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 0.353 0.014 0.333- 99 1.74 80 1.76 4 2.38 40 2.38 119 2.63
2 0.041 0.951 0.333- 76 1.59 97 1.70 4 2.38 24 2.38
3 0.916 0.826 0.249- 7 2.36 24 2.36 31 2.38 63 2.38
4 0.197 0.983 0.291- 12 2.36 29 2.36 1 2.38 2 2.38
5 0.666 0.576 0.249- 10 2.36 25 2.36 8 2.38 64 2.38
6 0.978 0.639 0.249- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.947 0.733 0.291- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.608 0.207- 5 2.38 6 2.38
9 0.728 0.389 0.249- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.697 0.483 0.291- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.291 0.201 0.333- 83 1.63 98 1.83 28 2.38 38 2.38
12 0.166 0.076 0.249- 4 2.36 28 2.36 23 2.38 14 2.38
13 0.478 0.139 0.249- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.322 0.108 0.207- 12 2.38 13 2.38
15 0.853 0.014 0.249- 24 2.36 62 2.36 42 2.38 23 2.38
16 0.385 0.920 0.207- 29 2.38 39 2.38
17 0.603 0.764 0.249- 25 2.36 46 2.36 48 2.38 63 2.38
18 0.010 0.545 0.291- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.322 0.608 0.291- 44 2.36 52 2.36 49 2.38 47 2.38
20 0.103 0.264 0.249- 21 2.36 28 2.36 27 2.38 22 2.38
21 0.072 0.358 0.291- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.947 0.233 0.207- 20 2.38 57 2.38
23 0.010 0.045 0.207- 12 2.38 15 2.38
24 0.885 0.920 0.291- 3 2.36 15 2.36 2 2.38 41 2.38
25 0.635 0.670 0.291- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.385 0.420 0.291- 35 2.36 52 2.36 34 2.38 53 2.38
27 0.260 0.295 0.207- 20 2.38 35 2.38
28 0.135 0.170 0.291- 12 2.36 20 2.36 11 2.38 59 2.38
29 0.228 0.889 0.249- 4 2.36 45 2.36 31 2.38 16 2.38
30 0.103 0.764 0.333- 94 1.88 92 2.25 7 2.38 45 2.38
31 0.072 0.858 0.207- 3 2.38 29 2.38
32 0.791 0.701 0.333- 73 2.06 25 2.38 7 2.38
33 0.853 0.514 0.333- 71 1.87 73 2.14 10 2.38 18 2.38
34 0.541 0.451 0.333- 87 1.92 26 2.38 10 2.38 111 2.42
35 0.416 0.326 0.249- 26 2.36 38 2.36 37 2.38 27 2.38
36 0.603 0.264 0.333- 85 1.88 84 1.95 38 2.38 58 2.38 110 2.79
37 0.572 0.358 0.207- 9 2.38 35 2.38
38 0.447 0.233 0.291- 13 2.36 35 2.36 11 2.38 36 2.38
39 0.541 0.951 0.249- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.510 0.045 0.291- 13 2.36 39 2.36 1 2.38 60 2.38
41 0.728 0.889 0.333- 82 1.96 46 2.38 24 2.38
42 0.697 0.983 0.207- 15 2.38 39 2.38
43 0.416 0.826 0.333- 96 2.09 77 2.19 45 2.38 46 2.38
44 0.291 0.701 0.249- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.260 0.795 0.291- 29 2.36 44 2.36 43 2.38 30 2.38
46 0.572 0.858 0.291- 17 2.36 39 2.36 41 2.38 43 2.38
47 0.478 0.639 0.333- 77 1.97 87 2.03 79 2.16 25 2.38 19 2.38 106 2.87
48 0.447 0.733 0.207- 17 2.38 44 2.38
49 0.166 0.576 0.333- 91 1.86 92 1.97 18 2.38 19 2.38
50 0.135 0.670 0.207- 6 2.38 44 2.38
51 0.041 0.451 0.249- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.353 0.514 0.249- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.228 0.389 0.333- 90 1.88 26 2.38 21 2.38
54 0.197 0.483 0.207- 51 2.38 52 2.38
55 0.916 0.326 0.333- 68 1.88 72 1.98 21 2.38 58 2.38
56 0.885 0.420 0.207- 9 2.38 51 2.38
57 0.791 0.201 0.249- 58 2.36 62 2.36 61 2.38 22 2.38
58 0.760 0.295 0.291- 9 2.36 57 2.36 55 2.38 36 2.38
59 0.978 0.139 0.333- 69 1.96 68 2.11 28 2.38 62 2.38 102 2.67
60 0.666 0.076 0.333- 81 1.99 82 2.13 67 2.14 62 2.38 40 2.38 108 2.82 109 2.84
61 0.635 0.170 0.207- 13 2.38 57 2.38
62 0.822 0.108 0.291- 15 2.36 57 2.36 59 2.38 60 2.38
63 0.760 0.795 0.207- 3 2.38 17 2.38
64 0.510 0.545 0.207- 5 2.38 52 2.38
65 0.845 0.880 0.420- 105 1.74 107 1.75 125 2.05
66 0.892 0.019 0.439- 105 1.68 122 1.68
67 0.755 0.139 0.379- 102 1.75 109 1.79 60 2.14
68 0.931 0.235 0.347- 102 1.77 55 1.88 59 2.11
69 0.975 0.139 0.392- 102 1.80 122 1.82 59 1.96
70 0.743 0.392 0.378- 103 1.72 111 1.72
71 0.913 0.499 0.384- 103 1.81 124 1.84 33 1.87
72 0.945 0.360 0.389- 123 1.81 103 1.82 55 1.98
73 0.777 0.600 0.352- 113 1.83 32 2.06 33 2.14
74 0.882 0.757 0.407- 107 1.81 125 1.86 104 1.86
75 0.993 0.641 0.399- 124 1.71 104 1.77
76 0.004 0.888 0.362- 2 1.59 125 1.76
77 0.443 0.725 0.357- 106 1.87 47 1.97 117 1.98 43 2.19
78 0.671 0.800 0.382- 106 1.78 107 1.81
79 0.585 0.653 0.385- 106 1.77 113 1.77 47 2.16
80 0.414 0.962 0.367- 1 1.76 108 1.88 119 1.90
81 0.571 0.066 0.382- 108 1.78 109 1.78 60 1.99
82 0.671 0.972 0.351- 108 1.81 41 1.96 60 2.13
83 0.394 0.193 0.362- 11 1.63 110 1.82
84 0.540 0.324 0.370- 110 1.85 111 1.87 36 1.95
85 0.595 0.213 0.382- 109 1.79 36 1.88 110 1.99
86 0.405 0.473 0.421- 112 1.80 114 1.88 115 1.92
87 0.532 0.547 0.344- 113 1.82 34 1.92 47 2.03
88 0.635 0.504 0.410- 113 1.78 112 1.79 111 1.98
89 0.115 0.286 0.411- 123 1.69 121 1.72
90 0.239 0.426 0.386- 114 1.87 53 1.88 115 1.96
91 0.152 0.542 0.386- 49 1.86 124 1.88 115 1.92
92 0.192 0.675 0.348- 117 1.83 49 1.97 30 2.25
93 0.352 0.613 0.403- 116 1.87 115 1.88 117 1.98
94 0.101 0.791 0.388- 118 1.87 30 1.88 125 1.98
95 0.216 0.922 0.401- 119 1.70 118 1.73
96 0.322 0.797 0.384- 118 1.82 117 1.87 43 2.09
97 0.059 0.032 0.353- 2 1.70 120 1.77
98 0.200 0.174 0.376- 120 1.81 11 1.83 121 1.87
99 0.294 0.052 0.373- 1 1.74 120 1.84 119 1.89
100 0.339 0.299 0.404- 114 1.81 121 1.84 110 1.94
101 0.567 0.600 0.697- 160 0.97 128 1.44
102 0.874 0.195 0.392- 67 1.75 68 1.77 69 1.80 129 1.96 59 2.67
103 0.854 0.418 0.408- 70 1.72 71 1.81 72 1.82 130 1.97
104 0.918 0.681 0.435- 75 1.77 74 1.86 139 2.00 131 2.01
105 0.857 0.939 0.460- 66 1.68 65 1.74 132 1.96
106 0.556 0.738 0.395- 79 1.77 78 1.78 77 1.87 133 1.94 47 2.87
107 0.767 0.797 0.423- 65 1.75 78 1.81 74 1.81 134 1.98 125 2.73
108 0.558 0.974 0.386- 81 1.78 82 1.81 80 1.88 135 1.94 60 2.82
109 0.635 0.141 0.409- 81 1.78 67 1.79 85 1.79 136 1.97 60 2.84
110 0.464 0.252 0.400- 83 1.82 84 1.85 100 1.94 137 1.99 85 1.99 36 2.79
111 0.616 0.405 0.393- 70 1.72 84 1.87 88 1.98 138 2.11 34 2.42 112 2.70
112 0.532 0.485 0.448- 88 1.79 86 1.80 126 1.96 138 2.13 111 2.70
113 0.646 0.578 0.377- 79 1.77 88 1.78 87 1.82 73 1.83
114 0.321 0.384 0.424- 100 1.81 90 1.87 86 1.88 140 2.00 115 2.80
115 0.286 0.519 0.407- 93 1.88 86 1.92 91 1.92 90 1.96 141 2.11 116 2.66 114 2.80
116 0.316 0.628 0.457- 93 1.87 142 1.98 143 2.01 141 2.10 115 2.66 117 2.76
117 0.302 0.700 0.385- 92 1.83 96 1.87 93 1.98 77 1.98 143 2.15 116 2.76
118 0.224 0.837 0.414- 95 1.73 96 1.82 94 1.87 144 2.02
119 0.325 0.984 0.411- 95 1.70 99 1.89 80 1.90 145 1.96 1 2.63
120 0.163 0.081 0.383- 97 1.77 98 1.81 99 1.84 146 2.01
121 0.217 0.238 0.419- 89 1.72 100 1.84 98 1.87 147 1.97
122 0.983 0.092 0.440- 66 1.68 69 1.82 148 1.98 146 2.18
123 0.010 0.320 0.430- 89 1.69 72 1.81 149 1.98
124 0.021 0.559 0.409- 75 1.71 71 1.84 91 1.88 150 1.98
125 0.982 0.838 0.408- 76 1.76 74 1.86 94 1.98 151 2.01 65 2.05 107 2.73
126 0.544 0.520 0.505- 153 1.10 152 1.10 154 1.10 112 1.96
127 0.653 0.620 0.765- 155 1.10 157 1.10 156 1.10 128 1.52
128 0.554 0.623 0.738- 159 1.10 158 1.11 101 1.44 127 1.52
129 0.839 0.246 0.441- 161 1.10 163 1.10 162 1.10 102 1.96
130 0.819 0.418 0.467- 164 1.09 166 1.10 165 1.10 103 1.97
131 0.991 0.714 0.488- 167 1.10 168 1.10 169 1.10 104 2.01
132 0.810 0.933 0.517- 172 1.10 171 1.10 170 1.10 105 1.96
133 0.491 0.746 0.448- 175 1.09 173 1.10 174 1.10 106 1.94
134 0.721 0.773 0.479- 178 1.09 177 1.10 176 1.10 107 1.98
135 0.573 0.927 0.438- 180 1.10 181 1.10 179 1.10 108 1.94
136 0.650 0.119 0.467- 182 1.10 183 1.10 184 1.10 109 1.97
137 0.480 0.223 0.457- 185 1.10 187 1.10 186 1.10 110 1.99
138 0.565 0.381 0.454- 189 1.09 188 1.10 190 1.11 111 2.11 112 2.13
139 0.779 0.622 0.453- 193 1.10 191 1.10 192 1.11 104 2.00
140 0.305 0.371 0.484- 195 1.09 194 1.10 196 1.10 114 2.00
141 0.250 0.524 0.470- 199 1.10 197 1.10 198 1.11 116 2.10 115 2.11
142 0.350 0.652 0.515- 201 1.10 202 1.10 200 1.10 116 1.98
143 0.208 0.690 0.441- 205 1.09 203 1.11 204 1.11 116 2.01 117 2.15
144 0.273 0.841 0.473- 206 1.10 207 1.10 208 1.10 118 2.02
145 0.378 0.018 0.464- 211 1.10 209 1.10 210 1.10 119 1.96
146 0.138 0.054 0.441- 214 1.10 212 1.10 213 1.10 120 2.01 122 2.18
147 0.226 0.198 0.474- 216 1.09 217 1.10 215 1.10 121 1.97
148 0.964 0.143 0.492- 218 1.10 219 1.10 220 1.11 122 1.98
149 0.028 0.349 0.488- 222 1.10 221 1.10 223 1.10 123 1.98
150 0.009 0.539 0.469- 226 1.09 225 1.10 224 1.10 124 1.98
151 0.028 0.876 0.463- 229 1.09 228 1.10 227 1.11 125 2.01
152 0.625 0.514 0.516- 126 1.10
153 0.534 0.575 0.510- 126 1.10
154 0.484 0.488 0.524- 126 1.10
155 0.674 0.567 0.765- 127 1.10
156 0.638 0.635 0.796- 127 1.10
157 0.724 0.656 0.754- 127 1.10
158 0.533 0.676 0.738- 128 1.11
159 0.483 0.588 0.750- 128 1.10
160 0.630 0.629 0.685- 101 0.97
161 0.876 0.281 0.465- 129 1.10
162 0.770 0.271 0.430- 129 1.10
163 0.806 0.200 0.459- 129 1.10
164 0.887 0.431 0.488- 130 1.09
165 0.767 0.458 0.471- 130 1.10
166 0.774 0.368 0.477- 130 1.10
167 0.065 0.752 0.488- 131 1.10
168 0.932 0.736 0.508- 131 1.10
169 0.009 0.668 0.505- 131 1.10
170 0.858 0.976 0.534- 132 1.10
171 0.724 0.939 0.520- 132 1.10
172 0.820 0.884 0.533- 132 1.10
173 0.404 0.747 0.448- 133 1.10
174 0.507 0.703 0.468- 133 1.10
175 0.524 0.793 0.465- 133 1.09
176 0.797 0.775 0.497- 134 1.10
177 0.676 0.811 0.493- 134 1.10
178 0.674 0.721 0.485- 134 1.09
179 0.608 0.966 0.460- 135 1.10
180 0.498 0.899 0.451- 135 1.10
181 0.630 0.890 0.434- 135 1.10
182 0.667 0.162 0.489- 136 1.10
183 0.576 0.085 0.478- 136 1.10
184 0.716 0.087 0.469- 136 1.10
185 0.430 0.247 0.479- 137 1.10
186 0.457 0.167 0.461- 137 1.10
187 0.564 0.236 0.468- 137 1.10
188 0.600 0.401 0.483- 138 1.10
189 0.489 0.348 0.461- 138 1.09
190 0.621 0.343 0.447- 138 1.11
191 0.771 0.625 0.486- 139 1.10
192 0.703 0.637 0.441- 139 1.11
193 0.780 0.567 0.445- 139 1.10
194 0.344 0.418 0.501- 140 1.10
195 0.223 0.359 0.496- 140 1.09
196 0.347 0.329 0.494- 140 1.10
197 0.191 0.546 0.488- 141 1.10
198 0.201 0.473 0.462- 141 1.11
199 0.314 0.512 0.490- 141 1.10
200 0.274 0.637 0.532- 142 1.10
201 0.412 0.626 0.530- 142 1.10
202 0.375 0.708 0.519- 142 1.10
203 0.145 0.698 0.418- 143 1.11
204 0.156 0.646 0.456- 143 1.11
205 0.216 0.732 0.462- 143 1.09
206 0.353 0.825 0.477- 144 1.10
207 0.282 0.896 0.483- 144 1.10
208 0.220 0.812 0.496- 144 1.10
209 0.405 0.074 0.465- 145 1.10
210 0.311 0.007 0.486- 145 1.10
211 0.445 0.993 0.477- 145 1.10
212 0.105 0.056 0.472- 146 1.10
213 0.135 0.998 0.435- 146 1.10
214 0.222 0.077 0.448- 146 1.10
215 0.248 0.241 0.495- 147 1.10
216 0.148 0.170 0.485- 147 1.09
217 0.287 0.163 0.478- 147 1.10
218 0.992 0.199 0.495- 148 1.10
219 0.878 0.132 0.500- 148 1.10
220 0.006 0.118 0.516- 148 1.11
221 0.077 0.399 0.494- 149 1.10
222 0.953 0.348 0.506- 149 1.10
223 0.072 0.309 0.502- 149 1.10
224 0.057 0.581 0.486- 150 1.10
225 0.925 0.542 0.477- 150 1.10
226 0.029 0.490 0.480- 150 1.09
227 0.026 0.933 0.463- 151 1.11
228 0.969 0.851 0.486- 151 1.10
229 0.108 0.873 0.477- 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)
0.353406590 0.013968750 0.332624510
0.040906590 0.951468750 0.332624510
0.915906590 0.826468750 0.249077590
0.197156590 0.982718750 0.290851050
0.665906590 0.576468750 0.249077590
0.978406590 0.638968750 0.249077590
0.947156590 0.732718750 0.290851050
0.822156590 0.607718750 0.207304130
0.728406590 0.388968750 0.249077590
0.697156590 0.482718750 0.290851050
0.290906590 0.201468750 0.332624510
0.165906590 0.076468750 0.249077590
0.478406590 0.138968750 0.249077590
0.322156590 0.107718750 0.207304130
0.853406590 0.013968750 0.249077590
0.384656590 0.920218750 0.207304130
0.603406590 0.763968750 0.249077590
0.009656590 0.545218750 0.290851050
0.322156590 0.607718750 0.290851050
0.103406590 0.263968750 0.249077590
0.072156590 0.357718750 0.290851050
0.947156590 0.232718750 0.207304130
0.009656590 0.045218750 0.207304130
0.884656590 0.920218750 0.290851050
0.634656590 0.670218750 0.290851050
0.384656590 0.420218750 0.290851050
0.259656590 0.295218750 0.207304130
0.134656590 0.170218750 0.290851050
0.228406590 0.888968750 0.249077590
0.103406590 0.763968750 0.332624510
0.072156590 0.857718750 0.207304130
0.790906590 0.701468750 0.332624510
0.853406590 0.513968750 0.332624510
0.540906590 0.451468750 0.332624510
0.415906590 0.326468750 0.249077590
0.603406590 0.263968750 0.332624510
0.572156590 0.357718750 0.207304130
0.447156590 0.232718750 0.290851050
0.540906590 0.951468750 0.249077590
0.509656590 0.045218750 0.290851050
0.728406590 0.888968750 0.332624510
0.697156590 0.982718750 0.207304130
0.415906590 0.826468750 0.332624510
0.290906590 0.701468750 0.249077590
0.259656590 0.795218750 0.290851050
0.572156590 0.857718750 0.290851050
0.478406590 0.638968750 0.332624510
0.447156590 0.732718750 0.207304130
0.165906590 0.576468750 0.332624510
0.134656590 0.670218750 0.207304130
0.040906590 0.451468750 0.249077590
0.353406590 0.513968750 0.249077590
0.228406590 0.388968750 0.332624510
0.197156590 0.482718750 0.207304130
0.915906590 0.326468750 0.332624510
0.884656590 0.420218750 0.207304130
0.790906590 0.201468750 0.249077590
0.759656590 0.295218750 0.290851050
0.978406590 0.138968750 0.332624510
0.665906590 0.076468750 0.332624510
0.634656590 0.170218750 0.207304130
0.822156590 0.107718750 0.290851050
0.759656590 0.795218750 0.207304130
0.509656590 0.545218750 0.207304130
0.844558730 0.879853820 0.420186160
0.891556160 0.018622170 0.439066760
0.754713430 0.139313900 0.378770880
0.931067640 0.235252240 0.347128110
0.975093350 0.138501070 0.392355010
0.743139270 0.391768280 0.377605610
0.912914220 0.498674260 0.383719610
0.945045510 0.360444270 0.389240080
0.776983690 0.599664250 0.351702700
0.881767320 0.757193170 0.406660610
0.992631420 0.640796750 0.399240310
0.004268640 0.887968110 0.362475410
0.443050290 0.725427160 0.356597880
0.670708900 0.799533080 0.381685690
0.585494440 0.653375320 0.384732750
0.414109950 0.961703400 0.366979180
0.571268350 0.066054630 0.381774680
0.671499310 0.972001240 0.351095860
0.394000980 0.192727930 0.361736570
0.539780840 0.324466900 0.369737170
0.594509510 0.213107260 0.381834360
0.404923690 0.472740440 0.421230400
0.531824560 0.547327460 0.343837350
0.635012440 0.503887860 0.410094020
0.115053370 0.286121160 0.410929570
0.238562470 0.425558080 0.385890140
0.151548710 0.541986710 0.385818340
0.192182210 0.675282840 0.347995970
0.351821040 0.612739060 0.402786220
0.100872080 0.790820900 0.387609190
0.215648890 0.922096630 0.401183790
0.321525980 0.796948890 0.384365190
0.058565270 0.032368180 0.353420550
0.200134080 0.173991190 0.375539260
0.293928210 0.051808410 0.373072400
0.338594780 0.299440050 0.404328770
0.567489900 0.599677670 0.697060190
0.873518120 0.194736630 0.392148770
0.854379710 0.418219640 0.408054480
0.917560890 0.681427250 0.435239970
0.857215980 0.939460870 0.460130710
0.555503910 0.737789060 0.395026160
0.766772720 0.796881110 0.422787750
0.558456510 0.973924670 0.385745720
0.635037090 0.141217000 0.408639240
0.463568090 0.252076990 0.399517580
0.615761240 0.405153070 0.393006520
0.531983790 0.484595920 0.448470760
0.646136750 0.577742290 0.377336390
0.320551580 0.383784300 0.423743120
0.285834390 0.519454060 0.406845140
0.315755950 0.627850450 0.457275820
0.301982960 0.699585380 0.385054690
0.224355090 0.836860860 0.413983110
0.324926150 0.983902970 0.410743340
0.163241510 0.081282130 0.382520420
0.217128380 0.237747540 0.418790390
0.982540650 0.092198860 0.440231120
0.009786330 0.320302400 0.430290100
0.020523740 0.559287550 0.409388530
0.982203460 0.838281240 0.407651390
0.543918830 0.520248970 0.504677650
0.653074580 0.620004060 0.764722360
0.554027680 0.623098120 0.738054500
0.839125640 0.246371350 0.440721860
0.819395060 0.417768300 0.466846690
0.990789420 0.713902650 0.488186330
0.809827820 0.932982050 0.517191470
0.491382960 0.745751380 0.448467660
0.720695200 0.772525690 0.479406280
0.572781140 0.927149140 0.437512170
0.649633500 0.118593330 0.466936350
0.479727990 0.223328890 0.457156840
0.565143860 0.380747900 0.453672480
0.779421890 0.622271080 0.452794860
0.305273180 0.371358190 0.484163040
0.250041520 0.523939250 0.469646170
0.350428210 0.652271140 0.515044230
0.208462070 0.689815670 0.440581120
0.273341930 0.841199430 0.472949350
0.378429470 0.017869250 0.464452160
0.137959350 0.053835880 0.441254840
0.226177960 0.197559110 0.473707220
0.964489110 0.142617770 0.491773670
0.027687600 0.348642200 0.488191190
0.009378290 0.539023500 0.468649750
0.028413020 0.875779880 0.463323080
0.624974430 0.514301340 0.516156340
0.534438680 0.574605740 0.509598340
0.484072070 0.488219040 0.524343770
0.673963070 0.567220670 0.764746560
0.637911900 0.634575250 0.796479800
0.723746080 0.656156110 0.753558670
0.533205400 0.676379960 0.737818010
0.483022650 0.588245440 0.749967020
0.630441580 0.628922340 0.685320390
0.876464650 0.280611320 0.465236170
0.770230460 0.270540890 0.429661480
0.806139990 0.200326900 0.458914880
0.886831960 0.430764390 0.487975180
0.766860030 0.457587860 0.471429820
0.773515150 0.367872350 0.476869230
0.065246270 0.752200640 0.488260830
0.931986770 0.735617460 0.507568420
0.009163330 0.668327210 0.505266120
0.857691930 0.976359450 0.534042180
0.724010100 0.939402950 0.520283380
0.819889170 0.884426700 0.532723220
0.403707120 0.746828580 0.447907780
0.507391040 0.702788620 0.468097790
0.524322290 0.793258410 0.464943430
0.796825970 0.774712420 0.496781830
0.676095570 0.811195560 0.493075430
0.673954710 0.720986930 0.485041710
0.607985740 0.966359510 0.460025420
0.498092850 0.898603470 0.450725850
0.629788830 0.890062250 0.433511690
0.666846460 0.161802590 0.488709310
0.576311270 0.085456020 0.478281100
0.716222310 0.087401230 0.468868080
0.429603990 0.246709080 0.479081610
0.457178030 0.166867150 0.461122670
0.563826680 0.235786720 0.468017120
0.599581770 0.401345790 0.483063120
0.488512880 0.347565960 0.460810230
0.620901770 0.343388560 0.446803560
0.770811270 0.625146840 0.486235740
0.703081560 0.636745790 0.440851730
0.779620270 0.567351320 0.445431200
0.344334510 0.417604310 0.500685050
0.222889560 0.358999980 0.496273540
0.347415770 0.328542840 0.493658620
0.191333510 0.546197850 0.488493480
0.201440270 0.473113430 0.461594570
0.313941230 0.511534350 0.490055360
0.274428530 0.636792850 0.532161950
0.411868760 0.625925550 0.529625980
0.374520830 0.708466820 0.519222200
0.145408210 0.697611210 0.417878000
0.156389450 0.646218530 0.456428480
0.216416440 0.732457560 0.462498830
0.353375440 0.825124550 0.476996220
0.282279840 0.895624480 0.483217360
0.219677080 0.811658320 0.495705850
0.405249390 0.074340780 0.464915800
0.311003900 0.006785770 0.486385690
0.444803770 0.993289380 0.476718870
0.104593960 0.055833610 0.472379690
0.134825610 0.997744750 0.435183870
0.222145440 0.077330560 0.448465910
0.247655610 0.241213600 0.494967200
0.148293510 0.170073040 0.484576700
0.287104890 0.163379570 0.478213340
0.992376370 0.198677560 0.494532660
0.877799890 0.132273780 0.499993310
0.006401510 0.117813640 0.516163660
0.077494000 0.399448830 0.493746490
0.952736040 0.347608780 0.505914920
0.071764060 0.309401170 0.501848400
0.057469270 0.580768210 0.486491330
0.924984000 0.541731120 0.477240470
0.028714560 0.489715660 0.480170040
0.026165970 0.932737700 0.463136590
0.968929020 0.850813200 0.485831900
0.107644410 0.873395450 0.477108130
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)
0.35340659 0.01396875 0.33262451
0.04090659 0.95146875 0.33262451
0.91590659 0.82646875 0.24907759
0.19715659 0.98271875 0.29085105
0.66590659 0.57646875 0.24907759
0.97840659 0.63896875 0.24907759
0.94715659 0.73271875 0.29085105
0.82215659 0.60771875 0.20730413
0.72840659 0.38896875 0.24907759
0.69715659 0.48271875 0.29085105
0.29090659 0.20146875 0.33262451
0.16590659 0.07646875 0.24907759
0.47840659 0.13896875 0.24907759
0.32215659 0.10771875 0.20730413
0.85340659 0.01396875 0.24907759
0.38465659 0.92021875 0.20730413
0.60340659 0.76396875 0.24907759
0.00965659 0.54521875 0.29085105
0.32215659 0.60771875 0.29085105
0.10340659 0.26396875 0.24907759
0.07215659 0.35771875 0.29085105
0.94715659 0.23271875 0.20730413
0.00965659 0.04521875 0.20730413
0.88465659 0.92021875 0.29085105
0.63465659 0.67021875 0.29085105
0.38465659 0.42021875 0.29085105
0.25965659 0.29521875 0.20730413
0.13465659 0.17021875 0.29085105
0.22840659 0.88896875 0.24907759
0.10340659 0.76396875 0.33262451
0.07215659 0.85771875 0.20730413
0.79090659 0.70146875 0.33262451
0.85340659 0.51396875 0.33262451
0.54090659 0.45146875 0.33262451
0.41590659 0.32646875 0.24907759
0.60340659 0.26396875 0.33262451
0.57215659 0.35771875 0.20730413
0.44715659 0.23271875 0.29085105
0.54090659 0.95146875 0.24907759
0.50965659 0.04521875 0.29085105
0.72840659 0.88896875 0.33262451
0.69715659 0.98271875 0.20730413
0.41590659 0.82646875 0.33262451
0.29090659 0.70146875 0.24907759
0.25965659 0.79521875 0.29085105
0.57215659 0.85771875 0.29085105
0.47840659 0.63896875 0.33262451
0.44715659 0.73271875 0.20730413
0.16590659 0.57646875 0.33262451
0.13465659 0.67021875 0.20730413
0.04090659 0.45146875 0.24907759
0.35340659 0.51396875 0.24907759
0.22840659 0.38896875 0.33262451
0.19715659 0.48271875 0.20730413
0.91590659 0.32646875 0.33262451
0.88465659 0.42021875 0.20730413
0.79090659 0.20146875 0.24907759
0.75965659 0.29521875 0.29085105
0.97840659 0.13896875 0.33262451
0.66590659 0.07646875 0.33262451
0.63465659 0.17021875 0.20730413
0.82215659 0.10771875 0.29085105
0.75965659 0.79521875 0.20730413
0.50965659 0.54521875 0.20730413
0.84455873 0.87985382 0.42018616
0.89155616 0.01862217 0.43906676
0.75471343 0.13931390 0.37877088
0.93106764 0.23525224 0.34712811
0.97509335 0.13850107 0.39235501
0.74313927 0.39176828 0.37760561
0.91291422 0.49867426 0.38371961
0.94504551 0.36044427 0.38924008
0.77698369 0.59966425 0.35170270
0.88176732 0.75719317 0.40666061
0.99263142 0.64079675 0.39924031
0.00426864 0.88796811 0.36247541
0.44305029 0.72542716 0.35659788
0.67070890 0.79953308 0.38168569
0.58549444 0.65337532 0.38473275
0.41410995 0.96170340 0.36697918
0.57126835 0.06605463 0.38177468
0.67149931 0.97200124 0.35109586
0.39400098 0.19272793 0.36173657
0.53978084 0.32446690 0.36973717
0.59450951 0.21310726 0.38183436
0.40492369 0.47274044 0.42123040
0.53182456 0.54732746 0.34383735
0.63501244 0.50388786 0.41009402
0.11505337 0.28612116 0.41092957
0.23856247 0.42555808 0.38589014
0.15154871 0.54198671 0.38581834
0.19218221 0.67528284 0.34799597
0.35182104 0.61273906 0.40278622
0.10087208 0.79082090 0.38760919
0.21564889 0.92209663 0.40118379
0.32152598 0.79694889 0.38436519
0.05856527 0.03236818 0.35342055
0.20013408 0.17399119 0.37553926
0.29392821 0.05180841 0.37307240
0.33859478 0.29944005 0.40432877
0.56748990 0.59967767 0.69706019
0.87351812 0.19473663 0.39214877
0.85437971 0.41821964 0.40805448
0.91756089 0.68142725 0.43523997
0.85721598 0.93946087 0.46013071
0.55550391 0.73778906 0.39502616
0.76677272 0.79688111 0.42278775
0.55845651 0.97392467 0.38574572
0.63503709 0.14121700 0.40863924
0.46356809 0.25207699 0.39951758
0.61576124 0.40515307 0.39300652
0.53198379 0.48459592 0.44847076
0.64613675 0.57774229 0.37733639
0.32055158 0.38378430 0.42374312
0.28583439 0.51945406 0.40684514
0.31575595 0.62785045 0.45727582
0.30198296 0.69958538 0.38505469
0.22435509 0.83686086 0.41398311
0.32492615 0.98390297 0.41074334
0.16324151 0.08128213 0.38252042
0.21712838 0.23774754 0.41879039
0.98254065 0.09219886 0.44023112
0.00978633 0.32030240 0.43029010
0.02052374 0.55928755 0.40938853
0.98220346 0.83828124 0.40765139
0.54391883 0.52024897 0.50467765
0.65307458 0.62000406 0.76472236
0.55402768 0.62309812 0.73805450
0.83912564 0.24637135 0.44072186
0.81939506 0.41776830 0.46684669
0.99078942 0.71390265 0.48818633
0.80982782 0.93298205 0.51719147
0.49138296 0.74575138 0.44846766
0.72069520 0.77252569 0.47940628
0.57278114 0.92714914 0.43751217
0.64963350 0.11859333 0.46693635
0.47972799 0.22332889 0.45715684
0.56514386 0.38074790 0.45367248
0.77942189 0.62227108 0.45279486
0.30527318 0.37135819 0.48416304
0.25004152 0.52393925 0.46964617
0.35042821 0.65227114 0.51504423
0.20846207 0.68981567 0.44058112
0.27334193 0.84119943 0.47294935
0.37842947 0.01786925 0.46445216
0.13795935 0.05383588 0.44125484
0.22617796 0.19755911 0.47370722
0.96448911 0.14261777 0.49177367
0.02768760 0.34864220 0.48819119
0.00937829 0.53902350 0.46864975
0.02841302 0.87577988 0.46332308
0.62497443 0.51430134 0.51615634
0.53443868 0.57460574 0.50959834
0.48407207 0.48821904 0.52434377
0.67396307 0.56722067 0.76474656
0.63791190 0.63457525 0.79647980
0.72374608 0.65615611 0.75355867
0.53320540 0.67637996 0.73781801
0.48302265 0.58824544 0.74996702
0.63044158 0.62892234 0.68532039
0.87646465 0.28061132 0.46523617
0.77023046 0.27054089 0.42966148
0.80613999 0.20032690 0.45891488
0.88683196 0.43076439 0.48797518
0.76686003 0.45758786 0.47142982
0.77351515 0.36787235 0.47686923
0.06524627 0.75220064 0.48826083
0.93198677 0.73561746 0.50756842
0.00916333 0.66832721 0.50526612
0.85769193 0.97635945 0.53404218
0.72401010 0.93940295 0.52028338
0.81988917 0.88442670 0.53272322
0.40370712 0.74682858 0.44790778
0.50739104 0.70278862 0.46809779
0.52432229 0.79325841 0.46494343
0.79682597 0.77471242 0.49678183
0.67609557 0.81119556 0.49307543
0.67395471 0.72098693 0.48504171
0.60798574 0.96635951 0.46002542
0.49809285 0.89860347 0.45072585
0.62978883 0.89006225 0.43351169
0.66684646 0.16180259 0.48870931
0.57631127 0.08545602 0.47828110
0.71622231 0.08740123 0.46886808
0.42960399 0.24670908 0.47908161
0.45717803 0.16686715 0.46112267
0.56382668 0.23578672 0.46801712
0.59958177 0.40134579 0.48306312
0.48851288 0.34756596 0.46081023
0.62090177 0.34338856 0.44680356
0.77081127 0.62514684 0.48623574
0.70308156 0.63674579 0.44085173
0.77962027 0.56735132 0.44543120
0.34433451 0.41760431 0.50068505
0.22288956 0.35899998 0.49627354
0.34741577 0.32854284 0.49365862
0.19133351 0.54619785 0.48849348
0.20144027 0.47311343 0.46159457
0.31394123 0.51153435 0.49005536
0.27442853 0.63679285 0.53216195
0.41186876 0.62592555 0.52962598
0.37452083 0.70846682 0.51922220
0.14540821 0.69761121 0.41787800
0.15638945 0.64621853 0.45642848
0.21641644 0.73245756 0.46249883
0.35337544 0.82512455 0.47699622
0.28227984 0.89562448 0.48321736
0.21967708 0.81165832 0.49570585
0.40524939 0.07434078 0.46491580
0.31100390 0.00678577 0.48638569
0.44480377 0.99328938 0.47671887
0.10459396 0.05583361 0.47237969
0.13482561 0.99774475 0.43518387
0.22214544 0.07733056 0.44846591
0.24765561 0.24121360 0.49496720
0.14829351 0.17007304 0.48457670
0.28710489 0.16337957 0.47821334
0.99237637 0.19867756 0.49453266
0.87779989 0.13227378 0.49999331
0.00640151 0.11781364 0.51616366
0.07749400 0.39944883 0.49374649
0.95273604 0.34760878 0.50591492
0.07176406 0.30940117 0.50184840
0.05746927 0.58076821 0.48649133
0.92498400 0.54173112 0.47724047
0.02871456 0.48971566 0.48017004
0.02616597 0.93273770 0.46313659
0.96892902 0.85081320 0.48583190
0.10764441 0.87339545 0.47710813
position of ions in cartesian coordinates (Angst):
4.36488631 0.26861493 10.88580234
-2.39072415 18.29646235 10.88580234
8.90285725 15.89274936 8.15156229
-0.53734449 18.89739060 9.51868231
6.54722004 11.08532338 8.15156229
10.25397934 12.28717988 8.15156229
9.57841829 14.08996462 9.51868231
8.40059969 11.68625163 6.78444226
7.89834213 7.47975390 8.15156229
7.22278108 9.28253864 9.51868231
3.01376422 3.87418441 10.88580234
1.83594561 1.47047142 8.15156229
5.54270491 2.67232792 8.15156229
3.68932526 2.07139967 6.78444226
10.60058631 0.26861493 8.15156229
1.99159620 17.69553410 6.78444226
5.19609794 14.69089287 8.15156229
-1.54185962 10.48439513 9.51868231
2.16489969 11.68625163 9.51868231
0.48482352 5.07604091 8.15156229
-0.19073753 6.87882565 9.51868231
11.10284387 4.47511266 6.78444226
-0.01743404 0.86954317 6.78444226
8.22729620 17.69553410 9.51868231
5.87165899 12.88810812 9.51868231
3.51602178 8.08068214 9.51868231
2.33820317 5.67696915 6.78444226
1.16038456 3.27325616 9.51868231
0.13821655 17.09460586 8.15156229
-1.03960206 14.69089287 10.88580234
-1.71516310 16.49367761 6.78444226
7.72503864 13.48903637 10.88580234
9.07616073 9.88346689 10.88580234
5.36940143 8.68161039 10.88580234
4.19158282 6.27789740 8.15156229
6.72052352 5.07604091 10.88580234
6.04496247 6.87882565 6.78444226
4.86714387 4.47511266 9.51868231
3.84497585 18.29646235 8.15156229
6.21826596 0.86954317 9.51868231
6.37391655 17.09460586 10.88580234
5.69835551 18.89739060 6.78444226
2.66715725 15.89274936 10.88580234
1.48933864 13.48903637 8.15156229
0.81377760 15.29182111 9.51868231
4.52053690 16.49367761 9.51868231
4.01827934 12.28717988 10.88580234
3.34271829 14.08996462 6.78444226
0.31152004 11.08532338 10.88580234
-0.36404101 12.88810812 6.78444226
-0.86629857 8.68161039 8.15156229
2.84046073 9.88346689 8.15156229
1.66264213 7.47975390 10.88580234
0.98708108 9.28253864 6.78444226
10.42728282 6.27789740 10.88580234
9.75172178 8.08068214 6.78444226
9.24946422 3.87418441 8.15156229
8.57390317 5.67696915 9.51868231
11.77840491 2.67232792 10.88580234
8.07164561 1.47047142 10.88580234
7.39608456 3.27325616 6.78444226
9.92502526 2.07139967 9.51868231
7.04947760 15.29182111 6.78444226
4.69384038 10.48439513 6.78444226
7.85028641 16.91932845 13.75143246
11.06217727 0.35809882 14.36933785
8.98758573 2.67896505 12.39603459
10.89446790 4.52383092 11.36046166
11.73851006 2.66333457 12.84060241
8.07354392 7.53358803 12.35789880
9.86493481 9.58935837 12.55799168
10.68709965 6.93123659 12.73866010
7.86178735 11.53136598 11.51017426
8.68830369 14.56060047 13.30878178
10.42580958 12.32233178 13.06593763
-2.65404668 17.07536385 11.86273274
3.31373796 13.94974950 11.67037882
5.92702163 15.37478440 12.49142758
5.30989126 12.56421395 12.59114871
2.23244031 18.49327164 12.01012762
6.92312537 1.27021098 12.49433995
5.41104940 18.69129606 11.49031421
4.32614505 3.70610103 11.83855273
5.74257149 6.23940242 12.10038836
6.76463359 4.09798951 12.49629310
3.60865007 9.09065869 13.78560730
4.96387686 10.52494500 11.25276495
6.38321506 9.68961436 13.42114699
0.56253577 5.50202519 13.44849204
1.67774475 8.18335588 12.62902661
0.23758778 10.42224396 12.62667681
0.33794435 12.98548908 11.38886411
2.51955073 11.78279070 13.18198462
-1.15307915 15.20725176 12.68528596
-0.12189180 17.73164518 13.12954190
1.58010057 15.32509119 12.57911957
0.63170515 0.62243052 11.56639434
1.96547893 3.34579907 12.29027336
3.50774015 0.99626038 12.20954043
3.30980280 5.75814350 13.23246766
5.24906559 11.53162404 22.81268884
10.30027088 3.74472774 12.83385280
9.38022168 8.04223985 13.35439897
9.36569863 13.10364426 14.24409850
7.82640702 18.06555437 15.05869775
4.67850244 14.18746518 12.92802114
7.13315741 15.32378780 13.83657469
3.99538317 18.72828304 12.62430018
7.48925195 2.71556110 13.37353641
5.01279786 4.84736588 13.07501184
6.44415333 7.79097358 12.86192438
5.15712181 9.31863606 14.67710256
6.29677962 11.10981318 12.34908804
2.82762577 7.38005846 13.86784109
1.98101690 9.98894777 13.31482090
2.02369619 12.07337826 14.96526576
1.63321860 13.45281972 12.60168484
0.24655787 16.09258656 13.54842524
1.05251029 18.92016280 13.44239729
1.78803305 1.56303129 12.51874579
1.98303802 4.57181480 13.70575309
11.97255686 1.77295678 14.40744386
-0.85450510 6.15932032 14.08210410
-1.44922472 10.75493399 13.39805842
9.69365751 16.11990005 13.34120704
5.19726763 10.00423366 16.51658545
6.25445423 11.92249450 25.02706868
5.00976739 11.98199236 24.15430962
9.71392193 4.73764811 14.42350431
8.94529019 8.03356072 15.27849162
10.17994826 13.72813659 15.97687402
7.25516328 17.94096858 16.92612524
3.85454849 14.34057824 14.67700111
6.63276228 14.85544029 15.68952933
4.31664299 17.82880345 14.31846079
7.74026582 2.28051462 15.28142593
5.30198311 4.29454843 14.96137190
5.88729146 7.32166939 14.84733925
7.82327026 11.96608863 14.81861738
2.67496809 7.14110804 15.84520381
1.52095503 10.07519665 15.37011021
2.38165276 12.54298090 16.85585252
0.49666856 13.26495109 14.41889831
0.84426470 16.17601598 15.47821338
4.66506461 0.34362039 15.20012584
1.55640865 1.03524803 14.44094715
2.21842749 3.79900319 15.50301619
11.59370913 2.74249749 16.09427690
-0.71765504 6.70428628 15.97703308
-1.52644201 10.36526231 15.33750037
-2.31577236 16.84098779 15.16317444
6.22627787 9.88986249 16.89224854
4.91331118 11.04949825 16.67762487
4.54854923 9.38830759 17.16019856
6.67589164 10.90748554 25.02786067
6.02092899 12.20269417 26.06639441
7.02560455 12.61768772 24.66171459
4.58763601 13.00658637 24.14657001
4.23049589 11.31178564 24.54417066
5.94499852 12.09399039 22.42848040
10.07519909 5.39607260 15.22578414
8.78101326 5.20242121 14.06153126
9.44292737 3.85222697 15.01890728
9.74669960 8.28347168 15.96996372
8.16870090 8.79927907 15.42848372
8.52522880 7.07407637 15.60649929
-1.47963545 14.46459560 15.97931218
9.38039166 14.14570595 16.61119168
-1.92335063 12.85173437 16.53584431
7.71984450 18.77510314 17.47759842
6.16531980 18.06444059 17.02731418
7.52868043 17.00726358 17.43443282
2.75782380 14.36129247 14.65867792
4.18517872 13.51441708 15.31943637
4.12050619 15.25412436 15.21620363
7.57555255 14.89749046 16.25817895
5.95864378 15.59905044 16.13687960
6.20697694 13.86436519 15.87396004
4.63614705 18.58280726 15.05525192
3.47220695 17.27987867 14.75090489
5.14068110 17.11563354 14.18753708
7.82319693 3.11141590 15.99398959
6.92686569 1.64329396 15.65270556
8.66582158 1.68069978 15.34464565
4.60558394 4.74414256 15.67890385
5.19289698 3.20880589 15.09116162
6.31282944 4.53410881 15.31679629
6.25398051 7.71776071 15.80920673
5.03276265 6.68359050 15.08093640
6.69657373 6.60326034 14.62254011
7.70711601 12.02138864 15.91303706
6.82706823 12.24443301 14.42775457
7.99318651 10.90999790 14.57762688
3.02112003 8.03040724 16.38591963
1.68520736 6.90346332 16.24154414
3.33108282 6.31778154 16.15596566
0.72092079 10.50322294 15.98692612
1.06978976 9.09783118 15.10660549
2.35569456 9.83665410 16.03804177
1.48102136 12.24533796 17.41606414
3.22822622 12.03636300 17.33306945
2.51078920 13.62360719 16.99258494
-0.31346879 13.41485702 13.67589331
-0.01982872 12.42659100 14.93753486
0.46586192 14.08494201 15.13619921
1.89140453 15.86690079 15.61065529
0.78979907 17.22259357 15.81425454
0.26505533 15.60794918 16.22296535
4.82737327 1.42955119 15.21529939
3.85796524 0.13048835 15.91794448
2.51893427 19.10066068 15.60157846
1.13420475 1.07366379 15.45957011
-1.36051112 19.18633613 14.24226251
2.53469527 1.48704377 14.67694384
2.35318781 4.63846611 16.19879155
1.33090030 3.27045420 15.85874166
3.08247994 3.14174076 15.65048798
11.77058435 3.82051065 16.18457036
10.54411048 2.54358563 16.36328106
-0.27936046 2.26552141 16.89248810
-0.25140135 7.68128273 16.15884138
10.82214482 6.68441392 16.55707759
-0.04831982 5.94969289 16.42399259
-1.05395357 11.16800072 15.92140176
9.88418791 10.41732904 15.61864886
-1.13495939 9.41708715 15.71452490
-2.51745213 17.93626981 15.15707118
9.48989858 16.36088593 15.89982059
-1.32037623 16.79513591 15.61431777
--------------------------------------------------------------------------------------------------------
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 4126964. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31080. 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 1909
Maximum index for augmentation-charges 4744 (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 : 2812
total energy-change (2. order) : 0.1187404E+05 (-0.3891075E+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 = 498925.64253319
-Hartree energ DENC = -590064.13132662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.03314655
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = -0.03229764
eigenvalues EBANDS = -4995.53495734
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11874.03890728 eV
energy without entropy = 11874.07120491 energy(sigma->0) = 11874.04967315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3124
total energy-change (2. order) :-0.1063644E+05 (-0.1024074E+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 = 498925.64253319
-Hartree energ DENC = -590064.13132662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.03314655
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = -0.00748806
eigenvalues EBANDS = -15632.00378415
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1237.59489004 eV
energy without entropy = 1237.60237810 energy(sigma->0) = 1237.59738606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3446
total energy-change (2. order) :-0.2345780E+04 (-0.2297695E+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 = 498925.64253319
-Hartree energ DENC = -590064.13132662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.03314655
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.05751639
eigenvalues EBANDS = -17977.84915996
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1108.18548132 eV
energy without entropy = -1108.24299771 energy(sigma->0) = -1108.20465345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.2344523E+03 (-0.2307175E+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 = 498925.64253319
-Hartree energ DENC = -590064.13132662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.03314655
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.08716538
eigenvalues EBANDS = -18212.33112072
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1342.63779310 eV
energy without entropy = -1342.72495847 energy(sigma->0) = -1342.66684822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.1216806E+02 (-0.1210995E+02)
number of electron 1092.0001758 magnetization
augmentation part 330.4681148 magnetization
Broyden mixing:
rms(total) = 0.67134E+01 rms(broyden)= 0.67105E+01
rms(prec ) = 0.69850E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -590064.13132662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.03314655
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.08197907
eigenvalues EBANDS = -18224.49399548
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1354.80585416 eV
energy without entropy = -1354.88783323 energy(sigma->0) = -1354.83318052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) : 0.1432793E+03 (-0.4294674E+02)
number of electron 1092.0001746 magnetization
augmentation part 326.1338004 magnetization
Broyden mixing:
rms(total) = 0.32805E+01 rms(broyden)= 0.32788E+01
rms(prec ) = 0.33444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -591345.60784521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.70528451
PAW double counting = 100929.81815091 -115434.87825020
entropy T*S EENTRO = -0.01267102
eigenvalues EBANDS = -16847.44844110
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1211.52656328 eV
energy without entropy = -1211.51389226 energy(sigma->0) = -1211.52233961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.1841653E+01 (-0.1005727E+02)
number of electron 1092.0001735 magnetization
augmentation part 323.2165933 magnetization
Broyden mixing:
rms(total) = 0.19025E+01 rms(broyden)= 0.19018E+01
rms(prec ) = 0.19473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -591389.35848636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3373.97132433
PAW double counting = 115335.51887134 -129857.94290840
entropy T*S EENTRO = 0.02677747
eigenvalues EBANDS = -16797.79769783
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1209.68491062 eV
energy without entropy = -1209.71168810 energy(sigma->0) = -1209.69383645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.2120836E+01 (-0.1958691E+01)
number of electron 1092.0001738 magnetization
augmentation part 324.1708244 magnetization
Broyden mixing:
rms(total) = 0.98838E+00 rms(broyden)= 0.98823E+00
rms(prec ) = 0.10348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.8666 0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -591627.23179204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3376.00306512
PAW double counting = 120306.52886748 -134868.21545605
entropy T*S EENTRO = -0.02829366
eigenvalues EBANDS = -16520.51767449
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1207.56407482 eV
energy without entropy = -1207.53578115 energy(sigma->0) = -1207.55464360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.9012653E+00 (-0.5738573E+00)
number of electron 1092.0001737 magnetization
augmentation part 323.9010020 magnetization
Broyden mixing:
rms(total) = 0.43597E+00 rms(broyden)= 0.43587E+00
rms(prec ) = 0.53645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
2.2066 1.0162 1.0162 0.6785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -591751.50046321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3384.91071283
PAW double counting = 125828.00582063 -140413.07093229
entropy T*S EENTRO = 0.00479825
eigenvalues EBANDS = -16380.90995453
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1206.66280949 eV
energy without entropy = -1206.66760775 energy(sigma->0) = -1206.66440891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.4145165E+00 (-0.2809337E+00)
number of electron 1092.0001737 magnetization
augmentation part 323.8304956 magnetization
Broyden mixing:
rms(total) = 0.25290E+00 rms(broyden)= 0.25282E+00
rms(prec ) = 0.34879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
2.2517 1.0198 1.0198 0.9142 0.4995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -591911.13265489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3388.86090145
PAW double counting = 127669.46822513 -142261.20930278
entropy T*S EENTRO = -0.03133345
eigenvalues EBANDS = -16218.10133724
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1206.24829295 eV
energy without entropy = -1206.21695950 energy(sigma->0) = -1206.23784846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.2710244E+00 (-0.1454779E+00)
number of electron 1092.0001735 magnetization
augmentation part 323.6931370 magnetization
Broyden mixing:
rms(total) = 0.15561E+00 rms(broyden)= 0.15555E+00
rms(prec ) = 0.18006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
2.1723 1.4992 0.8904 0.8904 0.7467 0.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -591977.07773950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3389.81096810
PAW double counting = 127928.75139455 -142521.60404406
entropy T*S EENTRO = 0.00181940
eigenvalues EBANDS = -16151.75687591
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.97726860 eV
energy without entropy = -1205.97908799 energy(sigma->0) = -1205.97787506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.2987338E-01 (-0.4329593E-01)
number of electron 1092.0001735 magnetization
augmentation part 323.6384245 magnetization
Broyden mixing:
rms(total) = 0.11361E+00 rms(broyden)= 0.11358E+00
rms(prec ) = 0.12300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
2.0703 1.6953 1.0200 0.8615 0.8615 0.6119 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -592005.96124187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3389.81804028
PAW double counting = 127686.05522350 -142279.42861393
entropy T*S EENTRO = -0.00491918
eigenvalues EBANDS = -16122.32309284
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.94739521 eV
energy without entropy = -1205.94247603 energy(sigma->0) = -1205.94575549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.8993477E-02 (-0.1038589E-01)
number of electron 1092.0001736 magnetization
augmentation part 323.6777306 magnetization
Broyden mixing:
rms(total) = 0.76715E-01 rms(broyden)= 0.76708E-01
rms(prec ) = 0.85547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
2.0278 2.0278 1.2117 1.0089 1.0089 0.7988 0.5713 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -592047.40463677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3389.99318589
PAW double counting = 127434.00721737 -142027.47573253
entropy T*S EENTRO = -0.00647708
eigenvalues EBANDS = -16080.94916744
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.93840174 eV
energy without entropy = -1205.93192466 energy(sigma->0) = -1205.93624271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4157527E-02 (-0.5987792E-02)
number of electron 1092.0001736 magnetization
augmentation part 323.6852249 magnetization
Broyden mixing:
rms(total) = 0.50952E-01 rms(broyden)= 0.50939E-01
rms(prec ) = 0.63151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.4426 2.4426 1.2567 0.9655 0.9655 0.6805 0.6805 0.5996 0.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -592093.95379651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.30036007
PAW double counting = 127192.98710159 -141785.98082546
entropy T*S EENTRO = -0.00603710
eigenvalues EBANDS = -16035.17825563
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.93424421 eV
energy without entropy = -1205.92820711 energy(sigma->0) = -1205.93223184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.6470484E-02 (-0.3420973E-02)
number of electron 1092.0001736 magnetization
augmentation part 323.7007697 magnetization
Broyden mixing:
rms(total) = 0.33182E-01 rms(broyden)= 0.33174E-01
rms(prec ) = 0.41575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
2.6404 2.6404 1.2368 0.9403 0.9403 0.8693 0.8693 0.5935 0.4132 0.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -592139.48388029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.54199529
PAW double counting = 126973.30508908 -141566.11891140
entropy T*S EENTRO = -0.00529533
eigenvalues EBANDS = -15990.06397989
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.92777373 eV
energy without entropy = -1205.92247840 energy(sigma->0) = -1205.92600862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.1896805E-02 (-0.1500149E-02)
number of electron 1092.0001736 magnetization
augmentation part 323.7142521 magnetization
Broyden mixing:
rms(total) = 0.23807E-01 rms(broyden)= 0.23801E-01
rms(prec ) = 0.28935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
2.9072 2.4095 1.2759 1.0221 1.0221 0.9204 0.9204 0.7663 0.6045 0.4114
0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -592169.81023193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.69507184
PAW double counting = 126895.50997998 -141488.31740887
entropy T*S EENTRO = -0.00573046
eigenvalues EBANDS = -15959.89476631
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.92587692 eV
energy without entropy = -1205.92014646 energy(sigma->0) = -1205.92396677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.3296330E-02 (-0.1249618E-02)
number of electron 1092.0001736 magnetization
augmentation part 323.7121100 magnetization
Broyden mixing:
rms(total) = 0.16268E-01 rms(broyden)= 0.16255E-01
rms(prec ) = 0.20966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
2.9038 2.3773 1.0201 1.0201 1.1578 0.9902 0.9902 0.7927 0.7927 0.5842
0.4130 0.3937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 498925.64253319
-Hartree energ DENC = -592188.64865155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.83327763
PAW double counting = 126940.30829677 -141533.02513376
entropy T*S EENTRO = -0.00514344
eigenvalues EBANDS = -15941.28902772
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.92917325 eV
energy without entropy = -1205.92402981 energy(sigma->0) = -1205.92745877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------