vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.08.24 12:51:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
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 Ge_d 03Jul2007
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
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 Al 04Jan2001
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 C 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 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] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] 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)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] 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)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE Ge_d 03Jul2007 :
energy of atom 2 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.354 0.015 0.335- 99 1.74 80 1.76 4 2.38 40 2.38 119 2.63
2 0.041 0.952 0.335- 76 1.59 97 1.70 4 2.38 24 2.38
3 0.916 0.827 0.252- 7 2.36 24 2.36 31 2.38 63 2.38
4 0.197 0.983 0.294- 12 2.36 29 2.36 1 2.38 2 2.38
5 0.666 0.577 0.252- 10 2.36 25 2.36 8 2.38 64 2.38
6 0.979 0.640 0.252- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.947 0.733 0.294- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.608 0.210- 5 2.38 6 2.38
9 0.729 0.390 0.252- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.697 0.483 0.294- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.291 0.202 0.335- 83 1.63 98 1.83 28 2.38 38 2.38
12 0.166 0.077 0.252- 4 2.36 28 2.36 23 2.38 14 2.38
13 0.479 0.140 0.252- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.322 0.108 0.210- 12 2.38 13 2.38
15 0.854 0.015 0.252- 24 2.36 62 2.36 42 2.38 23 2.38
16 0.385 0.921 0.210- 29 2.38 39 2.38
17 0.604 0.765 0.252- 25 2.36 46 2.36 48 2.38 63 2.38
18 0.010 0.546 0.294- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.322 0.608 0.294- 44 2.36 52 2.36 49 2.38 47 2.38
20 0.104 0.265 0.252- 21 2.36 28 2.36 27 2.38 22 2.38
21 0.072 0.358 0.294- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.947 0.233 0.210- 20 2.38 57 2.38
23 0.010 0.046 0.210- 12 2.38 15 2.38
24 0.885 0.921 0.294- 3 2.36 15 2.36 2 2.38 41 2.38
25 0.635 0.671 0.294- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.385 0.421 0.294- 35 2.36 52 2.36 34 2.38 53 2.38
27 0.260 0.296 0.210- 20 2.38 35 2.38
28 0.135 0.171 0.294- 12 2.36 20 2.36 11 2.38 59 2.38
29 0.229 0.890 0.252- 4 2.36 45 2.36 31 2.38 16 2.38
30 0.104 0.765 0.335- 94 1.88 92 2.25 7 2.38 45 2.38
31 0.072 0.858 0.210- 3 2.38 29 2.38
32 0.791 0.702 0.335- 73 2.07 25 2.38 7 2.38
33 0.854 0.515 0.335- 71 1.87 73 2.14 10 2.38 18 2.38
34 0.541 0.452 0.335- 87 1.92 26 2.38 10 2.38 111 2.42
35 0.416 0.327 0.252- 26 2.36 38 2.36 37 2.38 27 2.38
36 0.604 0.265 0.335- 85 1.89 84 1.94 38 2.38 58 2.38 110 2.78
37 0.572 0.358 0.210- 9 2.38 35 2.38
38 0.447 0.233 0.294- 13 2.36 35 2.36 11 2.38 36 2.38
39 0.541 0.952 0.252- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.510 0.046 0.294- 13 2.36 39 2.36 1 2.38 60 2.38
41 0.729 0.890 0.335- 82 1.96 46 2.38 24 2.38
42 0.697 0.983 0.210- 15 2.38 39 2.38
43 0.416 0.827 0.335- 96 2.08 77 2.19 45 2.38 46 2.38
44 0.291 0.702 0.252- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.260 0.796 0.294- 29 2.36 44 2.36 43 2.38 30 2.38
46 0.572 0.858 0.294- 17 2.36 39 2.36 41 2.38 43 2.38
47 0.479 0.640 0.335- 77 1.97 87 2.04 79 2.15 25 2.38 19 2.38 106 2.87
48 0.447 0.733 0.210- 17 2.38 44 2.38
49 0.166 0.577 0.335- 91 1.86 92 1.97 18 2.38 19 2.38
50 0.135 0.671 0.210- 6 2.38 44 2.38
51 0.041 0.452 0.252- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.354 0.515 0.252- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.229 0.390 0.335- 90 1.88 26 2.38 21 2.38
54 0.197 0.483 0.210- 51 2.38 52 2.38
55 0.916 0.327 0.335- 68 1.88 72 1.98 21 2.38 58 2.38
56 0.885 0.421 0.210- 9 2.38 51 2.38
57 0.791 0.202 0.252- 58 2.36 62 2.36 61 2.38 22 2.38
58 0.760 0.296 0.294- 9 2.36 57 2.36 55 2.38 36 2.38
59 0.979 0.140 0.335- 69 1.96 68 2.11 28 2.38 62 2.38 102 2.67
60 0.666 0.077 0.335- 81 1.99 82 2.13 67 2.13 62 2.38 40 2.38 108 2.82 109 2.84
61 0.635 0.171 0.210- 13 2.38 57 2.38
62 0.822 0.108 0.294- 15 2.36 57 2.36 59 2.38 60 2.38
63 0.760 0.796 0.210- 3 2.38 17 2.38
64 0.510 0.546 0.210- 5 2.38 52 2.38
65 0.845 0.881 0.423- 105 1.74 107 1.75 125 2.05
66 0.892 0.020 0.442- 105 1.68 122 1.68
67 0.755 0.140 0.381- 102 1.75 109 1.79 60 2.13
68 0.931 0.236 0.350- 102 1.77 55 1.88 59 2.11
69 0.975 0.139 0.395- 102 1.80 122 1.82 59 1.96
70 0.744 0.393 0.380- 103 1.72 111 1.73
71 0.914 0.500 0.386- 103 1.80 124 1.85 33 1.87
72 0.945 0.361 0.392- 123 1.81 103 1.82 55 1.98
73 0.776 0.600 0.355- 113 1.83 32 2.07 33 2.14
74 0.883 0.758 0.410- 107 1.81 125 1.85 104 1.86
75 0.993 0.642 0.402- 124 1.71 104 1.77
76 0.004 0.889 0.365- 2 1.59 125 1.76
77 0.444 0.726 0.359- 106 1.87 47 1.97 117 1.98 43 2.19
78 0.671 0.801 0.385- 106 1.78 107 1.81
79 0.586 0.654 0.387- 106 1.77 113 1.77 47 2.15
80 0.414 0.962 0.370- 1 1.76 108 1.88 119 1.90
81 0.571 0.067 0.385- 108 1.78 109 1.78 60 1.99
82 0.672 0.973 0.354- 108 1.81 41 1.96 60 2.13
83 0.395 0.193 0.364- 11 1.63 110 1.82
84 0.540 0.325 0.372- 110 1.85 111 1.87 36 1.94
85 0.595 0.214 0.385- 109 1.79 36 1.89 110 1.99
86 0.405 0.472 0.425- 112 1.81 114 1.88 115 1.92
87 0.532 0.548 0.347- 113 1.82 34 1.92 47 2.04
88 0.634 0.504 0.414- 113 1.78 112 1.81 111 1.99
89 0.115 0.287 0.413- 123 1.69 121 1.72
90 0.239 0.427 0.388- 114 1.87 53 1.88 115 1.96
91 0.153 0.543 0.389- 49 1.86 124 1.88 115 1.93
92 0.193 0.676 0.351- 117 1.84 49 1.97 30 2.25
93 0.353 0.614 0.406- 116 1.88 115 1.88 117 1.99
94 0.102 0.792 0.390- 118 1.87 30 1.88 125 1.98
95 0.216 0.923 0.404- 119 1.70 118 1.73
96 0.322 0.798 0.387- 118 1.82 117 1.88 43 2.08
97 0.059 0.033 0.356- 2 1.70 120 1.77
98 0.201 0.175 0.378- 120 1.81 11 1.83 121 1.87
99 0.294 0.052 0.376- 1 1.74 120 1.84 119 1.89
100 0.339 0.300 0.407- 114 1.81 121 1.84 110 1.93
101 0.572 0.595 0.628- 160 0.97 128 1.44
102 0.873 0.195 0.395- 67 1.75 68 1.77 69 1.80 129 1.96 59 2.67
103 0.855 0.419 0.411- 70 1.72 71 1.80 72 1.82 130 1.97
104 0.919 0.683 0.438- 75 1.77 74 1.86 139 2.00 131 2.02
105 0.857 0.940 0.463- 66 1.68 65 1.74 132 1.96
106 0.556 0.739 0.398- 79 1.77 78 1.78 77 1.87 133 1.94 47 2.87
107 0.767 0.798 0.426- 65 1.75 78 1.81 74 1.81 134 1.98 125 2.73
108 0.559 0.975 0.389- 81 1.78 82 1.81 80 1.88 135 1.94 60 2.82
109 0.635 0.142 0.411- 81 1.78 85 1.79 67 1.79 136 1.97 60 2.84
110 0.464 0.253 0.402- 83 1.82 84 1.85 100 1.93 137 1.98 85 1.99 36 2.78
111 0.617 0.406 0.396- 70 1.73 84 1.87 88 1.99 138 2.10 34 2.42 112 2.70
112 0.532 0.482 0.453- 88 1.81 86 1.81 126 1.97 138 2.14 111 2.70
113 0.645 0.578 0.381- 79 1.77 88 1.78 87 1.82 73 1.83
114 0.319 0.384 0.426- 100 1.81 90 1.87 86 1.88 140 2.00 115 2.80
115 0.288 0.520 0.410- 93 1.88 86 1.92 91 1.93 90 1.96 141 2.11 116 2.66 114 2.80
116 0.316 0.629 0.460- 93 1.88 142 1.99 143 2.01 141 2.10 115 2.66 117 2.77
117 0.303 0.700 0.388- 92 1.84 96 1.88 77 1.98 93 1.99 143 2.15 116 2.77
118 0.225 0.838 0.417- 95 1.73 96 1.82 94 1.87 144 2.02
119 0.325 0.985 0.414- 95 1.70 99 1.89 80 1.90 145 1.96 1 2.63
120 0.164 0.082 0.385- 97 1.77 98 1.81 99 1.84 146 2.01
121 0.217 0.238 0.421- 89 1.72 100 1.84 98 1.87 147 1.97
122 0.983 0.093 0.443- 66 1.68 69 1.82 148 1.98 146 2.18
123 0.010 0.321 0.433- 89 1.69 72 1.81 149 1.98
124 0.022 0.560 0.412- 75 1.71 71 1.85 91 1.88 150 1.98
125 0.983 0.839 0.411- 76 1.76 74 1.85 94 1.98 151 2.01 65 2.05 107 2.73
126 0.536 0.504 0.512- 154 1.10 152 1.10 153 1.10 112 1.97
127 0.658 0.616 0.695- 155 1.10 157 1.10 156 1.10 128 1.52
128 0.558 0.619 0.669- 159 1.10 158 1.11 101 1.44 127 1.52
129 0.839 0.247 0.443- 161 1.10 163 1.10 162 1.10 102 1.96
130 0.820 0.419 0.469- 164 1.09 166 1.10 165 1.10 103 1.97
131 0.992 0.715 0.491- 167 1.10 169 1.10 168 1.10 104 2.02
132 0.810 0.934 0.520- 172 1.10 171 1.10 170 1.10 105 1.96
133 0.492 0.746 0.451- 175 1.09 173 1.10 174 1.10 106 1.94
134 0.721 0.773 0.482- 178 1.09 177 1.10 176 1.10 107 1.98
135 0.573 0.928 0.440- 180 1.10 181 1.10 179 1.10 108 1.94
136 0.650 0.119 0.470- 183 1.10 182 1.10 184 1.10 109 1.97
137 0.477 0.222 0.459- 185 1.10 187 1.10 186 1.10 110 1.98
138 0.568 0.379 0.456- 189 1.09 188 1.10 190 1.11 111 2.10 112 2.14
139 0.780 0.624 0.455- 193 1.10 191 1.10 192 1.11 104 2.00
140 0.300 0.370 0.487- 195 1.09 194 1.09 196 1.10 114 2.00
141 0.251 0.525 0.473- 199 1.10 197 1.10 198 1.11 116 2.10 115 2.11
142 0.347 0.654 0.518- 202 1.10 201 1.10 200 1.10 116 1.99
143 0.209 0.691 0.443- 205 1.09 203 1.11 204 1.11 116 2.01 117 2.15
144 0.274 0.842 0.476- 206 1.10 207 1.10 208 1.10 118 2.02
145 0.379 0.018 0.467- 211 1.10 209 1.10 210 1.10 119 1.96
146 0.138 0.055 0.444- 214 1.10 212 1.10 213 1.10 120 2.01 122 2.18
147 0.225 0.198 0.476- 216 1.09 217 1.09 215 1.10 121 1.97
148 0.964 0.143 0.495- 218 1.10 219 1.10 220 1.11 122 1.98
149 0.026 0.349 0.491- 222 1.10 221 1.10 223 1.10 123 1.98
150 0.010 0.541 0.471- 226 1.09 225 1.10 224 1.10 124 1.98
151 0.029 0.877 0.466- 229 1.09 228 1.10 227 1.11 125 2.01
152 0.620 0.505 0.523- 126 1.10
153 0.508 0.551 0.523- 126 1.10
154 0.486 0.459 0.526- 126 1.10
155 0.680 0.564 0.695- 127 1.10
156 0.643 0.629 0.727- 127 1.10
157 0.728 0.653 0.684- 127 1.10
158 0.538 0.673 0.668- 128 1.11
159 0.487 0.585 0.681- 128 1.10
160 0.635 0.624 0.616- 101 0.97
161 0.876 0.281 0.468- 129 1.10
162 0.770 0.271 0.432- 129 1.10
163 0.806 0.201 0.462- 129 1.10
164 0.888 0.433 0.490- 130 1.09
165 0.768 0.459 0.474- 130 1.10
166 0.775 0.370 0.480- 130 1.10
167 0.067 0.754 0.491- 131 1.10
168 0.933 0.737 0.510- 131 1.10
169 0.011 0.670 0.508- 131 1.10
170 0.860 0.977 0.537- 132 1.10
171 0.725 0.942 0.523- 132 1.10
172 0.819 0.885 0.536- 132 1.10
173 0.404 0.748 0.450- 133 1.10
174 0.506 0.702 0.470- 133 1.10
175 0.525 0.793 0.468- 133 1.09
176 0.797 0.775 0.500- 134 1.10
177 0.677 0.813 0.496- 134 1.10
178 0.673 0.722 0.488- 134 1.09
179 0.607 0.967 0.463- 135 1.10
180 0.499 0.898 0.453- 135 1.10
181 0.631 0.891 0.436- 135 1.10
182 0.668 0.162 0.492- 136 1.10
183 0.576 0.086 0.481- 136 1.10
184 0.716 0.087 0.472- 136 1.10
185 0.427 0.245 0.481- 137 1.10
186 0.451 0.165 0.462- 137 1.10
187 0.560 0.232 0.471- 137 1.10
188 0.608 0.398 0.485- 138 1.10
189 0.491 0.347 0.464- 138 1.09
190 0.620 0.340 0.447- 138 1.11
191 0.771 0.626 0.489- 139 1.10
192 0.704 0.639 0.443- 139 1.11
193 0.780 0.569 0.448- 139 1.10
194 0.325 0.417 0.504- 140 1.09
195 0.218 0.348 0.497- 140 1.09
196 0.352 0.332 0.497- 140 1.10
197 0.193 0.548 0.491- 141 1.10
198 0.202 0.474 0.465- 141 1.11
199 0.315 0.513 0.493- 141 1.10
200 0.266 0.646 0.533- 142 1.10
201 0.398 0.623 0.535- 142 1.10
202 0.380 0.709 0.522- 142 1.10
203 0.146 0.699 0.420- 143 1.11
204 0.157 0.647 0.459- 143 1.11
205 0.216 0.734 0.465- 143 1.09
206 0.354 0.826 0.480- 144 1.10
207 0.282 0.896 0.486- 144 1.10
208 0.221 0.812 0.498- 144 1.10
209 0.407 0.074 0.468- 145 1.10
210 0.310 0.007 0.489- 145 1.10
211 0.443 0.992 0.480- 145 1.10
212 0.106 0.057 0.475- 146 1.10
213 0.134 0.998 0.438- 146 1.10
214 0.223 0.078 0.451- 146 1.10
215 0.249 0.242 0.498- 147 1.10
216 0.146 0.172 0.487- 147 1.09
217 0.283 0.163 0.481- 147 1.09
218 0.990 0.199 0.498- 148 1.10
219 0.877 0.132 0.503- 148 1.10
220 0.006 0.118 0.519- 148 1.11
221 0.078 0.399 0.497- 149 1.10
222 0.951 0.349 0.508- 149 1.10
223 0.068 0.309 0.505- 149 1.10
224 0.058 0.582 0.489- 150 1.10
225 0.926 0.543 0.480- 150 1.10
226 0.030 0.491 0.483- 150 1.09
227 0.027 0.934 0.466- 151 1.11
228 0.970 0.852 0.489- 151 1.10
229 0.108 0.874 0.480- 151 1.09
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4714000000
B/A-ratio = 2.6241640874
C/A-ratio = 1.5611639435
COS(beta) = -0.1565930564
Lattice vectors:
A1 = ( 12.4714000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -32.7270000000)
A3 = ( -3.0488511500, 19.2297039200, 0.0000000000)
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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 : 7848.6326
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
position of ions in fractional coordinates (direct lattice)
0.353609860 0.014569220 0.335389950
0.041109860 0.952069220 0.335389950
0.916109860 0.827069220 0.251843030
0.197359860 0.983319220 0.293616490
0.666109860 0.577069220 0.251843030
0.978609860 0.639569220 0.251843030
0.947359860 0.733319220 0.293616490
0.822359860 0.608319220 0.210069570
0.728609860 0.389569220 0.251843030
0.697359860 0.483319220 0.293616490
0.291109860 0.202069220 0.335389950
0.166109860 0.077069220 0.251843030
0.478609860 0.139569220 0.251843030
0.322359860 0.108319220 0.210069570
0.853609860 0.014569220 0.251843030
0.384859860 0.920819220 0.210069570
0.603609860 0.764569220 0.251843030
0.009859860 0.545819220 0.293616490
0.322359860 0.608319220 0.293616490
0.103609860 0.264569220 0.251843030
0.072359860 0.358319220 0.293616490
0.947359860 0.233319220 0.210069570
0.009859860 0.045819220 0.210069570
0.884859860 0.920819220 0.293616490
0.634859860 0.670819220 0.293616490
0.384859860 0.420819220 0.293616490
0.259859860 0.295819220 0.210069570
0.134859860 0.170819220 0.293616490
0.228609860 0.889569220 0.251843030
0.103609860 0.764569220 0.335389950
0.072359860 0.858319220 0.210069570
0.791109860 0.702069220 0.335389950
0.853609860 0.514569220 0.335389950
0.541109860 0.452069220 0.335389950
0.416109860 0.327069220 0.251843030
0.603609860 0.264569220 0.335389950
0.572359860 0.358319220 0.210069570
0.447359860 0.233319220 0.293616490
0.541109860 0.952069220 0.251843030
0.509859860 0.045819220 0.293616490
0.728609860 0.889569220 0.335389950
0.697359860 0.983319220 0.210069570
0.416109860 0.827069220 0.335389950
0.291109860 0.702069220 0.251843030
0.259859860 0.795819220 0.293616490
0.572359860 0.858319220 0.293616490
0.478609860 0.639569220 0.335389950
0.447359860 0.733319220 0.210069570
0.166109860 0.577069220 0.335389950
0.134859860 0.670819220 0.210069570
0.041109860 0.452069220 0.251843030
0.353609860 0.514569220 0.251843030
0.228609860 0.389569220 0.335389950
0.197359860 0.483319220 0.210069570
0.916109860 0.327069220 0.335389950
0.884859860 0.420819220 0.210069570
0.791109860 0.202069220 0.251843030
0.759859860 0.295819220 0.293616490
0.978609860 0.139569220 0.335389950
0.666109860 0.077069220 0.335389950
0.634859860 0.170819220 0.210069570
0.822359860 0.108319220 0.293616490
0.759859860 0.795819220 0.210069570
0.509859860 0.545819220 0.210069570
0.845238500 0.880767690 0.423185580
0.891694660 0.019589980 0.442065290
0.754549650 0.139738580 0.381426330
0.930954040 0.235766980 0.349836020
0.975292220 0.139251150 0.395153430
0.744097680 0.393289660 0.379766410
0.914180640 0.499679160 0.386431310
0.944934140 0.360900670 0.391988000
0.776250290 0.599701260 0.354886270
0.882838250 0.758345840 0.409698340
0.993266390 0.641797270 0.401771890
0.004473640 0.888821650 0.365397150
0.443593840 0.726188370 0.359282630
0.671234360 0.800582670 0.384534970
0.586173810 0.654305660 0.387240430
0.414245640 0.962280550 0.369731460
0.571087220 0.066740450 0.384574060
0.671816190 0.972742110 0.353930090
0.394685760 0.193022540 0.364149750
0.540247570 0.325103490 0.372225430
0.594977090 0.214001270 0.384772720
0.405182230 0.472450020 0.424716610
0.531632070 0.547589560 0.347161470
0.634243610 0.504487940 0.413902500
0.115496870 0.287376010 0.413236490
0.239347380 0.426667300 0.388468510
0.153094450 0.543324350 0.388668510
0.192975930 0.676125550 0.350571700
0.353433670 0.613540130 0.405923140
0.101604510 0.791766340 0.390356250
0.215810800 0.922964270 0.404146050
0.322338910 0.797893010 0.387074720
0.058861600 0.033141450 0.356095820
0.200729980 0.174781910 0.378385460
0.294150970 0.052479890 0.375829470
0.338640950 0.299783250 0.406693620
0.571537050 0.595348220 0.627868770
0.873311000 0.195209270 0.394811670
0.855022020 0.419283830 0.410554800
0.918866720 0.682508270 0.438005840
0.857487880 0.940404680 0.463059070
0.556156940 0.738644180 0.397762930
0.767488520 0.797780770 0.425556820
0.558668460 0.974659410 0.388519000
0.635010190 0.141822590 0.411432000
0.463547890 0.252599200 0.402059030
0.616591720 0.405607900 0.395777930
0.531796540 0.481988330 0.452661800
0.645400760 0.577845040 0.380845050
0.319210370 0.383868220 0.426471420
0.287531010 0.520278590 0.409917760
0.315873810 0.629206320 0.460246220
0.302784380 0.700401970 0.387723320
0.225045440 0.837759670 0.416728250
0.325272470 0.984693980 0.413524870
0.163502220 0.082071430 0.385216080
0.216901440 0.238482110 0.421485750
0.982861630 0.093073300 0.443070990
0.009740400 0.320724240 0.432972590
0.021844660 0.560440500 0.412024380
0.983047890 0.839364630 0.410654850
0.536411710 0.503576570 0.511519960
0.657792190 0.616144170 0.695273390
0.558330650 0.619249010 0.668823000
0.838825710 0.246640120 0.443468070
0.820245660 0.419403010 0.469311290
0.992489980 0.714990200 0.490983040
0.810488380 0.934200300 0.520170880
0.491782820 0.745990510 0.451170470
0.721090280 0.773381850 0.482177510
0.573229830 0.927691700 0.440194390
0.649713020 0.118926730 0.469717090
0.476503000 0.221901330 0.459438670
0.568219840 0.378578120 0.455978580
0.780156750 0.623524500 0.455472400
0.299787660 0.369760110 0.486611360
0.251077160 0.525197350 0.472600820
0.346642700 0.654198630 0.518368370
0.208727760 0.690959790 0.442928370
0.274112710 0.841885370 0.475654820
0.378541930 0.017634620 0.467440480
0.138036300 0.054579070 0.443954480
0.224828340 0.198352960 0.476477380
0.963687330 0.142929330 0.494738810
0.026317650 0.349010650 0.490940760
0.010337210 0.540575190 0.471326040
0.029127240 0.876809840 0.466366940
0.619866980 0.504566520 0.522733710
0.507810970 0.550723280 0.522952520
0.485975430 0.459179340 0.526280280
0.679501850 0.563592430 0.694593380
0.642833860 0.629459860 0.727283780
0.727724550 0.653069540 0.684385810
0.537869710 0.672666690 0.668308680
0.487377640 0.584766520 0.680935440
0.635290790 0.623857700 0.616280700
0.876246680 0.280790360 0.467998830
0.769876870 0.270811530 0.432477240
0.805946960 0.200506380 0.461604950
0.888091730 0.432795300 0.490201120
0.767616850 0.459140770 0.473887520
0.774903390 0.369527030 0.479558770
0.066650380 0.753574670 0.491354200
0.933031710 0.736538030 0.510138730
0.011026190 0.669569310 0.508167040
0.860170160 0.976831040 0.537011220
0.725405170 0.942244830 0.523341030
0.818519680 0.885187790 0.535565530
0.404424460 0.747959170 0.450464480
0.506300340 0.702253960 0.470448870
0.525176700 0.792680450 0.468274300
0.797212180 0.775163190 0.499515940
0.677294980 0.812570860 0.495730090
0.673400740 0.722160890 0.487880180
0.607499130 0.966823290 0.462895740
0.498814040 0.898424900 0.453183430
0.631078270 0.891169790 0.436089270
0.667597160 0.161984700 0.491568810
0.576165330 0.086074570 0.481095900
0.715911780 0.087399790 0.471550000
0.426833450 0.245414320 0.481456910
0.450529880 0.165486640 0.462192260
0.560123600 0.231995800 0.470918250
0.607820270 0.397500390 0.484771640
0.490713940 0.347376160 0.464291310
0.619532430 0.339827320 0.446609500
0.770731120 0.625567270 0.488896770
0.704469900 0.638754190 0.443388660
0.780384480 0.568781700 0.447690390
0.324784050 0.417246320 0.504306610
0.217901650 0.348391740 0.496665930
0.351954830 0.332403650 0.496551170
0.192706690 0.547874460 0.491390000
0.201977770 0.474408390 0.464845850
0.315107660 0.513055600 0.493050940
0.266422190 0.645663900 0.533244740
0.397582950 0.622922610 0.535274290
0.380415670 0.709205910 0.522491300
0.146103930 0.698629780 0.420011090
0.156505160 0.647295250 0.458639790
0.215758710 0.733650220 0.464812110
0.354367190 0.826145160 0.479713470
0.282433400 0.896225690 0.485988250
0.220689110 0.812057980 0.498366410
0.407316410 0.073843320 0.468413600
0.310321010 0.007022080 0.489060200
0.443366240 0.991670380 0.479755090
0.105580540 0.057296800 0.475178080
0.134077900 0.998406370 0.438027710
0.222611890 0.077627450 0.450901650
0.248910030 0.241512600 0.497816260
0.145813940 0.172469670 0.487249340
0.283386490 0.162554840 0.480810570
0.990436190 0.199044320 0.497878000
0.876891910 0.131750160 0.502725820
0.005756150 0.118065980 0.519060250
0.078023380 0.399120290 0.496624810
0.950834850 0.349398830 0.508105840
0.067708310 0.308932750 0.505124040
0.058301670 0.582331510 0.489185710
0.925894600 0.543254880 0.479873500
0.029633100 0.491269850 0.482874910
0.026550290 0.933728620 0.466336590
0.969653800 0.851626380 0.488815020
0.108434860 0.874498050 0.480107020
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
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040091730 0.006356505 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052002881 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.030555810 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.052002881 0.030555810
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040092 0.006357 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 661
number of dos NEDOS = 301 number of ions NIONS = 229
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 983040
max r-space proj IRMAX = 2018 max aug-charges IRDMAX= 5074
dimension x,y,z NGX = 64 NGY = 96 NGZ = 160
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 320
support grid NGXF= 128 NGYF= 192 NGZF= 320
ions per type = 28 36 37 24 26 78
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.26 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.34 31.75 53.37*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 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 -0.00050
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= -0.355E-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 72.61 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 4.00 14.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1092.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 34.27 231.29
Fermi-wavevector in a.u.,A,eV,Ry = 0.848303 1.603060 9.790999 0.719618
Thomas-Fermi vector in A = 1.963945
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 115
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 : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04009173 0.00635651 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 -0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.35360986 0.01456922 0.33538995
0.04110986 0.95206922 0.33538995
0.91610986 0.82706922 0.25184303
0.19735986 0.98331922 0.29361649
0.66610986 0.57706922 0.25184303
0.97860986 0.63956922 0.25184303
0.94735986 0.73331922 0.29361649
0.82235986 0.60831922 0.21006957
0.72860986 0.38956922 0.25184303
0.69735986 0.48331922 0.29361649
0.29110986 0.20206922 0.33538995
0.16610986 0.07706922 0.25184303
0.47860986 0.13956922 0.25184303
0.32235986 0.10831922 0.21006957
0.85360986 0.01456922 0.25184303
0.38485986 0.92081922 0.21006957
0.60360986 0.76456922 0.25184303
0.00985986 0.54581922 0.29361649
0.32235986 0.60831922 0.29361649
0.10360986 0.26456922 0.25184303
0.07235986 0.35831922 0.29361649
0.94735986 0.23331922 0.21006957
0.00985986 0.04581922 0.21006957
0.88485986 0.92081922 0.29361649
0.63485986 0.67081922 0.29361649
0.38485986 0.42081922 0.29361649
0.25985986 0.29581922 0.21006957
0.13485986 0.17081922 0.29361649
0.22860986 0.88956922 0.25184303
0.10360986 0.76456922 0.33538995
0.07235986 0.85831922 0.21006957
0.79110986 0.70206922 0.33538995
0.85360986 0.51456922 0.33538995
0.54110986 0.45206922 0.33538995
0.41610986 0.32706922 0.25184303
0.60360986 0.26456922 0.33538995
0.57235986 0.35831922 0.21006957
0.44735986 0.23331922 0.29361649
0.54110986 0.95206922 0.25184303
0.50985986 0.04581922 0.29361649
0.72860986 0.88956922 0.33538995
0.69735986 0.98331922 0.21006957
0.41610986 0.82706922 0.33538995
0.29110986 0.70206922 0.25184303
0.25985986 0.79581922 0.29361649
0.57235986 0.85831922 0.29361649
0.47860986 0.63956922 0.33538995
0.44735986 0.73331922 0.21006957
0.16610986 0.57706922 0.33538995
0.13485986 0.67081922 0.21006957
0.04110986 0.45206922 0.25184303
0.35360986 0.51456922 0.25184303
0.22860986 0.38956922 0.33538995
0.19735986 0.48331922 0.21006957
0.91610986 0.32706922 0.33538995
0.88485986 0.42081922 0.21006957
0.79110986 0.20206922 0.25184303
0.75985986 0.29581922 0.29361649
0.97860986 0.13956922 0.33538995
0.66610986 0.07706922 0.33538995
0.63485986 0.17081922 0.21006957
0.82235986 0.10831922 0.29361649
0.75985986 0.79581922 0.21006957
0.50985986 0.54581922 0.21006957
0.84523850 0.88076769 0.42318558
0.89169466 0.01958998 0.44206529
0.75454965 0.13973858 0.38142633
0.93095404 0.23576698 0.34983602
0.97529222 0.13925115 0.39515343
0.74409768 0.39328966 0.37976641
0.91418064 0.49967916 0.38643131
0.94493414 0.36090067 0.39198800
0.77625029 0.59970126 0.35488627
0.88283825 0.75834584 0.40969834
0.99326639 0.64179727 0.40177189
0.00447364 0.88882165 0.36539715
0.44359384 0.72618837 0.35928263
0.67123436 0.80058267 0.38453497
0.58617381 0.65430566 0.38724043
0.41424564 0.96228055 0.36973146
0.57108722 0.06674045 0.38457406
0.67181619 0.97274211 0.35393009
0.39468576 0.19302254 0.36414975
0.54024757 0.32510349 0.37222543
0.59497709 0.21400127 0.38477272
0.40518223 0.47245002 0.42471661
0.53163207 0.54758956 0.34716147
0.63424361 0.50448794 0.41390250
0.11549687 0.28737601 0.41323649
0.23934738 0.42666730 0.38846851
0.15309445 0.54332435 0.38866851
0.19297593 0.67612555 0.35057170
0.35343367 0.61354013 0.40592314
0.10160451 0.79176634 0.39035625
0.21581080 0.92296427 0.40414605
0.32233891 0.79789301 0.38707472
0.05886160 0.03314145 0.35609582
0.20072998 0.17478191 0.37838546
0.29415097 0.05247989 0.37582947
0.33864095 0.29978325 0.40669362
0.57153705 0.59534822 0.62786877
0.87331100 0.19520927 0.39481167
0.85502202 0.41928383 0.41055480
0.91886672 0.68250827 0.43800584
0.85748788 0.94040468 0.46305907
0.55615694 0.73864418 0.39776293
0.76748852 0.79778077 0.42555682
0.55866846 0.97465941 0.38851900
0.63501019 0.14182259 0.41143200
0.46354789 0.25259920 0.40205903
0.61659172 0.40560790 0.39577793
0.53179654 0.48198833 0.45266180
0.64540076 0.57784504 0.38084505
0.31921037 0.38386822 0.42647142
0.28753101 0.52027859 0.40991776
0.31587381 0.62920632 0.46024622
0.30278438 0.70040197 0.38772332
0.22504544 0.83775967 0.41672825
0.32527247 0.98469398 0.41352487
0.16350222 0.08207143 0.38521608
0.21690144 0.23848211 0.42148575
0.98286163 0.09307330 0.44307099
0.00974040 0.32072424 0.43297259
0.02184466 0.56044050 0.41202438
0.98304789 0.83936463 0.41065485
0.53641171 0.50357657 0.51151996
0.65779219 0.61614417 0.69527339
0.55833065 0.61924901 0.66882300
0.83882571 0.24664012 0.44346807
0.82024566 0.41940301 0.46931129
0.99248998 0.71499020 0.49098304
0.81048838 0.93420030 0.52017088
0.49178282 0.74599051 0.45117047
0.72109028 0.77338185 0.48217751
0.57322983 0.92769170 0.44019439
0.64971302 0.11892673 0.46971709
0.47650300 0.22190133 0.45943867
0.56821984 0.37857812 0.45597858
0.78015675 0.62352450 0.45547240
0.29978766 0.36976011 0.48661136
0.25107716 0.52519735 0.47260082
0.34664270 0.65419863 0.51836837
0.20872776 0.69095979 0.44292837
0.27411271 0.84188537 0.47565482
0.37854193 0.01763462 0.46744048
0.13803630 0.05457907 0.44395448
0.22482834 0.19835296 0.47647738
0.96368733 0.14292933 0.49473881
0.02631765 0.34901065 0.49094076
0.01033721 0.54057519 0.47132604
0.02912724 0.87680984 0.46636694
0.61986698 0.50456652 0.52273371
0.50781097 0.55072328 0.52295252
0.48597543 0.45917934 0.52628028
0.67950185 0.56359243 0.69459338
0.64283386 0.62945986 0.72728378
0.72772455 0.65306954 0.68438581
0.53786971 0.67266669 0.66830868
0.48737764 0.58476652 0.68093544
0.63529079 0.62385770 0.61628070
0.87624668 0.28079036 0.46799883
0.76987687 0.27081153 0.43247724
0.80594696 0.20050638 0.46160495
0.88809173 0.43279530 0.49020112
0.76761685 0.45914077 0.47388752
0.77490339 0.36952703 0.47955877
0.06665038 0.75357467 0.49135420
0.93303171 0.73653803 0.51013873
0.01102619 0.66956931 0.50816704
0.86017016 0.97683104 0.53701122
0.72540517 0.94224483 0.52334103
0.81851968 0.88518779 0.53556553
0.40442446 0.74795917 0.45046448
0.50630034 0.70225396 0.47044887
0.52517670 0.79268045 0.46827430
0.79721218 0.77516319 0.49951594
0.67729498 0.81257086 0.49573009
0.67340074 0.72216089 0.48788018
0.60749913 0.96682329 0.46289574
0.49881404 0.89842490 0.45318343
0.63107827 0.89116979 0.43608927
0.66759716 0.16198470 0.49156881
0.57616533 0.08607457 0.48109590
0.71591178 0.08739979 0.47155000
0.42683345 0.24541432 0.48145691
0.45052988 0.16548664 0.46219226
0.56012360 0.23199580 0.47091825
0.60782027 0.39750039 0.48477164
0.49071394 0.34737616 0.46429131
0.61953243 0.33982732 0.44660950
0.77073112 0.62556727 0.48889677
0.70446990 0.63875419 0.44338866
0.78038448 0.56878170 0.44769039
0.32478405 0.41724632 0.50430661
0.21790165 0.34839174 0.49666593
0.35195483 0.33240365 0.49655117
0.19270669 0.54787446 0.49139000
0.20197777 0.47440839 0.46484585
0.31510766 0.51305560 0.49305094
0.26642219 0.64566390 0.53324474
0.39758295 0.62292261 0.53527429
0.38041567 0.70920591 0.52249130
0.14610393 0.69862978 0.42001109
0.15650516 0.64729525 0.45863979
0.21575871 0.73365022 0.46481211
0.35436719 0.82614516 0.47971347
0.28243340 0.89622569 0.48598825
0.22068911 0.81205798 0.49836641
0.40731641 0.07384332 0.46841360
0.31032101 0.00702208 0.48906020
0.44336624 0.99167038 0.47975509
0.10558054 0.05729680 0.47517808
0.13407790 0.99840637 0.43802771
0.22261189 0.07762745 0.45090165
0.24891003 0.24151260 0.49781626
0.14581394 0.17246967 0.48724934
0.28338649 0.16255484 0.48081057
0.99043619 0.19904432 0.49787800
0.87689191 0.13175016 0.50272582
0.00575615 0.11806598 0.51906025
0.07802338 0.39912029 0.49662481
0.95083485 0.34939883 0.50810584
0.06770831 0.30893275 0.50512404
0.05830167 0.58233151 0.48918571
0.92589460 0.54325488 0.47987350
0.02963310 0.49126985 0.48287491
0.02655029 0.93372862 0.46633659
0.96965380 0.85162638 0.48881502
0.10843486 0.87449805 0.48010702
position of ions in cartesian coordinates (Angst):
4.36559062 0.28016179 10.97630689
-2.39001983 18.30800921 10.97630689
8.90356157 15.90429622 8.24206684
-0.53664018 18.90893746 9.60918687
6.54792435 11.09687024 8.24206684
10.25468366 12.29872674 8.24206684
9.57912261 14.10151148 9.60918687
8.40130400 11.69779849 6.87494682
7.89904644 7.49130076 8.24206684
7.22348540 9.29408550 9.60918687
3.01446853 3.88573127 10.97630689
1.83664993 1.48201828 8.24206684
5.54340923 2.68387478 8.24206684
3.69002958 2.08294653 6.87494682
10.60129062 0.28016179 8.24206684
1.99230052 17.70708096 6.87494682
5.19680226 14.70243973 8.24206684
-1.54115530 10.49594199 9.60918687
2.16560400 11.69779849 9.60918687
0.48552784 5.08758777 8.24206684
-0.19003321 6.89037251 9.60918687
11.10354819 4.48665952 6.87494682
-0.01672972 0.88109003 6.87494682
8.22800052 17.70708096 9.60918687
5.87236331 12.89965498 9.60918687
3.51672610 8.09222900 9.60918687
2.33890749 5.68851601 6.87494682
1.16108888 3.28480302 9.60918687
0.13892087 17.10615272 8.24206684
-1.03889774 14.70243973 10.97630689
-1.71445878 16.50522447 6.87494682
7.72574296 13.50058323 10.97630689
9.07686505 9.89501375 10.97630689
5.37010575 8.69315725 10.97630689
4.19228714 6.28944426 8.24206684
6.72122784 5.08758777 10.97630689
6.04566679 6.89037251 6.87494682
4.86784819 4.48665952 9.60918687
3.84568017 18.30800921 8.24206684
6.21897028 0.88109003 9.60918687
6.37462087 17.10615272 10.97630689
5.69905982 18.90893746 6.87494682
2.66786157 15.90429622 10.97630689
1.49004296 13.50058323 8.24206684
0.81448191 15.30336797 9.60918687
4.52124122 16.50522447 9.60918687
4.01898366 12.29872674 10.97630689
3.34342261 14.10151148 6.87494682
0.31222435 11.09687024 10.97630689
-0.36333669 12.89965498 6.87494682
-0.86559425 8.69315725 8.24206684
2.84116505 9.89501375 8.24206684
1.66334644 7.49130076 10.97630689
0.98778540 9.29408550 6.87494682
10.42798714 6.28944426 10.97630689
9.75242610 8.09222900 6.87494682
9.25016853 3.88573127 8.24206684
8.57460749 5.68851601 9.60918687
11.77910923 2.68387478 10.97630689
8.07234993 1.48201828 10.97630689
7.39678888 3.28480302 6.87494682
9.92572958 2.08294653 9.60918687
7.05018191 15.30336797 6.87494682
4.69454470 10.49594199 6.87494682
7.85597784 16.93690190 13.84959448
11.06095385 0.37670952 14.46747075
8.98424837 2.68713152 12.48293950
10.89148179 4.53372922 11.44908343
11.73870336 2.67775839 12.93218630
8.08085817 7.56284372 12.42861530
9.87766505 9.60868230 12.64673748
10.68431921 6.94001303 12.82859128
7.85252799 11.53207767 11.61436296
8.69814536 14.58276597 13.40819757
10.43067811 12.34157148 13.14878864
-2.65409236 17.09177717 11.95835253
3.31819597 13.96438735 11.75824263
5.93037480 15.39496771 12.58467596
5.31552749 12.58210411 12.67321755
2.23237291 18.50437006 12.10020149
6.91877546 1.28339909 12.58595526
5.41274253 18.70554277 11.58307006
4.33378699 3.71176629 11.91752887
5.74645140 6.25164386 12.18182165
6.76773926 4.11518106 12.59245681
3.61275988 9.08507400 13.89970050
4.96067714 10.52998511 11.36155343
6.37179712 9.70115372 13.54578712
0.56424099 5.52615559 13.52399061
1.68415183 8.20468585 12.71340893
0.25278705 10.44796638 12.71995433
0.34527385 13.00169414 11.47316003
2.53722014 11.79819504 13.28464660
-1.14682723 15.22543229 12.77518899
-0.12251786 17.74832964 13.22648778
1.58736046 15.34324634 12.66779436
0.63304321 0.63730027 11.65394790
1.97049985 3.36100438 12.38342095
3.50847103 1.00917275 12.29977106
3.30933224 5.76474314 13.30986210
5.31273906 11.44837000 20.54826124
10.29624680 3.75381646 12.92100152
9.38498763 8.06270391 13.43622694
9.37868829 13.12443196 14.33461713
7.82692046 18.08370356 15.15453418
4.68403950 14.20390888 13.01758741
7.13934151 15.34108800 13.92719805
3.99578637 18.74241188 12.71506131
7.48707012 2.72720641 13.46493506
5.01095379 4.85740783 13.15818587
6.45312386 7.79971982 12.95262432
5.16273669 9.26849288 14.81426273
6.28728752 11.11178903 12.46391595
2.81064314 7.38167221 13.95713016
1.99966226 10.00480324 13.41537853
2.02103222 12.09945124 15.06247804
1.64072377 13.46852251 12.68902109
0.25242717 16.10987041 13.63826544
1.05441771 18.93537369 13.53342842
1.78887801 1.57820930 12.60696665
1.97796816 4.58594037 13.79396414
11.97389389 1.78977200 14.50038429
-0.85636404 6.16743218 14.16989395
-1.43626617 10.77710488 13.48432188
9.70088564 16.14073332 13.43950128
5.15447500 9.68362834 16.74051373
6.32505766 11.84826996 22.75421223
5.07516681 11.90797512 21.88857032
9.70936195 4.74281648 14.51337953
8.95091437 8.06499571 15.35915059
10.19784084 13.74904985 16.06840195
7.25968712 17.96439517 17.02363239
3.85880624 14.34517663 14.76545597
6.63507918 14.87190399 15.78022337
4.32058460 17.83923672 14.40624180
7.74024106 2.28692581 15.37243120
5.26611539 4.26709688 15.03604935
5.93226858 7.27994516 14.92281099
7.82861350 11.99019152 14.90624523
2.61142829 7.11037744 15.92532998
1.53003515 10.09938954 15.46680704
2.32856552 12.58004596 16.96464164
0.49649384 13.28695218 14.49571676
0.85178607 16.18920640 15.56675529
4.66718249 0.33910852 15.29792459
1.55510245 1.04953936 14.52929827
2.19917551 3.81426869 15.59367522
11.58275992 2.74848870 16.19131703
-0.73586358 6.71137146 16.06701825
-1.51921381 10.39510085 15.42508731
-2.31000523 16.86079362 15.26279085
6.19226084 9.70266479 17.10750613
4.65404043 10.59024562 17.11466712
4.66082452 8.82988275 17.22357472
6.75602994 10.83771556 22.73195755
6.09790878 12.10432674 23.80181627
7.08463213 12.55833389 22.39789440
4.65712769 12.93518129 21.87173817
4.29541542 11.24488704 22.28497414
6.02091629 11.99659886 20.16901847
10.07193483 5.39951549 15.31619771
8.77577835 5.20762554 14.15368263
9.43997281 3.85567832 15.10694520
9.75621875 8.32252548 16.04281205
8.17340492 8.82914106 15.50891687
8.53749723 7.10589538 15.69451987
-1.46631345 14.49101779 16.08054890
9.39061685 14.16340824 16.69531022
-1.90390513 12.87561959 16.63078272
7.74931369 18.78417168 17.57476620
6.17405380 18.11908910 17.12738189
7.50928053 17.02189912 17.52745310
2.76332303 14.38303338 14.74235104
4.17320627 13.50413573 15.39638017
4.13292399 15.24301036 15.32521302
7.57899480 14.90615863 16.34765817
5.96940901 15.62549705 16.22375866
6.19648893 13.88694010 15.96685465
4.62866435 18.59172561 15.14918888
3.48174563 17.27644482 14.83133411
5.15338550 17.13693120 14.27189354
7.83200398 3.11491782 16.08757244
6.92315974 1.65518850 15.74482552
8.66195322 1.68067208 15.43241685
4.57497896 4.71924471 15.75664029
5.11419421 3.18225909 15.12616609
6.27820480 4.46121054 15.41174157
6.36845019 7.64381481 15.86512146
5.06079163 6.67994071 15.19486170
6.69035383 6.53477875 14.61618911
7.70483460 12.02947338 16.00012459
6.83825946 12.28305395 14.51078068
7.99835626 10.93750369 14.65156339
2.77838988 8.02352320 16.50444243
1.65534408 6.69947001 16.25438589
3.37592022 6.39202377 16.25063014
0.73293454 10.53546365 16.08172053
1.07254500 9.12273288 15.21301013
2.36560351 9.86590728 16.13607811
1.35412458 12.41592563 17.45150061
3.05921769 11.97861736 17.51792169
2.58205273 13.63781967 17.09957278
-0.30789766 13.43444382 13.74570294
-0.02166841 12.44729601 15.00990441
0.45402286 14.10787651 15.21190592
1.90066135 15.88652682 15.69958273
0.78988118 17.23415466 15.90493746
0.27645826 15.61563452 16.31003750
4.85466858 1.41998518 15.32977189
3.84872817 0.13503252 16.00547317
2.50594235 19.06952779 15.70094483
1.14204773 1.10180050 15.55115302
-1.37185329 19.19905889 14.33533287
2.53960738 1.49275288 14.75665830
2.36792058 4.64421579 16.29203274
1.29266962 3.31654069 15.94620915
3.03862076 3.12588144 15.73548752
11.74526940 3.82756334 16.29405331
10.53438314 2.53351657 16.45270791
-0.28817835 2.27037384 16.98728480
-0.24379757 7.67496501 16.25304016
10.79297672 6.71883605 16.62877983
-0.09747255 5.94068531 16.53119446
-1.04833865 11.19806252 16.00958073
9.89089865 10.44663050 15.70482003
-1.12824240 9.44697376 15.80304718
-2.51568029 17.95532490 15.26179758
9.49645833 16.37652314 15.99744916
-1.31387987 16.81633858 15.71246244
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 142619
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 142622
maximum and minimum number of plane-waves per node : 142622 142619
maximum number of plane-waves: 142622
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 53
IXMIN= -20 IYMIN= -31 IZMIN= -53
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 126 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 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 4126979. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31095. kBytes
fftplans : 269148. kBytes
grid : 735019. kBytes
one-center: 3561. kBytes
wavefun : 3058156. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ =107
(NGX =128 NGY =192 NGZ =320)
gives a total of 276381 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1092.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1913
Maximum index for augmentation-charges 4749 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.089
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2804
total energy-change (2. order) : 0.1188412E+05 (-0.3890907E+05)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -595132.59835806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.00216446
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.01731442
eigenvalues EBANDS = -4984.36261753
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11884.11797337 eV
energy without entropy = 11884.10065895 energy(sigma->0) = 11884.11220189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3124
total energy-change (2. order) :-0.1064551E+05 (-0.1024739E+05)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -595132.59835806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.00216446
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.02791430
eigenvalues EBANDS = -15629.87867142
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1238.61251935 eV
energy without entropy = 1238.58460505 energy(sigma->0) = 1238.60321458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3430
total energy-change (2. order) :-0.2349602E+04 (-0.2301620E+04)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -595132.59835806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.00216446
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.03182211
eigenvalues EBANDS = -17979.48438154
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1110.98928297 eV
energy without entropy = -1111.02110507 energy(sigma->0) = -1110.99989033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.2318433E+03 (-0.2281391E+03)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -595132.59835806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.00216446
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.08537618
eigenvalues EBANDS = -18211.38127751
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1342.83262486 eV
energy without entropy = -1342.91800104 energy(sigma->0) = -1342.86108358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.1178635E+02 (-0.1172793E+02)
number of electron 1091.9999815 magnetization
augmentation part 330.4625848 magnetization
Broyden mixing:
rms(total) = 0.67119E+01 rms(broyden)= 0.67090E+01
rms(prec ) = 0.69835E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -595132.59835806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.00216446
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.08341336
eigenvalues EBANDS = -18223.16566740
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1354.61897757 eV
energy without entropy = -1354.70239093 energy(sigma->0) = -1354.64678202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) : 0.1432621E+03 (-0.4294405E+02)
number of electron 1091.9999799 magnetization
augmentation part 326.1155819 magnetization
Broyden mixing:
rms(total) = 0.32818E+01 rms(broyden)= 0.32801E+01
rms(prec ) = 0.33458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0197
1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -596417.46916155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.69079780
PAW double counting = 100918.42492783 -115423.44907858
entropy T*S EENTRO = -0.01315378
eigenvalues EBANDS = -16842.79355726
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1211.35688894 eV
energy without entropy = -1211.34373516 energy(sigma->0) = -1211.35250435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.1857737E+01 (-0.1005099E+02)
number of electron 1091.9999804 magnetization
augmentation part 323.2172101 magnetization
Broyden mixing:
rms(total) = 0.19013E+01 rms(broyden)= 0.19006E+01
rms(prec ) = 0.19460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1029
1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -596460.63999110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3373.92037437
PAW double counting = 115315.61930738 -129837.92991393
entropy T*S EENTRO = 0.02810385
eigenvalues EBANDS = -16793.74936894
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1209.49915177 eV
energy without entropy = -1209.52725563 energy(sigma->0) = -1209.50851972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.2108217E+01 (-0.1956509E+01)
number of electron 1091.9999807 magnetization
augmentation part 324.1582842 magnetization
Broyden mixing:
rms(total) = 0.98719E+00 rms(broyden)= 0.98704E+00
rms(prec ) = 0.10332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
1.8677 0.9580 0.9580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -596702.38929734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3375.98046045
PAW double counting = 120299.77878397 -134861.43717463
entropy T*S EENTRO = -0.02832337
eigenvalues EBANDS = -16512.54772014
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1207.39093447 eV
energy without entropy = -1207.36261110 energy(sigma->0) = -1207.38149335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.9090936E+00 (-0.5612106E+00)
number of electron 1091.9999808 magnetization
augmentation part 323.8898793 magnetization
Broyden mixing:
rms(total) = 0.43192E+00 rms(broyden)= 0.43182E+00
rms(prec ) = 0.52921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
2.2087 1.0176 1.0176 0.6798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -596826.01969142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3384.86431763
PAW double counting = 125816.51451738 -140401.20049047
entropy T*S EENTRO = 0.00542711
eigenvalues EBANDS = -16373.89825764
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1206.48184083 eV
energy without entropy = -1206.48726794 energy(sigma->0) = -1206.48364986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.3901595E+00 (-0.2692637E+00)
number of electron 1091.9999807 magnetization
augmentation part 323.8274824 magnetization
Broyden mixing:
rms(total) = 0.25083E+00 rms(broyden)= 0.25076E+00
rms(prec ) = 0.34586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.2525 1.0222 1.0222 0.9119 0.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -596988.98620031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3388.83651275
PAW double counting = 127659.82660712 -142251.25537093
entropy T*S EENTRO = -0.03186760
eigenvalues EBANDS = -16207.73369894
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1206.09168132 eV
energy without entropy = -1206.05981372 energy(sigma->0) = -1206.08105879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.2628586E+00 (-0.1458034E+00)
number of electron 1091.9999807 magnetization
augmentation part 323.6870056 magnetization
Broyden mixing:
rms(total) = 0.15534E+00 rms(broyden)= 0.15527E+00
rms(prec ) = 0.17970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
2.1728 1.5015 0.8918 0.8918 0.7437 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -597054.07276118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3389.77228270
PAW double counting = 127907.91971215 -142500.58180127
entropy T*S EENTRO = 0.00158146
eigenvalues EBANDS = -16142.12017321
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.82882275 eV
energy without entropy = -1205.83040421 energy(sigma->0) = -1205.82934990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.2802400E-01 (-0.4310779E-01)
number of electron 1091.9999807 magnetization
augmentation part 323.6336139 magnetization
Broyden mixing:
rms(total) = 0.11367E+00 rms(broyden)= 0.11364E+00
rms(prec ) = 0.12276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
2.0747 1.6898 1.0194 0.8601 0.8601 0.6096 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -597083.54370048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3389.78603553
PAW double counting = 127665.19797876 -142258.47799397
entropy T*S EENTRO = -0.00491058
eigenvalues EBANDS = -16112.01054461
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.80079875 eV
energy without entropy = -1205.79588817 energy(sigma->0) = -1205.79916189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.7947792E-02 (-0.1015175E-01)
number of electron 1091.9999807 magnetization
augmentation part 323.6721035 magnetization
Broyden mixing:
rms(total) = 0.77046E-01 rms(broyden)= 0.77039E-01
rms(prec ) = 0.85658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
2.0200 2.0200 1.2159 1.0107 1.0107 0.7944 0.5692 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -597124.91480581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3389.95758840
PAW double counting = 127417.00887649 -142010.45439132
entropy T*S EENTRO = -0.00629943
eigenvalues EBANDS = -16070.63615587
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.79285096 eV
energy without entropy = -1205.78655153 energy(sigma->0) = -1205.79075115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.3227856E-02 (-0.5973619E-02)
number of electron 1091.9999807 magnetization
augmentation part 323.6800836 magnetization
Broyden mixing:
rms(total) = 0.51616E-01 rms(broyden)= 0.51603E-01
rms(prec ) = 0.63807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.4373 2.4373 1.2653 0.9681 0.9681 0.6594 0.6594 0.6054 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -597170.69225521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.25019920
PAW double counting = 127181.02578608 -141774.02582438
entropy T*S EENTRO = -0.00628303
eigenvalues EBANDS = -16025.59358234
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.78962310 eV
energy without entropy = -1205.78334007 energy(sigma->0) = -1205.78752876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.6866661E-02 (-0.3578384E-02)
number of electron 1091.9999807 magnetization
augmentation part 323.6958017 magnetization
Broyden mixing:
rms(total) = 0.33276E-01 rms(broyden)= 0.33268E-01
rms(prec ) = 0.41043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
2.6392 2.6392 1.2379 0.9398 0.9398 0.8686 0.8686 0.5932 0.4105 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -597217.89826396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.49725611
PAW double counting = 126955.16158347 -141547.98101078
entropy T*S EENTRO = -0.00522699
eigenvalues EBANDS = -15978.80943087
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.78275644 eV
energy without entropy = -1205.77752945 energy(sigma->0) = -1205.78101411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.2365625E-02 (-0.1452852E-02)
number of electron 1091.9999808 magnetization
augmentation part 323.7091082 magnetization
Broyden mixing:
rms(total) = 0.23689E-01 rms(broyden)= 0.23684E-01
rms(prec ) = 0.28567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
2.9033 2.4103 1.2756 1.0230 1.0230 0.9212 0.9212 0.7590 0.6038 0.4121
0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -597248.49188419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.64969763
PAW double counting = 126879.97400670 -141472.80649188
entropy T*S EENTRO = -0.00569792
eigenvalues EBANDS = -15948.35235774
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.78039082 eV
energy without entropy = -1205.77469289 energy(sigma->0) = -1205.77849151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.2247227E-02 (-0.1286987E-02)
number of electron 1091.9999808 magnetization
augmentation part 323.7068789 magnetization
Broyden mixing:
rms(total) = 0.15792E-01 rms(broyden)= 0.15778E-01
rms(prec ) = 0.20384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.8975 2.3733 1.1967 1.0127 1.0127 0.9685 0.9685 0.7926 0.7926 0.5833
0.4140 0.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -597267.24765631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.78364764
PAW double counting = 126923.98033415 -141516.67879138
entropy T*S EENTRO = -0.00517223
eigenvalues EBANDS = -15929.86733651
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.78263804 eV
energy without entropy = -1205.77746581 energy(sigma->0) = -1205.78091397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.2281666E-02 (-0.3012075E-03)
number of electron 1091.9999808 magnetization
augmentation part 323.6980944 magnetization
Broyden mixing:
rms(total) = 0.11385E-01 rms(broyden)= 0.11382E-01
rms(prec ) = 0.15956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
2.8886 2.1420 2.1420 1.2475 0.9878 0.9878 0.9082 0.9082 0.8093 0.8093
0.5927 0.4129 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 503992.99766096
-Hartree energ DENC = -597279.29915553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.83754827
PAW double counting = 126952.23634693 -141544.83400292
entropy T*S EENTRO = -0.00490792
eigenvalues EBANDS = -15917.97308513
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.78491971 eV
energy without entropy = -1205.78001179 energy(sigma->0) = -1205.78328374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------