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 2023.09.06 01:05:54
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 1.58 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 2.08 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 2.16 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 1.89 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 0.754 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 0.745 0.394 0.379- 103 1.73 111 1.73
71 0.915 0.500 0.386- 103 1.80 124 1.85 33 1.87
72 0.944 0.361 0.392- 123 1.81 103 1.82 55 1.98
73 0.775 0.599 0.355- 113 1.81 32 2.08 33 2.14
74 0.883 0.758 0.410- 107 1.81 125 1.85 104 1.86
75 0.994 0.642 0.402- 124 1.71 104 1.77
76 0.005 0.889 0.365- 2 1.58 125 1.76
77 0.444 0.726 0.359- 106 1.87 47 1.97 117 1.99 43 2.19
78 0.671 0.801 0.384- 106 1.78 107 1.81
79 0.587 0.655 0.387- 106 1.76 113 1.77 47 2.16
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 1.86 111 1.86 36 1.94
85 0.595 0.214 0.385- 109 1.79 36 1.89 110 1.99
86 0.406 0.472 0.425- 112 1.79 114 1.88 115 1.92
87 0.532 0.547 0.347- 113 1.82 34 1.92 47 2.04
88 0.634 0.504 0.414- 112 1.79 113 1.80 111 1.99
89 0.115 0.287 0.413- 123 1.69 121 1.72
90 0.240 0.428 0.389- 114 1.87 53 1.89 115 1.94
91 0.153 0.543 0.389- 49 1.86 124 1.88 115 1.94
92 0.193 0.676 0.351- 117 1.83 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 1.87 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 0.053 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 0.571 0.595 0.628- 160 0.98 128 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 1.73 71 1.80 72 1.82 130 1.97
104 0.920 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 0.557 0.738 0.398- 79 1.76 78 1.78 77 1.87 133 1.94 47 2.87
107 0.768 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 67 1.79 85 1.79 136 1.97 60 2.84
110 0.463 0.253 0.402- 83 1.82 84 1.86 100 1.93 137 1.99 85 1.99 36 2.78
111 0.617 0.405 0.395- 70 1.73 84 1.86 88 1.99 138 2.10 34 2.42 112 2.69
112 0.532 0.481 0.452- 88 1.79 86 1.79 126 1.98 138 2.13 111 2.69
113 0.646 0.578 0.381- 79 1.77 88 1.80 73 1.81 87 1.82
114 0.319 0.384 0.427- 100 1.81 90 1.87 86 1.88 140 1.99 115 2.79
115 0.288 0.520 0.410- 93 1.88 86 1.92 90 1.94 91 1.94 141 2.11 116 2.67 114 2.79
116 0.315 0.629 0.460- 93 1.88 142 1.98 143 2.01 141 2.10 115 2.67 117 2.77
117 0.302 0.700 0.388- 92 1.83 96 1.87 77 1.99 93 1.99 143 2.14 116 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 0.239 0.422- 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 0.009 0.321 0.433- 89 1.69 72 1.81 149 1.97
124 0.022 0.561 0.412- 75 1.71 71 1.85 91 1.88 150 1.98
125 0.983 0.840 0.411- 76 1.76 74 1.85 94 1.98 151 2.01 65 2.05 107 2.73
126 0.536 0.502 0.511- 153 1.10 152 1.11 154 1.11 112 1.98
127 0.658 0.616 0.696- 155 1.10 156 1.10 157 1.10 128 1.52
128 0.558 0.619 0.669- 159 1.10 158 1.10 101 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 0.993 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- 182 1.10 183 1.10 184 1.10 109 1.97
137 0.476 0.222 0.459- 185 1.10 187 1.10 186 1.10 110 1.99
138 0.569 0.378 0.456- 189 1.09 188 1.10 190 1.11 111 2.10 112 2.13
139 0.781 0.624 0.455- 193 1.10 191 1.10 192 1.11 104 2.00
140 0.300 0.370 0.486- 195 1.09 194 1.10 196 1.10 114 1.99
141 0.251 0.525 0.473- 199 1.10 197 1.10 198 1.11 116 2.10 115 2.11
142 0.346 0.654 0.518- 202 1.10 201 1.10 200 1.11 116 1.98
143 0.209 0.691 0.443- 205 1.09 203 1.11 204 1.11 116 2.01 117 2.14
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- 212 1.10 214 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 1.97
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 0.619 0.503 0.523- 126 1.11
153 0.507 0.549 0.524- 126 1.10
154 0.484 0.457 0.526- 126 1.11
155 0.680 0.564 0.695- 127 1.10
156 0.642 0.629 0.728- 127 1.10
157 0.728 0.653 0.685- 127 1.10
158 0.538 0.673 0.669- 128 1.10
159 0.487 0.585 0.681- 128 1.10
160 0.635 0.623 0.616- 101 0.98
161 0.876 0.281 0.468- 129 1.10
162 0.770 0.271 0.432- 129 1.10
163 0.806 0.200 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 0.369 0.480- 130 1.10
167 0.067 0.754 0.492- 131 1.10
168 0.933 0.736 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 0.818 0.885 0.536- 132 1.10
173 0.404 0.748 0.450- 133 1.10
174 0.506 0.702 0.471- 133 1.10
175 0.525 0.793 0.468- 133 1.09
176 0.797 0.775 0.499- 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 0.471- 136 1.10
185 0.427 0.245 0.481- 137 1.10
186 0.450 0.165 0.462- 137 1.10
187 0.560 0.231 0.471- 137 1.10
188 0.608 0.398 0.484- 138 1.10
189 0.491 0.347 0.464- 138 1.09
190 0.620 0.339 0.447- 138 1.11
191 0.772 0.626 0.489- 139 1.10
192 0.706 0.640 0.443- 139 1.11
193 0.781 0.569 0.448- 139 1.10
194 0.325 0.417 0.505- 140 1.10
195 0.218 0.349 0.496- 140 1.09
196 0.351 0.332 0.497- 140 1.10
197 0.192 0.548 0.492- 141 1.10
198 0.202 0.475 0.465- 141 1.11
199 0.315 0.513 0.493- 141 1.10
200 0.265 0.646 0.533- 142 1.11
201 0.396 0.623 0.536- 142 1.10
202 0.380 0.709 0.523- 142 1.10
203 0.146 0.699 0.420- 143 1.11
204 0.156 0.647 0.459- 143 1.11
205 0.215 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 0.241 0.498- 147 1.10
216 0.146 0.173 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
0.845307500 0.880760630 0.423151210
0.891646640 0.019622270 0.442054940
0.754413850 0.139786890 0.381356030
0.930872600 0.235731000 0.349808010
0.975167380 0.139223750 0.395144870
0.744778890 0.393964480 0.379263730
0.914616210 0.499729110 0.386331300
0.944415740 0.360638490 0.392042040
0.775203740 0.599414630 0.354811160
0.883293780 0.758483450 0.409649910
0.993973540 0.642045430 0.401527440
0.004622770 0.888848000 0.365379040
0.443721090 0.726194940 0.359341650
0.671429440 0.800742090 0.384471260
0.587080020 0.654623330 0.387210220
0.414259510 0.962293880 0.369735820
0.570947570 0.066840680 0.384574940
0.671782610 0.972830310 0.353926260
0.394949060 0.193125120 0.364141010
0.540327560 0.325222390 0.372013990
0.595152330 0.214327560 0.384929450
0.405799380 0.471982230 0.424929460
0.531853390 0.547478160 0.347235250
0.634131170 0.503511010 0.414004420
0.115175770 0.287299490 0.413116980
0.239900530 0.427642510 0.388769190
0.153142800 0.543114030 0.388554950
0.193342700 0.676042100 0.350531790
0.353084170 0.613583720 0.406050940
0.101682690 0.791818270 0.390356190
0.215916700 0.922907380 0.404132950
0.322408090 0.797852530 0.387048340
0.058965650 0.033158450 0.356095130
0.201085040 0.174886270 0.378419760
0.294298330 0.052532850 0.375849670
0.338868330 0.300220690 0.406808210
0.571075800 0.595316570 0.628111540
0.873201820 0.195199810 0.394773230
0.855180790 0.419468120 0.410550200
0.919821570 0.682784380 0.437878790
0.857423350 0.940391490 0.463019190
0.556544930 0.738235350 0.397723410
0.767753610 0.797727770 0.425531560
0.558658270 0.974784560 0.388534360
0.634987880 0.141834330 0.411445520
0.463343580 0.252927140 0.402058170
0.616948850 0.405322130 0.395427790
0.531912540 0.481204590 0.452194760
0.645785970 0.578019790 0.380843040
0.319481060 0.383982650 0.426577230
0.288248340 0.520102540 0.410201840
0.315345110 0.629488920 0.460335770
0.302346470 0.700471070 0.387736480
0.225320570 0.837707620 0.416660160
0.325267230 0.984702570 0.413529630
0.163620880 0.082076590 0.385232250
0.217086290 0.238916460 0.421561900
0.982834020 0.093074900 0.443057320
0.009477900 0.320597350 0.432974540
0.022296510 0.560565640 0.412009780
0.983247320 0.839555700 0.410653790
0.535743160 0.502425690 0.511263840
0.657515490 0.616156430 0.695531200
0.558395310 0.619389420 0.669039420
0.838843280 0.246589110 0.443472790
0.820430120 0.419434860 0.469322850
0.992994250 0.715124580 0.490944950
0.810483870 0.934230860 0.520127540
0.491697580 0.746075050 0.451169970
0.721097610 0.773476310 0.482112560
0.573222050 0.927700750 0.440169760
0.649718440 0.118955990 0.469704550
0.476144370 0.221726870 0.459382930
0.568588620 0.378155840 0.455628130
0.781315850 0.623926750 0.455279120
0.299898950 0.370034040 0.486469550
0.250668270 0.525472560 0.472712550
0.345919280 0.654410640 0.518192050
0.208698320 0.691063250 0.442915050
0.274081250 0.841850410 0.475622950
0.378546530 0.017583610 0.467438400
0.138010060 0.054557870 0.443940740
0.224811550 0.198437690 0.476404180
0.963671970 0.142898400 0.494739740
0.026396700 0.348998790 0.490840340
0.010161450 0.540579270 0.471315190
0.029078950 0.876828360 0.466377450
0.618805420 0.502536220 0.523355790
0.506851230 0.548546420 0.523657790
0.484217190 0.457280230 0.525793620
0.679807460 0.563641850 0.694636640
0.642445180 0.629214750 0.727547200
0.727826260 0.653385210 0.684775000
0.538119110 0.672616060 0.668646950
0.487263320 0.584870400 0.681283620
0.635403130 0.623401010 0.616443670
0.876327080 0.280745300 0.468002280
0.769878580 0.270772200 0.432476540
0.806004460 0.200425950 0.461599180
0.888228590 0.432899850 0.490269710
0.767697800 0.459162090 0.473966890
0.775331100 0.369448870 0.479621410
0.067098160 0.753734370 0.491603450
0.932972080 0.736470940 0.509920210
0.011058180 0.669550990 0.508096650
0.860208550 0.976822910 0.537008980
0.725416910 0.942338060 0.523336250
0.818441180 0.885200780 0.535526310
0.404195080 0.748225260 0.450409320
0.505875890 0.702245390 0.470549450
0.525004250 0.792736410 0.468433420
0.797126040 0.775176800 0.499490490
0.677359390 0.812654570 0.495694890
0.673312420 0.722276950 0.487809920
0.607496710 0.966767910 0.462905880
0.498785350 0.898430610 0.453157910
0.631082040 0.891181990 0.436052040
0.667624060 0.161996690 0.491569010
0.576162570 0.086075680 0.481060690
0.715945450 0.087458530 0.471478050
0.426514570 0.245196960 0.481458870
0.449865680 0.165288130 0.461956380
0.559890510 0.231405560 0.470876790
0.607827720 0.397738740 0.484360620
0.490843150 0.347220640 0.464213840
0.620269120 0.339200610 0.447084550
0.771868930 0.626121690 0.488765910
0.705962070 0.639691070 0.443140130
0.780654720 0.569012100 0.447571840
0.325204250 0.417155530 0.504519850
0.217723300 0.349055720 0.496482560
0.351041430 0.332267350 0.496630670
0.191998750 0.547647440 0.491646420
0.201557560 0.474823770 0.464760960
0.314653040 0.513164450 0.493097580
0.265354420 0.646176920 0.533127110
0.396138300 0.623061920 0.535625760
0.379800610 0.709317590 0.522630430
0.146079960 0.698659340 0.419989340
0.156319340 0.647311090 0.458535870
0.215444970 0.733812810 0.464737790
0.354343280 0.826147270 0.479731620
0.282349430 0.896185710 0.485969670
0.220645710 0.812002610 0.498324870
0.407414410 0.073783980 0.468419950
0.310339460 0.007020610 0.489072600
0.443351450 0.991586890 0.479771040
0.105575100 0.057283690 0.475163170
0.133990560 0.998380730 0.438005530
0.222611860 0.077535240 0.450908700
0.248943050 0.241380800 0.497878450
0.145810440 0.172551250 0.487143060
0.283197990 0.162502250 0.480692680
0.990413000 0.199010510 0.497904620
0.876867800 0.131699890 0.502717960
0.005733940 0.118013710 0.519060280
0.078013160 0.399099180 0.496544240
0.951018610 0.349354620 0.508060330
0.067890950 0.308999060 0.505041060
0.058196560 0.582335770 0.489157730
0.925713700 0.543206570 0.479908030
0.029628750 0.491316750 0.482867440
0.026543670 0.933742350 0.466389390
0.969598760 0.851633320 0.488816420
0.108350320 0.874472120 0.480118170
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
0.84530750 0.88076063 0.42315121
0.89164664 0.01962227 0.44205494
0.75441385 0.13978689 0.38135603
0.93087260 0.23573100 0.34980801
0.97516738 0.13922375 0.39514487
0.74477889 0.39396448 0.37926373
0.91461621 0.49972911 0.38633130
0.94441574 0.36063849 0.39204204
0.77520374 0.59941463 0.35481116
0.88329378 0.75848345 0.40964991
0.99397354 0.64204543 0.40152744
0.00462277 0.88884800 0.36537904
0.44372109 0.72619494 0.35934165
0.67142944 0.80074209 0.38447126
0.58708002 0.65462333 0.38721022
0.41425951 0.96229388 0.36973582
0.57094757 0.06684068 0.38457494
0.67178261 0.97283031 0.35392626
0.39494906 0.19312512 0.36414101
0.54032756 0.32522239 0.37201399
0.59515233 0.21432756 0.38492945
0.40579938 0.47198223 0.42492946
0.53185339 0.54747816 0.34723525
0.63413117 0.50351101 0.41400442
0.11517577 0.28729949 0.41311698
0.23990053 0.42764251 0.38876919
0.15314280 0.54311403 0.38855495
0.19334270 0.67604210 0.35053179
0.35308417 0.61358372 0.40605094
0.10168269 0.79181827 0.39035619
0.21591670 0.92290738 0.40413295
0.32240809 0.79785253 0.38704834
0.05896565 0.03315845 0.35609513
0.20108504 0.17488627 0.37841976
0.29429833 0.05253285 0.37584967
0.33886833 0.30022069 0.40680821
0.57107580 0.59531657 0.62811154
0.87320182 0.19519981 0.39477323
0.85518079 0.41946812 0.41055020
0.91982157 0.68278438 0.43787879
0.85742335 0.94039149 0.46301919
0.55654493 0.73823535 0.39772341
0.76775361 0.79772777 0.42553156
0.55865827 0.97478456 0.38853436
0.63498788 0.14183433 0.41144552
0.46334358 0.25292714 0.40205817
0.61694885 0.40532213 0.39542779
0.53191254 0.48120459 0.45219476
0.64578597 0.57801979 0.38084304
0.31948106 0.38398265 0.42657723
0.28824834 0.52010254 0.41020184
0.31534511 0.62948892 0.46033577
0.30234647 0.70047107 0.38773648
0.22532057 0.83770762 0.41666016
0.32526723 0.98470257 0.41352963
0.16362088 0.08207659 0.38523225
0.21708629 0.23891646 0.42156190
0.98283402 0.09307490 0.44305732
0.00947790 0.32059735 0.43297454
0.02229651 0.56056564 0.41200978
0.98324732 0.83955570 0.41065379
0.53574316 0.50242569 0.51126384
0.65751549 0.61615643 0.69553120
0.55839531 0.61938942 0.66903942
0.83884328 0.24658911 0.44347279
0.82043012 0.41943486 0.46932285
0.99299425 0.71512458 0.49094495
0.81048387 0.93423086 0.52012754
0.49169758 0.74607505 0.45116997
0.72109761 0.77347631 0.48211256
0.57322205 0.92770075 0.44016976
0.64971844 0.11895599 0.46970455
0.47614437 0.22172687 0.45938293
0.56858862 0.37815584 0.45562813
0.78131585 0.62392675 0.45527912
0.29989895 0.37003404 0.48646955
0.25066827 0.52547256 0.47271255
0.34591928 0.65441064 0.51819205
0.20869832 0.69106325 0.44291505
0.27408125 0.84185041 0.47562295
0.37854653 0.01758361 0.46743840
0.13801006 0.05455787 0.44394074
0.22481155 0.19843769 0.47640418
0.96367197 0.14289840 0.49473974
0.02639670 0.34899879 0.49084034
0.01016145 0.54057927 0.47131519
0.02907895 0.87682836 0.46637745
0.61880542 0.50253622 0.52335579
0.50685123 0.54854642 0.52365779
0.48421719 0.45728023 0.52579362
0.67980746 0.56364185 0.69463664
0.64244518 0.62921475 0.72754720
0.72782626 0.65338521 0.68477500
0.53811911 0.67261606 0.66864695
0.48726332 0.58487040 0.68128362
0.63540313 0.62340101 0.61644367
0.87632708 0.28074530 0.46800228
0.76987858 0.27077220 0.43247654
0.80600446 0.20042595 0.46159918
0.88822859 0.43289985 0.49026971
0.76769780 0.45916209 0.47396689
0.77533110 0.36944887 0.47962141
0.06709816 0.75373437 0.49160345
0.93297208 0.73647094 0.50992021
0.01105818 0.66955099 0.50809665
0.86020855 0.97682291 0.53700898
0.72541691 0.94233806 0.52333625
0.81844118 0.88520078 0.53552631
0.40419508 0.74822526 0.45040932
0.50587589 0.70224539 0.47054945
0.52500425 0.79273641 0.46843342
0.79712604 0.77517680 0.49949049
0.67735939 0.81265457 0.49569489
0.67331242 0.72227695 0.48780992
0.60749671 0.96676791 0.46290588
0.49878535 0.89843061 0.45315791
0.63108204 0.89118199 0.43605204
0.66762406 0.16199669 0.49156901
0.57616257 0.08607568 0.48106069
0.71594545 0.08745853 0.47147805
0.42651457 0.24519696 0.48145887
0.44986568 0.16528813 0.46195638
0.55989051 0.23140556 0.47087679
0.60782772 0.39773874 0.48436062
0.49084315 0.34722064 0.46421384
0.62026912 0.33920061 0.44708455
0.77186893 0.62612169 0.48876591
0.70596207 0.63969107 0.44314013
0.78065472 0.56901210 0.44757184
0.32520425 0.41715553 0.50451985
0.21772330 0.34905572 0.49648256
0.35104143 0.33226735 0.49663067
0.19199875 0.54764744 0.49164642
0.20155756 0.47482377 0.46476096
0.31465304 0.51316445 0.49309758
0.26535442 0.64617692 0.53312711
0.39613830 0.62306192 0.53562576
0.37980061 0.70931759 0.52263043
0.14607996 0.69865934 0.41998934
0.15631934 0.64731109 0.45853587
0.21544497 0.73381281 0.46473779
0.35434328 0.82614727 0.47973162
0.28234943 0.89618571 0.48596967
0.22064571 0.81200261 0.49832487
0.40741441 0.07378398 0.46841995
0.31033946 0.00702061 0.48907260
0.44335145 0.99158689 0.47977104
0.10557510 0.05728369 0.47516317
0.13399056 0.99838073 0.43800553
0.22261186 0.07753524 0.45090870
0.24894305 0.24138080 0.49787845
0.14581044 0.17255125 0.48714306
0.28319799 0.16250225 0.48069268
0.99041300 0.19901051 0.49790462
0.87686780 0.13169989 0.50271796
0.00573394 0.11801371 0.51906028
0.07801316 0.39909918 0.49654424
0.95101861 0.34935462 0.50806033
0.06789095 0.30899906 0.50504106
0.05819656 0.58233577 0.48915773
0.92571370 0.54320657 0.47990803
0.02962875 0.49131675 0.48286744
0.02654367 0.93374235 0.46638939
0.96959876 0.85163332 0.48881642
0.10835032 0.87447212 0.48011817
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
7.85685990 16.93676614 13.84846965
11.06025653 0.37733044 14.46713202
8.98240747 2.68806051 12.48063879
10.89057581 4.53303733 11.44816674
11.73722997 2.67723149 12.93190616
8.08729639 7.57582031 12.41216409
9.88294493 9.60964283 12.64346446
10.67865338 6.93497138 12.83035984
7.84034994 11.52656586 11.61190483
8.70340691 14.58541217 13.40661260
10.43874066 12.34634352 13.14078853
-2.65231283 17.09228387 11.95775984
3.31976292 13.96451368 11.76017418
5.93232168 15.39803331 12.58259093
5.32586067 12.58821282 12.67222887
2.23250525 18.50462640 12.10034418
6.91672824 1.28532649 12.58598406
5.41205483 18.70723883 11.58294471
4.33675796 3.71373888 11.91724283
5.74708647 6.25393027 12.17490185
6.76892994 4.12145552 12.59758611
3.62188282 9.07607854 13.90666644
4.96377695 10.52784292 11.36396803
6.37337335 9.68236764 13.54912265
0.56046972 5.52468413 13.52007940
1.68807711 8.22343885 12.72324928
0.25403128 10.44392199 12.71623785
0.35010241 13.00008942 11.47185389
2.53272849 11.79903327 13.28882911
-1.14601054 15.22643089 12.77518703
-0.12102369 17.74723566 13.22605905
1.58834665 15.34246792 12.66693102
0.63428903 0.63762718 11.65392532
1.97460976 3.36301119 12.38454349
3.51014735 1.01019115 12.30043215
3.31083429 5.77315498 13.31361229
5.30708312 11.44776138 20.55620637
10.29491401 3.75363455 12.91974350
9.38640584 8.06624775 13.43607640
9.38975479 13.12974147 14.33045916
7.82615589 18.08344992 15.15322903
4.69012474 14.19604720 13.01629404
7.14280914 15.34006883 13.92637136
3.99527772 18.74481847 12.71556400
7.48675609 2.72743217 13.46537753
5.00740592 4.86371402 13.15815773
6.45844905 7.79422455 12.94116528
5.16657288 9.25342179 14.79897791
6.29155884 11.11514942 12.46385017
2.81367015 7.38387267 13.96059301
2.00914512 10.00141785 13.42467562
2.01357699 12.10488555 15.06540874
1.63505174 13.46985128 12.68945178
0.25601712 16.10886950 13.63603706
1.05432617 18.93553887 13.53358420
1.79034214 1.57830852 12.60749585
1.97894923 4.59429279 13.79645630
11.97354468 1.78980277 14.49993691
-0.85925092 6.16499212 14.16995777
-1.43101250 10.77951128 13.48384407
9.70279027 16.14440754 13.43946659
5.14964610 9.66149726 16.73213169
6.32156944 11.84850572 22.76264958
5.07554512 11.91067516 21.89565310
9.70973659 4.74183558 14.51353400
8.95311774 8.06560817 15.35952891
10.20372009 13.75163394 16.06715538
7.25953770 17.96498283 17.02221400
3.85748543 14.34680231 14.76543961
6.63488260 14.87372043 15.77809775
4.32045998 17.83941075 14.40543574
7.74021945 2.28748847 15.37202081
5.26217467 4.26374206 15.03422515
5.93815525 7.27182484 14.91134181
7.84184270 11.99792667 14.89991976
2.61198106 7.11564503 15.92068896
1.52409664 10.10468175 15.47046362
2.31889708 12.58412285 16.95887122
0.49581124 13.28894169 14.49528084
0.85150031 16.18853413 15.56571228
4.66739538 0.33812761 15.29785652
1.55483984 1.04913169 14.52884860
2.19870779 3.81589803 15.59127960
11.58266266 2.74789392 16.19134747
-0.73484156 6.71114340 16.06373181
-1.52141822 10.39517931 15.42473222
-2.31066394 16.86114975 15.26313481
6.18521178 9.66362272 17.12786494
4.64870805 10.54838524 17.13774849
4.64468691 8.79336343 17.20764780
6.75969065 10.83866589 22.73337332
6.09380870 12.09961334 23.81043721
7.08493817 12.56440413 22.41063143
4.66039242 12.93420769 21.88280873
4.29367298 11.24688462 22.29636903
6.02370971 11.98781685 20.17435199
10.07307491 5.39864900 15.31631062
8.77591959 5.20686924 14.15365972
9.44093513 3.85413168 15.10675636
9.75760683 8.32453594 16.04505680
8.17434948 8.82955104 15.51151441
8.54306967 7.10439238 15.69656989
-1.46121591 14.49408877 16.08870611
9.39007773 14.16211812 16.68815871
-1.90345032 12.87526730 16.62847906
7.74981726 18.78401534 17.57469289
6.17391597 18.12088189 17.12722545
7.50826192 17.02214891 17.52616955
2.75965108 14.38815022 14.74054582
4.16793891 13.50397093 15.39967185
4.13060269 15.24408645 15.33042054
7.57787902 14.90642035 16.34682527
5.96995708 15.62710677 16.22260667
6.19503361 13.88917190 15.96455525
4.62880301 18.59066067 15.14952073
3.48137042 17.27655462 14.83049892
5.15339532 17.13716581 14.27067511
7.83230291 3.11514838 16.08757899
6.92312194 1.65520984 15.74367320
8.66219405 1.68180164 15.43006214
4.57166477 4.71506494 15.75670444
5.10651594 3.17844180 15.11844645
6.27709740 4.44986040 15.41038471
6.36781641 7.64839821 15.85167001
5.06287721 6.67695010 15.19232634
6.70145213 6.52272730 14.63173607
7.71733434 12.04013472 15.99584194
6.85401251 12.30106988 14.50264703
8.00102408 10.94193421 14.64768361
2.78390717 8.02177733 16.51142113
1.65109543 6.71223815 16.24838474
3.36494440 6.38940276 16.25323194
0.72479768 10.53109812 16.09011239
1.06603796 9.13072051 15.21023194
2.35960190 9.86800044 16.13760450
1.33924387 12.42579085 17.44765093
3.04077614 11.98129625 17.52942425
2.57404158 13.63996724 17.10412608
-0.30828672 13.43501225 13.74499113
-0.02403414 12.44760060 15.00650342
0.44961437 14.11100307 15.20947365
1.90035673 15.88656740 15.70017673
0.78895585 17.23338586 15.90432939
0.27608582 15.61456977 16.30867802
4.85607170 1.41884409 15.32997970
3.84896275 0.13500425 16.00587898
2.50601244 19.06792231 15.70146683
1.14201986 1.10154840 15.55066506
-1.37286437 19.19856584 14.33460698
2.53988815 1.49097971 14.75688902
2.36873422 4.64168132 16.29406803
1.29237724 3.31810945 15.94273092
3.03643024 3.12487015 15.73162934
11.74508327 3.82691318 16.29492450
10.53423572 2.53254989 16.45245068
-0.28829598 2.26936870 16.98728578
-0.24386067 7.67455907 16.25040334
10.79540326 6.71798591 16.62729042
-0.09539695 5.94196044 16.52847877
-1.04966250 11.19814444 16.00866503
9.88878986 10.44570151 15.70595010
-1.12843965 9.44787563 15.80280271
-2.51580471 17.95558893 15.26352557
9.49575075 16.37665659 15.99749498
-1.31485515 16.81583995 15.71282735
--------------------------------------------------------------------------------------------------------
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 4126976. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31092. 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 4743 (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) : 0.1188450E+05 (-0.3890908E+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 = 504027.06878106
-Hartree energ DENC = -595166.31180670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.03156363
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.01618099
eigenvalues EBANDS = -4984.36834373
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11884.49818437 eV
energy without entropy = 11884.48200338 energy(sigma->0) = 11884.49279070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3124
total energy-change (2. order) :-0.1064577E+05 (-0.1024759E+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 = 504027.06878106
-Hartree energ DENC = -595166.31180670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.03156363
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.02151673
eigenvalues EBANDS = -15630.14106745
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1238.73079639 eV
energy without entropy = 1238.70927966 energy(sigma->0) = 1238.72362415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3430
total energy-change (2. order) :-0.2349638E+04 (-0.2301659E+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 = 504027.06878106
-Hartree energ DENC = -595166.31180670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.03156363
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.03405098
eigenvalues EBANDS = -17979.79199902
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1110.90760092 eV
energy without entropy = -1110.94165190 energy(sigma->0) = -1110.91895125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.2320321E+03 (-0.2283603E+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 = 504027.06878106
-Hartree energ DENC = -595166.31180670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.03156363
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.08658829
eigenvalues EBANDS = -18211.87668581
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1342.93975040 eV
energy without entropy = -1343.02633870 energy(sigma->0) = -1342.96861317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.1159900E+02 (-0.1154225E+02)
number of electron 1091.9999856 magnetization
augmentation part 330.4728656 magnetization
Broyden mixing:
rms(total) = 0.67151E+01 rms(broyden)= 0.67122E+01
rms(prec ) = 0.69868E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -595166.31180670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.03156363
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.08437414
eigenvalues EBANDS = -18223.47347255
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1354.53875130 eV
energy without entropy = -1354.62312544 energy(sigma->0) = -1354.56687601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) : 0.1432142E+03 (-0.4318310E+02)
number of electron 1091.9999829 magnetization
augmentation part 326.1076412 magnetization
Broyden mixing:
rms(total) = 0.32875E+01 rms(broyden)= 0.32858E+01
rms(prec ) = 0.33515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -596453.47813081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.75857324
PAW double counting = 100918.68331015 -115423.59043101
entropy T*S EENTRO = -0.01250481
eigenvalues EBANDS = -16841.00884466
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1211.32457122 eV
energy without entropy = -1211.31206641 energy(sigma->0) = -1211.32040295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.1833325E+01 (-0.1002228E+02)
number of electron 1091.9999832 magnetization
augmentation part 323.2200872 magnetization
Broyden mixing:
rms(total) = 0.19021E+01 rms(broyden)= 0.19014E+01
rms(prec ) = 0.19468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -596494.33160149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3373.87485803
PAW double counting = 115295.35492471 -129817.51901482
entropy T*S EENTRO = 0.02806506
eigenvalues EBANDS = -16794.22193487
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1209.49124669 eV
energy without entropy = -1209.51931174 energy(sigma->0) = -1209.50060171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.2118900E+01 (-0.1954670E+01)
number of electron 1091.9999836 magnetization
augmentation part 324.1606514 magnetization
Broyden mixing:
rms(total) = 0.98788E+00 rms(broyden)= 0.98773E+00
rms(prec ) = 0.10330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.8687 0.9565 0.9565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -596736.72643999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3375.98528213
PAW double counting = 120286.99874874 -134848.77964628
entropy T*S EENTRO = -0.02764204
eigenvalues EBANDS = -16512.14610576
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1207.37234651 eV
energy without entropy = -1207.34470447 energy(sigma->0) = -1207.36313250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.9421463E+00 (-0.5526663E+00)
number of electron 1091.9999837 magnetization
augmentation part 323.8813258 magnetization
Broyden mixing:
rms(total) = 0.42703E+00 rms(broyden)= 0.42693E+00
rms(prec ) = 0.51860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
2.2101 1.0181 1.0181 0.6840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -596859.61500869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3384.90458569
PAW double counting = 125829.83591603 -140414.41321314
entropy T*S EENTRO = 0.00611147
eigenvalues EBANDS = -16374.47204827
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1206.43020023 eV
energy without entropy = -1206.43631169 energy(sigma->0) = -1206.43223738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.3582266E+00 (-0.2541431E+00)
number of electron 1091.9999836 magnetization
augmentation part 323.8216291 magnetization
Broyden mixing:
rms(total) = 0.24867E+00 rms(broyden)= 0.24860E+00
rms(prec ) = 0.34221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.2510 1.0178 1.0178 0.9191 0.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597025.26223375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3388.87509307
PAW double counting = 127674.70971205 -142266.04362618
entropy T*S EENTRO = -0.03259871
eigenvalues EBANDS = -16205.64177676
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1206.07197359 eV
energy without entropy = -1206.03937488 energy(sigma->0) = -1206.06110735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.2537073E+00 (-0.1456784E+00)
number of electron 1091.9999836 magnetization
augmentation part 323.6872160 magnetization
Broyden mixing:
rms(total) = 0.15496E+00 rms(broyden)= 0.15489E+00
rms(prec ) = 0.18006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
2.1721 1.5061 0.8910 0.8910 0.7415 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597087.49210356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3389.75784077
PAW double counting = 127901.64812221 -142494.12470070
entropy T*S EENTRO = 0.00193382
eigenvalues EBANDS = -16142.93281550
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.81826626 eV
energy without entropy = -1205.82020008 energy(sigma->0) = -1205.81891087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.3065470E-01 (-0.4155768E-01)
number of electron 1091.9999836 magnetization
augmentation part 323.6338043 magnetization
Broyden mixing:
rms(total) = 0.11259E+00 rms(broyden)= 0.11256E+00
rms(prec ) = 0.12173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
2.0790 1.6867 1.0161 0.8590 0.8590 0.6113 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597117.39421962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3389.78291177
PAW double counting = 127660.04819934 -142253.34418881
entropy T*S EENTRO = -0.00497151
eigenvalues EBANDS = -16112.19879942
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.78761156 eV
energy without entropy = -1205.78264005 energy(sigma->0) = -1205.78595439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.7893978E-02 (-0.1009044E-01)
number of electron 1091.9999836 magnetization
augmentation part 323.6710672 magnetization
Broyden mixing:
rms(total) = 0.76855E-01 rms(broyden)= 0.76848E-01
rms(prec ) = 0.85536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
2.0244 2.0244 1.2198 1.0101 1.0101 0.7894 0.5672 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597158.62579880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3389.95889443
PAW double counting = 127419.10226742 -142012.49528933
entropy T*S EENTRO = -0.00599530
eigenvalues EBANDS = -16071.03725270
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.77971758 eV
energy without entropy = -1205.77372228 energy(sigma->0) = -1205.77771915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.3143746E-02 (-0.6120906E-02)
number of electron 1091.9999836 magnetization
augmentation part 323.6791281 magnetization
Broyden mixing:
rms(total) = 0.51687E-01 rms(broyden)= 0.51674E-01
rms(prec ) = 0.63964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
2.4419 2.4419 1.2650 0.9676 0.9676 0.6504 0.6504 0.6096 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597204.57831364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.25431495
PAW double counting = 127182.53004411 -141775.40806550
entropy T*S EENTRO = -0.00634149
eigenvalues EBANDS = -16025.89166896
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.77657384 eV
energy without entropy = -1205.77023235 energy(sigma->0) = -1205.77446001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.6973632E-02 (-0.3602646E-02)
number of electron 1091.9999837 magnetization
augmentation part 323.6942071 magnetization
Broyden mixing:
rms(total) = 0.33423E-01 rms(broyden)= 0.33415E-01
rms(prec ) = 0.41068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
2.6414 2.6414 1.2336 0.9398 0.9398 0.8686 0.8686 0.5935 0.4094 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597251.81673843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.50331822
PAW double counting = 126956.41181527 -141549.10323054
entropy T*S EENTRO = -0.00495551
eigenvalues EBANDS = -15979.08326591
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.76960021 eV
energy without entropy = -1205.76464470 energy(sigma->0) = -1205.76794837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2248875E-02 (-0.1539404E-02)
number of electron 1091.9999837 magnetization
augmentation part 323.7074686 magnetization
Broyden mixing:
rms(total) = 0.23609E-01 rms(broyden)= 0.23603E-01
rms(prec ) = 0.28488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
2.9020 2.4125 1.2714 1.0259 1.0259 0.9212 0.9212 0.7533 0.6035 0.4122
0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597282.29719665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.65531732
PAW double counting = 126882.71824992 -141475.46832133
entropy T*S EENTRO = -0.00550567
eigenvalues EBANDS = -15948.69335161
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.76735133 eV
energy without entropy = -1205.76184566 energy(sigma->0) = -1205.76551611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.2294806E-02 (-0.1294002E-02)
number of electron 1091.9999837 magnetization
augmentation part 323.7049552 magnetization
Broyden mixing:
rms(total) = 0.15769E-01 rms(broyden)= 0.15754E-01
rms(prec ) = 0.20363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.8982 2.3755 1.0100 1.0100 1.1585 0.9872 0.9872 0.8024 0.8024 0.5836
0.4140 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597300.99111450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.78936442
PAW double counting = 126926.11585478 -141518.76245953
entropy T*S EENTRO = -0.00496905
eigenvalues EBANDS = -15930.23977895
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.76964614 eV
energy without entropy = -1205.76467709 energy(sigma->0) = -1205.76798979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.2297962E-02 (-0.2803900E-03)
number of electron 1091.9999837 magnetization
augmentation part 323.6959612 magnetization
Broyden mixing:
rms(total) = 0.11361E-01 rms(broyden)= 0.11358E-01
rms(prec ) = 0.15923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
2.9043 2.1601 2.1601 1.2462 0.9881 0.9881 0.9044 0.9044 0.8174 0.8174
0.5922 0.4129 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597313.31955451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.84385857
PAW double counting = 126952.87286775 -141545.42200321
entropy T*S EENTRO = -0.00467333
eigenvalues EBANDS = -15918.06589607
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.77194410 eV
energy without entropy = -1205.76727077 energy(sigma->0) = -1205.77038632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.5245278E-02 (-0.3633532E-03)
number of electron 1091.9999837 magnetization
augmentation part 323.6934337 magnetization
Broyden mixing:
rms(total) = 0.81489E-02 rms(broyden)= 0.81422E-02
rms(prec ) = 0.10979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
3.5522 2.5147 2.0983 1.3193 0.9960 0.9960 0.8276 0.8276 0.9044 0.9044
0.7544 0.5937 0.4131 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597342.11873378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.92310423
PAW double counting = 126963.77172558 -141556.18418208
entropy T*S EENTRO = -0.00443824
eigenvalues EBANDS = -15889.48812178
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.77718938 eV
energy without entropy = -1205.77275114 energy(sigma->0) = -1205.77570996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) :-0.4034116E-02 (-0.1800433E-03)
number of electron 1091.9999837 magnetization
augmentation part 323.6929800 magnetization
Broyden mixing:
rms(total) = 0.92881E-02 rms(broyden)= 0.92860E-02
rms(prec ) = 0.10577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
4.2002 2.6498 2.1892 1.3913 0.9225 0.9225 0.9824 0.9824 0.8971 0.8971
0.7821 0.7821 0.5896 0.4133 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597363.14830186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.95669299
PAW double counting = 126944.08281955 -141536.41741771
entropy T*S EENTRO = -0.00447071
eigenvalues EBANDS = -15868.57400243
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.78122349 eV
energy without entropy = -1205.77675278 energy(sigma->0) = -1205.77973325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.2936457E-02 (-0.1089509E-03)
number of electron 1091.9999837 magnetization
augmentation part 323.6948009 magnetization
Broyden mixing:
rms(total) = 0.46594E-02 rms(broyden)= 0.46562E-02
rms(prec ) = 0.57351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
4.6162 2.7375 2.2798 1.3617 1.0088 1.0088 0.9690 0.9690 0.9199 0.9199
0.7939 0.7939 0.6849 0.5934 0.4132 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597375.31807190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.96913963
PAW double counting = 126948.47342321 -141540.88372201
entropy T*S EENTRO = -0.00447402
eigenvalues EBANDS = -15856.34391154
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.78415995 eV
energy without entropy = -1205.77968593 energy(sigma->0) = -1205.78266861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.2118574E-02 (-0.9111415E-04)
number of electron 1091.9999837 magnetization
augmentation part 323.6943205 magnetization
Broyden mixing:
rms(total) = 0.56895E-02 rms(broyden)= 0.56857E-02
rms(prec ) = 0.63115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
4.8781 2.8555 2.2736 1.4855 0.9204 0.9204 1.0789 1.0789 1.0128 1.0128
0.8489 0.8489 0.7389 0.6832 0.5916 0.4132 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597381.72222870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.97509413
PAW double counting = 126955.43267755 -141547.91216999
entropy T*S EENTRO = -0.00447545
eigenvalues EBANDS = -15849.87863275
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.78627852 eV
energy without entropy = -1205.78180307 energy(sigma->0) = -1205.78478671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2092216E-02 (-0.1855307E-04)
number of electron 1091.9999837 magnetization
augmentation part 323.6951588 magnetization
Broyden mixing:
rms(total) = 0.37116E-02 rms(broyden)= 0.37112E-02
rms(prec ) = 0.41831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
5.9282 2.9957 2.3573 1.9828 0.9514 0.9514 1.2436 1.0293 1.0293 0.9792
0.8015 0.8015 0.8242 0.8242 0.6704 0.5905 0.4132 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597386.58596083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.96618973
PAW double counting = 126952.16964880 -141544.70913429
entropy T*S EENTRO = -0.00446219
eigenvalues EBANDS = -15844.94810865
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.78837074 eV
energy without entropy = -1205.78390855 energy(sigma->0) = -1205.78688334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.1979969E-02 (-0.3900956E-04)
number of electron 1091.9999837 magnetization
augmentation part 323.6964899 magnetization
Broyden mixing:
rms(total) = 0.22826E-02 rms(broyden)= 0.22796E-02
rms(prec ) = 0.25723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
6.4776 2.9929 2.3334 2.1704 1.2659 0.9296 0.9296 1.0457 1.0457 0.8417
0.8417 0.8687 0.8687 0.9141 0.4132 0.3939 0.7635 0.5915 0.6452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597391.80707123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.96574830
PAW double counting = 126948.42892991 -141540.98944914
entropy T*S EENTRO = -0.00441430
eigenvalues EBANDS = -15839.70755094
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.79035071 eV
energy without entropy = -1205.78593641 energy(sigma->0) = -1205.78887927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6486264E-03 (-0.5177749E-05)
number of electron 1091.9999837 magnetization
augmentation part 323.6958494 magnetization
Broyden mixing:
rms(total) = 0.14832E-02 rms(broyden)= 0.14830E-02
rms(prec ) = 0.17560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
6.8166 3.0842 2.3988 2.3988 0.9493 0.9493 1.1652 1.1652 1.1246 0.8414
0.8414 0.8926 0.8926 0.9688 0.9688 0.3939 0.4132 0.7589 0.5906 0.6485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597393.03893371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.96885512
PAW double counting = 126949.32371209 -141541.86792976
entropy T*S EENTRO = -0.00442829
eigenvalues EBANDS = -15838.49573147
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.79099933 eV
energy without entropy = -1205.78657104 energy(sigma->0) = -1205.78952324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1021000E-02 (-0.8293283E-05)
number of electron 1091.9999837 magnetization
augmentation part 323.6949781 magnetization
Broyden mixing:
rms(total) = 0.91930E-03 rms(broyden)= 0.91831E-03
rms(prec ) = 0.11202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
7.1743 3.2336 2.4361 2.4361 0.9372 0.9372 1.2518 1.1556 1.1556 1.0673
1.0673 0.9531 0.9531 0.8311 0.8311 0.3939 0.4132 0.7567 0.7567 0.5914
0.6524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597394.18957413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.96860063
PAW double counting = 126950.03137162 -141542.56433417
entropy T*S EENTRO = -0.00441055
eigenvalues EBANDS = -15837.35713042
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.79202034 eV
energy without entropy = -1205.78760979 energy(sigma->0) = -1205.79055015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.5563390E-03 (-0.2844079E-05)
number of electron 1091.9999837 magnetization
augmentation part 323.6949103 magnetization
Broyden mixing:
rms(total) = 0.81359E-03 rms(broyden)= 0.81344E-03
rms(prec ) = 0.94427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
7.5962 3.6422 2.5336 2.5336 1.6606 1.1649 1.1649 0.9472 0.9472 1.2460
1.2460 0.9363 0.9363 0.8252 0.8252 0.8430 0.8430 0.3939 0.4132 0.7059
0.5912 0.6358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597394.75956346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.96610981
PAW double counting = 126949.95552789 -141542.48225491
entropy T*S EENTRO = -0.00442355
eigenvalues EBANDS = -15836.79142914
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.79257667 eV
energy without entropy = -1205.78815312 energy(sigma->0) = -1205.79110216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5582997E-03 (-0.3317272E-05)
number of electron 1091.9999837 magnetization
augmentation part 323.6950305 magnetization
Broyden mixing:
rms(total) = 0.54455E-03 rms(broyden)= 0.54431E-03
rms(prec ) = 0.61114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
7.8248 4.3239 2.6414 2.4877 1.8828 1.1713 1.1713 0.9504 0.9504 1.2817
1.0252 0.9734 0.9734 0.8304 0.8304 0.9223 0.9223 0.3939 0.4132 0.7811
0.5914 0.6840 0.6401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597395.30915106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.96278991
PAW double counting = 126948.81152834 -141541.32937681
entropy T*S EENTRO = -0.00440485
eigenvalues EBANDS = -15836.24797721
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.79313497 eV
energy without entropy = -1205.78873012 energy(sigma->0) = -1205.79166669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1817470E-03 (-0.2012788E-05)
number of electron 1091.9999837 magnetization
augmentation part 323.6951120 magnetization
Broyden mixing:
rms(total) = 0.62859E-03 rms(broyden)= 0.62842E-03
rms(prec ) = 0.66567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
7.9862 4.5982 2.6516 2.5217 1.8952 1.2435 1.2435 0.9484 0.9484 1.3077
1.1247 1.1247 0.8382 0.8382 0.9056 0.9056 1.0018 0.4132 0.3939 0.7764
0.7764 0.6631 0.5911 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597395.51729222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.96227390
PAW double counting = 126948.81274867 -141541.33153003
entropy T*S EENTRO = -0.00440888
eigenvalues EBANDS = -15836.03856484
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.79331672 eV
energy without entropy = -1205.78890784 energy(sigma->0) = -1205.79184709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7683142E-04 (-0.8503507E-06)
number of electron 1091.9999837 magnetization
augmentation part 323.6951120 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 504027.06878106
-Hartree energ DENC = -597395.61607160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3390.96284225
PAW double counting = 126949.19187008 -141541.71498316
entropy T*S EENTRO = -0.00440561
eigenvalues EBANDS = -15835.93610219
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.79339355 eV
energy without entropy = -1205.78898794 energy(sigma->0) = -1205.79192501
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.9911 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.4333 2 -91.5746 3 -90.8826 4 -90.9772 5 -90.8500
6 -90.8720 7 -91.2711 8 -91.0298 9 -90.8840 10 -91.1444
11 -92.3653 12 -90.9041 13 -90.8716 14 -91.0289 15 -90.9014
16 -91.2215 17 -90.8420 18 -91.2592 19 -91.3790 20 -90.9690
21 -91.3892 22 -91.1317 23 -91.1427 24 -91.0931 25 -90.9914
26 -91.2290 27 -91.1053 28 -91.3304 29 -80.4520 30 -81.8228
31 -80.5635 32 -81.3952 33 -81.8420 34 -80.6611 35 -80.6255
36 -81.7173 37 -80.6564 38 -80.9467 39 -80.7451 40 -80.8281
41 -81.8104 42 -80.5845 43 -81.9090 44 -80.6468 45 -80.9236
46 -81.0396 47 -81.7332 48 -80.5259 49 -81.6629 50 -80.5293
51 -80.6389 52 -80.5373 53 -81.6082 54 -80.6133 55 -81.8989
56 -80.6104 57 -80.7749 58 -81.1123 59 -82.1061 60 -82.0562
61 -80.5991 62 -81.0300 63 -80.4915 64 -80.6572 65 -76.8257
66 -76.1202 67 -77.4343 68 -78.1059 69 -78.3741 70 -76.6611
71 -78.2739 72 -78.2716 73 -77.7690 74 -77.2083 75 -75.5555
76 -77.3713 77 -78.6669 78 -77.4771 79 -77.5985 80 -78.6908
81 -77.8328 82 -78.1016 83 -77.6443 84 -77.6345 85 -77.5040
86 -77.5660 87 -77.5671 88 -77.6228 89 -76.5724 90 -78.2174
91 -78.2347 92 -77.6169 93 -77.6885 94 -77.6060 95 -76.1444
96 -77.4464 97 -78.0404 98 -78.4200 99 -78.7561 100 -77.5004
101 -77.4677 102 -81.9640 103 -81.2170 104 -79.9044 105 -81.0685
106 -81.5148 107 -80.8905 108 -81.9254 109 -81.3147 110 -81.3632
111 -81.8354 112 -81.7634 113 -81.9939 114 -81.9156 115 -82.8674
116 -82.0402 117 -82.5396 118 -80.9358 119 -81.6455 120 -82.8724
121 -81.2293 122 -81.4279 123 -81.8264 124 -81.0674 125 -81.2868
126 -55.0822 127 -55.4853 128 -56.6524 129 -56.2224 130 -55.0471
131 -54.0943 132 -54.8839 133 -55.1070 134 -54.6853 135 -55.2639
136 -54.9906 137 -54.7833 138 -56.0359 139 -54.3588 140 -54.8874
141 -55.9517 142 -54.9534 143 -55.5469 144 -54.6679 145 -55.2800
146 -56.3729 147 -54.7528 148 -55.0697 149 -55.2872 150 -54.8594
151 -55.1067 152 -38.8508 153 -38.8834 154 -38.9027 155 -38.7526
156 -38.9148 157 -38.8557 158 -38.7919 159 -38.8664 160 -41.5227
161 -40.7351 162 -40.1453 163 -40.1705 164 -38.9729 165 -39.0784
166 -39.1513 167 -38.1420 168 -38.1216 169 -38.1536 170 -38.7332
171 -38.7635 172 -38.6898 173 -39.5029 174 -39.2372 175 -39.1035
176 -38.6477 177 -38.6411 178 -38.6131 179 -39.2369 180 -39.2076
181 -39.2771 182 -38.9539 183 -38.8991 184 -38.8793 185 -38.8019
186 -38.9494 187 -38.8446 188 -40.1095 189 -40.0023 190 -40.5539
191 -38.3212 192 -38.7759 193 -38.4704 194 -38.9171 195 -38.9206
196 -39.0079 197 -40.0604 198 -40.4007 199 -39.7211 200 -38.8570
201 -38.7711 202 -38.7222 203 -39.7155 204 -40.2893 205 -39.5238
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------