : 6952
total energy-change (2. order) :-0.1318743E+05 (-0.1271116E+05)
number of electron 1238.0000000 magnetization
augmentation part 1238.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 312893.72983151
-Hartree energ DENC = -422111.43644054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5121.16698255
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = -0.04675657
eigenvalues EBANDS = -15127.59391795
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.81519532 eV
energy without entropy = -128.76843875 energy(sigma->0) = -128.79960980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 34.6560: real time 34.7017
DOS: cpu time 0.0019: real time 0.0019
--------------------------------------------
LOOP: cpu time 34.6583: real time 34.7039
eigenvalue-minimisations : 7976
total energy-change (2. order) :-0.1404001E+04 (-0.1381925E+04)
number of electron 1238.0000000 magnetization
augmentation part 1238.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 312893.72983151
-Hartree energ DENC = -422111.43644054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5121.16698255
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = -0.12239887
eigenvalues EBANDS = -16531.51896141
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1532.81588109 eV
energy without entropy = -1532.69348221 energy(sigma->0) = -1532.77508146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 42.4189: real time 42.4668
DOS: cpu time 0.0019: real time 0.0019
--------------------------------------------
LOOP: cpu time 42.4212: real time 42.4691
eigenvalue-minimisations : 10488
total energy-change (2. order) :-0.1650229E+03 (-0.1644192E+03)
number of electron 1238.0000000 magnetization
augmentation part 1238.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4453.91938278
Ewald energy TEWEN = 312893.72983151
-Hartree energ DENC = -422111.43644054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5121.16698255
PAW double counting = 88616.18005227 -87373.47423231
entropy T*S EENTRO = -0.12720254
eigenvalues EBANDS = -16696.53706413
atomic energy EATOM = 113398.73990294
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1697.83878747 eV
energy without entropy = -1697.71158493 energy(sigma->0) = -1697.79638663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------