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 2024.06.26 23:54:49
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
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 = 1.45 0.73 1.11 0.77 0.32 0.99
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE 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 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 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
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 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
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 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
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 10.119 159.560 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 = 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
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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 6 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.003 0.164 0.592- 87 1.83 182 1.84 172 1.99 73 1.99 83 2.27 178 2.29 3 3.23 24 3.35
56 3.36 72 3.37 8 3.38
2 0.169 0.331 0.274- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.004 0.162 0.462- 83 1.85 178 1.87 176 1.97 77 1.99 79 2.19 174 2.24 5 3.17 1 3.23
22 3.45 54 3.45 70 3.48
4 0.169 0.331 0.393- 78 1.84 95 1.84 77 2.01 96 2.01 100 2.05 81 2.05 6 2.87 2 2.94
5 0.002 0.165 0.334- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.17
6 0.170 0.331 0.509- 96 1.84 77 1.85 82 1.97 99 1.99 92 2.11 73 2.12 8 2.86 4 2.87
27 3.44 35 3.47
7 0.002 0.165 0.215- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.172 0.331 0.625- 92 1.78 73 1.80 103 1.88 86 1.90 6 2.86 9 3.28 25 3.32 1 3.38
33 3.41
9 0.009 0.491 0.588- 198 1.81 103 1.85 89 1.99 188 1.99 99 2.14 194 2.30 11 3.17 8 3.28
16 3.38 56 3.38 64 3.43
10 0.169 0.665 0.274- 90 1.84 107 1.84 120 2.05 101 2.05 116 2.05 97 2.05 12 2.94
11 0.002 0.499 0.461- 194 1.85 99 1.89 93 1.96 192 1.98 190 2.19 95 2.20 13 3.14 9 3.17
14 3.47 62 3.47 54 3.48
12 0.169 0.665 0.393- 94 1.84 111 1.84 112 2.01 93 2.01 116 2.05 97 2.05 14 2.87 10 2.94
13 0.002 0.498 0.334- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.14
14 0.172 0.662 0.509- 112 1.85 93 1.86 98 1.95 115 2.02 108 2.07 89 2.09 16 2.86 12 2.87
35 3.46 43 3.47 19 3.47 11 3.47
15 0.002 0.498 0.215- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.169 0.664 0.625- 108 1.79 89 1.79 102 1.89 119 1.90 14 2.86 33 3.36 17 3.36 41 3.37
9 3.38
17 0.000 0.830 0.592- 214 1.84 119 1.85 204 1.95 105 2.02 210 2.26 115 2.30 19 3.23 72 3.35
16 3.36 64 3.38 24 3.38
18 0.169 0.998 0.274- 106 1.84 75 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.003 0.828 0.462- 115 1.83 210 1.89 208 1.97 109 1.99 111 2.19 206 2.25 21 3.18 17 3.23
70 3.45 62 3.47 22 3.47 14 3.47
20 0.169 0.998 0.393- 110 1.84 79 1.84 80 2.01 109 2.01 84 2.05 113 2.05 22 2.86 18 2.94
21 0.002 0.831 0.334- 212 1.84 113 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.18
22 0.169 0.996 0.509- 109 1.84 80 1.86 114 1.96 83 1.99 105 2.10 76 2.12 20 2.86 24 2.87
3 3.45 19 3.47
23 0.002 0.831 0.215- 216 1.84 117 1.84 202 2.05 107 2.05 21 2.94
24 0.169 0.997 0.625- 105 1.79 76 1.80 118 1.86 87 1.91 22 2.87 41 3.32 1 3.35 25 3.37
17 3.38
25 0.335 0.165 0.591- 86 1.83 135 1.85 76 1.98 121 1.98 82 2.25 131 2.28 27 3.23 8 3.32
48 3.33 24 3.37 32 3.38
26 0.502 0.331 0.274- 139 1.84 122 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.335 0.166 0.461- 82 1.87 131 1.88 125 1.97 80 1.97 78 2.18 127 2.20 29 3.14 25 3.23
6 3.44 46 3.44 30 3.48
28 0.502 0.331 0.393- 143 1.84 126 1.84 125 2.01 144 2.01 129 2.05 148 2.05 30 2.87 26 2.94
29 0.335 0.165 0.334- 84 1.84 129 1.84 78 2.05 127 2.05 74 2.05 123 2.05 31 2.94 27 3.14
30 0.505 0.329 0.509- 144 1.85 125 1.86 130 1.95 147 2.01 140 2.06 121 2.12 32 2.86 28 2.87
35 3.46 51 3.47 59 3.48 27 3.48
31 0.335 0.165 0.215- 88 1.84 133 1.84 74 2.05 123 2.05 29 2.94
32 0.503 0.332 0.625- 140 1.78 121 1.80 151 1.89 134 1.91 30 2.86 49 3.36 33 3.36 25 3.38
57 3.39
33 0.340 0.502 0.592- 151 1.86 102 1.86 137 1.90 92 2.06 98 2.27 147 2.29 35 3.22 16 3.36
32 3.36 8 3.41 40 3.41
34 0.502 0.665 0.274- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.339 0.496 0.462- 147 1.84 98 1.89 141 1.96 96 1.99 143 2.18 94 2.25 37 3.17 33 3.22
38 3.44 30 3.46 14 3.46 6 3.47
36 0.502 0.665 0.393- 142 1.84 159 1.84 141 2.03 160 2.04 145 2.05 164 2.05 34 2.94 38 2.97
37 0.335 0.498 0.334- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.17
38 0.502 0.661 0.513- 141 1.87 160 1.92 146 1.96 163 2.01 137 2.06 156 2.12 36 2.97 40 3.01
35 3.44
39 0.335 0.498 0.215- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.506 0.667 0.635- 217 1.82 156 1.87 150 1.94 137 1.95 167 1.97 38 3.01 65 3.39 33 3.41
41 0.332 0.833 0.588- 167 1.76 118 1.89 108 2.00 153 2.01 114 2.20 163 2.25 43 3.16 24 3.32
16 3.37 48 3.39
42 0.502 0.998 0.274- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.337 0.829 0.461- 163 1.85 114 1.88 112 1.97 157 1.98 159 2.17 110 2.23 45 3.15 41 3.16
14 3.47 46 3.48
44 0.502 0.998 0.393- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.86 42 2.94
45 0.335 0.831 0.334- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.15
46 0.500 0.001 0.509- 157 1.84 128 1.84 131 1.93 162 2.05 153 2.09 124 2.11 44 2.86 48 2.87
27 3.44 51 3.47 43 3.48
47 0.335 0.831 0.215- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.500 1.000 0.625- 153 1.78 124 1.79 135 1.88 166 1.91 46 2.87 65 3.27 25 3.33 49 3.37
41 3.39
49 0.669 0.165 0.591- 134 1.84 183 1.85 169 1.98 124 1.99 130 2.26 179 2.27 51 3.21 72 3.36
32 3.36 56 3.36 48 3.37
50 0.835 0.331 0.274- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.672 0.162 0.462- 179 1.84 130 1.88 173 1.97 128 1.98 175 2.18 126 2.25 53 3.17 49 3.21
54 3.46 70 3.46 46 3.47 30 3.47
52 0.835 0.331 0.393- 191 1.84 174 1.84 192 2.01 173 2.01 177 2.05 196 2.05 54 2.86 50 2.94
53 0.669 0.165 0.334- 177 1.84 132 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17
54 0.838 0.329 0.509- 192 1.85 173 1.85 178 1.94 195 2.01 188 2.09 169 2.11 52 2.86 56 2.87
3 3.45 51 3.46 11 3.48
55 0.669 0.165 0.215- 181 1.84 136 1.84 171 2.05 122 2.05 53 2.94
56 0.837 0.330 0.625- 188 1.80 169 1.80 199 1.86 182 1.91 54 2.87 57 3.33 1 3.36 49 3.36
9 3.38
57 0.674 0.495 0.589- 150 1.77 199 1.89 185 1.97 140 2.04 195 2.21 146 2.26 59 3.17 56 3.33
32 3.39 64 3.40
58 0.835 0.665 0.274- 203 1.84 186 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.671 0.498 0.461- 195 1.85 146 1.88 189 1.97 144 1.99 191 2.19 142 2.22 61 3.16 57 3.17
30 3.48 62 3.48
60 0.835 0.665 0.393- 207 1.84 190 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.94 58 2.94
61 0.669 0.498 0.334- 193 1.84 148 1.84 191 2.05 142 2.05 187 2.05 138 2.05 63 2.94 59 3.16
62 0.836 0.664 0.512- 189 1.87 208 1.88 194 1.96 211 2.00 185 2.09 204 2.13 60 2.94 64 2.97
67 3.47 19 3.47 11 3.47 59 3.48
63 0.669 0.498 0.215- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.843 0.657 0.632- 185 1.84 204 1.85 198 1.86 215 2.08 232 2.63 62 2.97 17 3.38 57 3.40
9 3.43
65 0.658 0.838 0.585- 166 1.83 156 1.91 215 2.00 162 2.01 201 2.04 211 2.25 67 3.10 48 3.27
40 3.39 72 3.45
66 0.835 0.998 0.274- 171 1.84 202 1.84 213 2.05 184 2.05 209 2.05 180 2.05 68 2.94
67 0.669 0.826 0.460- 211 1.85 160 1.94 162 1.94 205 2.01 207 2.15 158 2.22 65 3.10 69 3.13
62 3.47
68 0.835 0.998 0.393- 175 1.84 206 1.84 176 2.01 205 2.02 209 2.05 180 2.05 70 2.87 66 2.94
69 0.669 0.831 0.334- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.13
70 0.837 0.994 0.509- 205 1.84 176 1.86 210 1.94 179 2.02 201 2.07 172 2.14 68 2.87 72 2.87
19 3.45 51 3.46 3 3.48
71 0.669 0.831 0.215- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.835 0.998 0.625- 201 1.78 172 1.79 214 1.90 183 1.90 70 2.87 17 3.35 49 3.36 1 3.37
65 3.45
73 0.103 0.263 0.576- 8 1.80 1 1.99 6 2.12
74 0.263 0.237 0.274- 2 1.84 31 2.05 29 2.05
75 0.075 0.092 0.274- 18 1.84 7 2.05 5 2.05
76 0.236 0.065 0.576- 24 1.80 25 1.98 22 2.12
77 0.104 0.265 0.456- 6 1.85 3 1.99 4 2.01
78 0.263 0.237 0.393- 4 1.84 29 2.05 27 2.18
79 0.075 0.092 0.393- 20 1.84 5 2.05 3 2.19
80 0.234 0.064 0.455- 22 1.86 27 1.97 20 2.01
81 0.096 0.259 0.334- 5 1.84 4 2.05 2 2.05
82 0.270 0.230 0.516- 27 1.87 6 1.97 25 2.25
83 0.068 0.098 0.516- 3 1.85 22 1.99 1 2.27
84 0.241 0.071 0.334- 29 1.84 20 2.05 18 2.05
85 0.096 0.259 0.215- 7 1.84 2 2.05
86 0.266 0.234 0.641- 25 1.83 8 1.90
87 0.074 0.093 0.641- 1 1.83 24 1.91
88 0.241 0.071 0.215- 31 1.84 18 2.05
89 0.104 0.595 0.575- 16 1.79 9 1.99 14 2.09
90 0.263 0.571 0.274- 10 1.84 39 2.05 37 2.05
91 0.075 0.425 0.274- 2 1.84 15 2.05 13 2.05
92 0.237 0.398 0.575- 8 1.78 33 2.06 6 2.11
93 0.103 0.598 0.455- 14 1.86 11 1.96 12 2.01
94 0.263 0.571 0.393- 12 1.84 37 2.05 35 2.25
95 0.075 0.425 0.393- 4 1.84 13 2.05 11 2.20
96 0.235 0.397 0.455- 6 1.84 35 1.99 4 2.01
97 0.096 0.592 0.334- 13 1.84 12 2.05 10 2.05
98 0.271 0.563 0.516- 35 1.89 14 1.95 33 2.27
99 0.068 0.432 0.516- 11 1.89 6 1.99 9 2.14
100 0.241 0.404 0.334- 37 1.84 4 2.05 2 2.05
101 0.096 0.592 0.215- 15 1.84 10 2.05
102 0.264 0.570 0.641- 33 1.86 16 1.89
103 0.077 0.423 0.641- 9 1.85 8 1.88
104 0.241 0.404 0.215- 39 1.84 2 2.05
105 0.102 0.930 0.575- 24 1.79 17 2.02 22 2.10
106 0.263 0.904 0.274- 18 1.84 47 2.05 45 2.05
107 0.075 0.759 0.274- 10 1.84 23 2.05 21 2.05
108 0.232 0.732 0.574- 16 1.79 41 2.00 14 2.07
109 0.102 0.932 0.455- 22 1.84 19 1.99 20 2.01
110 0.263 0.904 0.393- 20 1.84 45 2.05 43 2.23
111 0.075 0.759 0.393- 12 1.84 21 2.05 19 2.19
112 0.235 0.730 0.455- 14 1.85 43 1.97 12 2.01
113 0.096 0.925 0.334- 21 1.84 20 2.05 18 2.05
114 0.269 0.897 0.515- 43 1.88 22 1.96 41 2.20
115 0.067 0.763 0.516- 19 1.83 14 2.02 17 2.30
116 0.241 0.737 0.334- 45 1.84 12 2.05 10 2.05
117 0.096 0.925 0.215- 23 1.84 18 2.05
118 0.262 0.904 0.641- 24 1.86 41 1.89
119 0.074 0.759 0.640- 17 1.85 16 1.90
120 0.241 0.737 0.215- 47 1.84 10 2.05
121 0.435 0.263 0.576- 32 1.80 25 1.98 30 2.12
122 0.596 0.237 0.274- 26 1.84 55 2.05 53 2.05
123 0.408 0.092 0.274- 42 1.84 31 2.05 29 2.05
124 0.568 0.066 0.576- 48 1.79 49 1.99 46 2.11
125 0.436 0.265 0.455- 30 1.86 27 1.97 28 2.01
126 0.596 0.237 0.393- 28 1.84 53 2.05 51 2.25
127 0.408 0.092 0.393- 44 1.84 29 2.05 27 2.20
128 0.569 0.063 0.455- 46 1.84 51 1.98 44 2.01
129 0.429 0.259 0.334- 29 1.84 28 2.05 26 2.05
130 0.604 0.229 0.516- 51 1.88 30 1.95 49 2.26
131 0.402 0.099 0.516- 27 1.88 46 1.93 25 2.28
132 0.575 0.071 0.334- 53 1.84 44 2.05 42 2.05
133 0.429 0.259 0.215- 31 1.84 26 2.05
134 0.598 0.235 0.640- 49 1.84 32 1.91
135 0.406 0.094 0.641- 25 1.85 48 1.88
136 0.575 0.071 0.215- 55 1.84 42 2.05
137 0.435 0.597 0.579- 33 1.90 40 1.95 38 2.06
138 0.596 0.571 0.274- 34 1.84 63 2.05 61 2.05
139 0.408 0.425 0.274- 26 1.84 39 2.05 37 2.05
140 0.571 0.394 0.574- 32 1.78 57 2.04 30 2.06
141 0.437 0.599 0.457- 38 1.87 35 1.96 36 2.03
142 0.596 0.571 0.393- 36 1.84 61 2.05 59 2.22
143 0.408 0.425 0.393- 28 1.84 37 2.05 35 2.18
144 0.569 0.397 0.456- 30 1.85 59 1.99 28 2.01
145 0.429 0.592 0.334- 37 1.84 36 2.05 34 2.05
146 0.604 0.563 0.516- 59 1.88 38 1.96 57 2.26
147 0.403 0.432 0.516- 35 1.84 30 2.01 33 2.29
148 0.575 0.404 0.334- 61 1.84 28 2.05 26 2.05
149 0.429 0.592 0.215- 39 1.84 34 2.05
150 0.598 0.561 0.633- 57 1.77 40 1.94
151 0.408 0.425 0.640- 33 1.86 32 1.89
152 0.575 0.404 0.215- 63 1.84 26 2.05
153 0.434 0.934 0.575- 48 1.78 41 2.01 46 2.09
154 0.596 0.904 0.274- 42 1.84 71 2.05 69 2.05
155 0.408 0.759 0.274- 34 1.84 47 2.05 45 2.05
156 0.569 0.733 0.579- 40 1.87 65 1.91 38 2.12
157 0.437 0.932 0.456- 46 1.84 43 1.98 44 2.01
158 0.596 0.904 0.393- 44 1.84 69 2.05 67 2.22
159 0.408 0.759 0.393- 36 1.84 45 2.05 43 2.17
160 0.568 0.730 0.457- 38 1.92 67 1.94 36 2.04
161 0.429 0.925 0.334- 45 1.84 44 2.05 42 2.05
162 0.604 0.896 0.517- 67 1.94 65 2.01 46 2.05
163 0.401 0.765 0.516- 43 1.85 38 2.01 41 2.25
164 0.575 0.737 0.334- 69 1.84 36 2.05 34 2.05
165 0.429 0.925 0.215- 47 1.84 42 2.05
166 0.597 0.905 0.639- 65 1.83 48 1.91
167 0.399 0.761 0.633- 41 1.76 40 1.97
168 0.575 0.737 0.215- 71 1.84 34 2.05
169 0.769 0.263 0.576- 56 1.80 49 1.98 54 2.11
170 0.929 0.237 0.274- 50 1.84 7 2.05 5 2.05
171 0.741 0.092 0.274- 66 1.84 55 2.05 53 2.05
172 0.903 0.065 0.576- 72 1.79 1 1.99 70 2.14
173 0.770 0.264 0.455- 54 1.85 51 1.97 52 2.01
174 0.929 0.237 0.393- 52 1.84 5 2.05 3 2.24
175 0.741 0.092 0.393- 68 1.84 53 2.05 51 2.18
176 0.902 0.063 0.456- 70 1.86 3 1.97 68 2.01
177 0.763 0.259 0.334- 53 1.84 52 2.05 50 2.05
178 0.937 0.230 0.516- 3 1.87 54 1.94 1 2.29
179 0.735 0.098 0.516- 51 1.84 70 2.02 49 2.27
180 0.908 0.071 0.334- 5 1.84 68 2.05 66 2.05
181 0.763 0.259 0.215- 55 1.84 50 2.05
182 0.932 0.234 0.641- 1 1.84 56 1.91
183 0.740 0.093 0.640- 49 1.85 72 1.90
184 0.908 0.071 0.215- 7 1.84 66 2.05
185 0.772 0.597 0.579- 64 1.84 57 1.97 62 2.09
186 0.929 0.571 0.274- 58 1.84 15 2.05 13 2.05
187 0.741 0.425 0.274- 50 1.84 63 2.05 61 2.05
188 0.904 0.395 0.575- 56 1.80 9 1.99 54 2.09
189 0.770 0.599 0.457- 62 1.87 59 1.97 60 2.02
190 0.929 0.571 0.393- 60 1.84 13 2.05 11 2.19
191 0.741 0.425 0.393- 52 1.84 61 2.05 59 2.19
192 0.902 0.397 0.455- 54 1.85 11 1.98 52 2.01
193 0.763 0.592 0.334- 61 1.84 60 2.05 58 2.05
194 0.937 0.564 0.515- 11 1.85 62 1.96 9 2.30
195 0.736 0.432 0.515- 59 1.85 54 2.01 57 2.21
196 0.908 0.404 0.334- 13 1.84 52 2.05 50 2.05
197 0.763 0.592 0.215- 63 1.84 58 2.05
198 0.938 0.563 0.635- 9 1.81 64 1.86
199 0.743 0.423 0.641- 56 1.86 57 1.89
200 0.908 0.404 0.215- 15 1.84 50 2.05
201 0.769 0.932 0.575- 72 1.78 65 2.04 70 2.07
202 0.929 0.904 0.274- 66 1.84 23 2.05 21 2.05
203 0.741 0.759 0.274- 58 1.84 71 2.05 69 2.05
204 0.902 0.732 0.580- 64 1.85 17 1.95 62 2.13
205 0.769 0.931 0.455- 70 1.84 67 2.01 68 2.02
206 0.929 0.904 0.393- 68 1.84 21 2.05 19 2.25
207 0.741 0.759 0.393- 60 1.84 69 2.05 67 2.15
208 0.901 0.730 0.457- 62 1.88 19 1.97 60 2.02
209 0.763 0.925 0.334- 69 1.84 68 2.05 66 2.05
210 0.937 0.896 0.517- 19 1.89 70 1.94 17 2.26
211 0.734 0.765 0.516- 67 1.85 62 2.00 65 2.25
212 0.908 0.737 0.334- 21 1.84 60 2.05 58 2.05
213 0.763 0.925 0.215- 71 1.84 66 2.05
214 0.932 0.904 0.641- 17 1.84 72 1.90
215 0.739 0.766 0.638- 231 1.19 65 2.00 64 2.08
216 0.908 0.737 0.215- 23 1.84 58 2.05
217 0.522 0.686 0.707- 40 1.82 218 1.85
218 0.472 0.678 0.776- 220 1.81 221 1.85 217 1.85 219 1.86
219 0.408 0.560 0.778- 224 1.07 222 1.07 223 1.09 218 1.86
220 0.561 0.686 0.830- 227 1.06 225 1.08 226 1.09 218 1.81
221 0.389 0.782 0.781- 228 1.07 230 1.08 229 1.10 218 1.85
222 0.361 0.552 0.744- 219 1.07
223 0.458 0.499 0.777- 219 1.09
224 0.366 0.554 0.814- 219 1.07
225 0.614 0.629 0.826- 220 1.08
226 0.598 0.756 0.830- 220 1.09
227 0.528 0.678 0.868- 220 1.06
228 0.338 0.773 0.813- 221 1.07
229 0.427 0.850 0.787- 221 1.10
230 0.348 0.788 0.744- 221 1.08
231 0.699 0.756 0.680- 215 1.19
232 0.807 0.658 0.736- 64 2.63
LATTYP: Found a simple tetragonal cell.
ALAT = 13.8353400000
C/A-ratio = 1.7901952536
Lattice vectors:
A1 = ( 13.8353400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.8353400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.7679600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4740.9995
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
position of ions in fractional coordinates (direct lattice)
0.003429260 0.163837950 0.592235420
0.168782540 0.331328370 0.274457710
0.003604020 0.162452520 0.461657580
0.168782540 0.331328370 0.393239800
0.002115870 0.164661700 0.333848760
0.170350230 0.330912220 0.508942190
0.002115870 0.164661700 0.215066670
0.172129970 0.330799100 0.624601350
0.009232960 0.490517610 0.588337720
0.168782540 0.664661700 0.274457710
0.001809380 0.498779180 0.460644990
0.168782540 0.664661700 0.393239800
0.002115870 0.497995040 0.333848760
0.171539220 0.661850500 0.509053290
0.002115870 0.497995040 0.215066670
0.168585200 0.664118490 0.624655670
0.000268210 0.829853260 0.592384060
0.168782540 0.997995040 0.274457710
0.003417470 0.827721530 0.462083740
0.168782540 0.997995040 0.393239800
0.002115870 0.831328370 0.333848760
0.169001940 0.996235770 0.508823840
0.002115870 0.831328370 0.215066670
0.168752410 0.996849470 0.624812520
0.335046470 0.164625640 0.591213540
0.502115870 0.331328370 0.274457710
0.334592090 0.165553560 0.460672250
0.502115870 0.331328370 0.393239800
0.335449200 0.164661700 0.333848760
0.505207120 0.328900860 0.508964010
0.335449200 0.164661700 0.215066670
0.503069670 0.331568860 0.624547860
0.339818420 0.501996920 0.591985630
0.502115870 0.664661700 0.274457710
0.339157850 0.496143740 0.461935210
0.502115870 0.664661700 0.393239800
0.335449200 0.497995040 0.333848760
0.501694660 0.660595970 0.513242370
0.335449200 0.497995040 0.215066670
0.506408820 0.667191620 0.634736230
0.331622510 0.833419710 0.588474590
0.502115870 0.997995040 0.274457710
0.337300410 0.828967060 0.460959020
0.502115870 0.997995040 0.393239800
0.335449200 0.831328370 0.333848760
0.499784370 0.000660050 0.508758480
0.335449200 0.831328370 0.215066670
0.499931290 0.999517490 0.624728890
0.669148230 0.164553880 0.591417250
0.835449200 0.331328370 0.274457710
0.671845130 0.161974240 0.461687700
0.835449200 0.331328370 0.393239800
0.668782540 0.164661700 0.333848760
0.838148110 0.328778740 0.508858590
0.668782540 0.164661700 0.215066670
0.836665810 0.330148230 0.624927250
0.674183030 0.495489280 0.589261740
0.835449200 0.664661700 0.274457710
0.670882950 0.497587450 0.461379930
0.835449200 0.664661700 0.393239800
0.668782540 0.497995040 0.333848760
0.836307280 0.663690080 0.511991350
0.668782540 0.497995040 0.215066670
0.842680570 0.657259720 0.631841930
0.657567680 0.838181520 0.584972850
0.835449200 0.997995040 0.274457710
0.669364600 0.825871320 0.460169880
0.835449200 0.997995040 0.393239800
0.668782540 0.831328370 0.333848760
0.837282160 0.994060110 0.508897660
0.668782540 0.831328370 0.215066670
0.835339250 0.997730760 0.624585820
0.103402230 0.263437260 0.575917460
0.262815870 0.237295040 0.274457710
0.074749200 0.092028370 0.274457710
0.236426910 0.064597030 0.575625650
0.103584840 0.264920450 0.455662110
0.262815870 0.237295040 0.393239800
0.074749200 0.092028370 0.393239800
0.234484840 0.064270590 0.455461860
0.096149200 0.258695040 0.333848760
0.270402030 0.230023510 0.516278090
0.068460770 0.098319770 0.516299990
0.241415870 0.070628370 0.333848760
0.096149200 0.258695040 0.215066670
0.265794960 0.234356490 0.640637010
0.074080080 0.093362510 0.640862520
0.241415870 0.070628370 0.215066670
0.104493090 0.595345100 0.574932600
0.262815870 0.570628370 0.274457710
0.074749200 0.425361700 0.274457710
0.237445070 0.398023390 0.575427570
0.103037280 0.597838760 0.455209270
0.262815870 0.570628370 0.393239800
0.074749200 0.425361700 0.393239800
0.235463420 0.396946140 0.455489450
0.096149200 0.592028370 0.333848760
0.271148460 0.563447020 0.516179470
0.068480080 0.431781350 0.515808300
0.241415870 0.403961700 0.333848760
0.096149200 0.592028370 0.215066670
0.264024110 0.570304450 0.640765720
0.076654430 0.423168790 0.640634510
0.241415870 0.403961700 0.215066670
0.101832390 0.930236920 0.575390320
0.262815870 0.903961700 0.274457710
0.074749200 0.758695040 0.274457710
0.232076740 0.732110410 0.574380920
0.102390730 0.931667170 0.455408500
0.262815870 0.903961700 0.393239800
0.074749200 0.758695040 0.393239800
0.235063380 0.730165360 0.455311640
0.096149200 0.925361700 0.333848760
0.269391160 0.897078400 0.514685590
0.067425460 0.763414760 0.515918080
0.241415870 0.737295040 0.333848760
0.096149200 0.925361700 0.215066670
0.261958000 0.904242010 0.640874080
0.073933890 0.759111110 0.640446170
0.241415870 0.737295040 0.215066670
0.435261730 0.263211960 0.575929490
0.596149200 0.237295040 0.274457710
0.408082540 0.092028370 0.274457710
0.568327710 0.065776770 0.575728450
0.435933860 0.264896340 0.455302130
0.596149200 0.237295040 0.393239800
0.408082540 0.092028370 0.393239800
0.568683700 0.063263970 0.455440090
0.429482540 0.258695040 0.333848760
0.603576380 0.228899810 0.515844020
0.401550600 0.099133690 0.515512750
0.574749200 0.070628370 0.333848760
0.429482540 0.258695040 0.215066670
0.597734590 0.234921180 0.640195130
0.406303850 0.093707790 0.640693220
0.574749200 0.070628370 0.215066670
0.435499060 0.597453030 0.578947310
0.596149200 0.570628370 0.274457710
0.408082540 0.425361700 0.274457710
0.570860900 0.394129240 0.574357990
0.437087370 0.598560300 0.456693920
0.596149200 0.570628370 0.393239800
0.408082540 0.425361700 0.393239800
0.568777200 0.396878750 0.455502760
0.429482540 0.592028370 0.333848760
0.604177510 0.563373920 0.516144650
0.402853900 0.431664770 0.516221110
0.574749200 0.403961700 0.333848760
0.429482540 0.592028370 0.215066670
0.598267960 0.561297250 0.633282440
0.407907200 0.425333820 0.640348340
0.574749200 0.403961700 0.215066670
0.433828920 0.933810240 0.574985550
0.596149200 0.903961700 0.274457710
0.408082540 0.758695040 0.274457710
0.569034840 0.732748590 0.578892330
0.436704930 0.931867480 0.455578110
0.596149200 0.903961700 0.393239800
0.408082540 0.758695040 0.393239800
0.567684080 0.729862080 0.457169140
0.429482540 0.925361700 0.333848760
0.603654510 0.896111190 0.517147860
0.401228540 0.765264790 0.515811180
0.574749200 0.737295040 0.333848760
0.429482540 0.925361700 0.215066670
0.596586270 0.904816730 0.638964170
0.399458550 0.760945610 0.632713330
0.574749200 0.737295040 0.215066670
0.769137370 0.262871340 0.575564120
0.929482540 0.237295040 0.274457710
0.741415870 0.092028370 0.274457710
0.903386890 0.065125850 0.576027710
0.770164150 0.264484220 0.455355460
0.929482540 0.237295040 0.393239800
0.741415870 0.092028370 0.393239800
0.902049690 0.063223270 0.455552260
0.762815870 0.258695040 0.333848760
0.937098310 0.229698280 0.515795610
0.735185190 0.097900400 0.516134800
0.908082540 0.070628370 0.333848760
0.762815870 0.258695040 0.215066670
0.932019960 0.234413020 0.640786340
0.739926010 0.092702260 0.640179170
0.908082540 0.070628370 0.215066670
0.771812500 0.597215850 0.578869840
0.929482540 0.570628370 0.274457710
0.741415870 0.425361700 0.274457710
0.904428650 0.395077950 0.574834100
0.770103500 0.599377600 0.456652410
0.929482540 0.570628370 0.393239800
0.741415870 0.425361700 0.393239800
0.902194430 0.396810910 0.455323250
0.762815870 0.592028370 0.333848760
0.936754300 0.563576280 0.515165270
0.736309200 0.431546060 0.515299260
0.908082540 0.403961700 0.333848760
0.762815870 0.592028370 0.215066670
0.938363390 0.563311660 0.634610600
0.743478210 0.422607690 0.640662900
0.908082540 0.403961700 0.215066670
0.769130510 0.932333010 0.574826570
0.929482540 0.903961700 0.274457710
0.741415870 0.758695040 0.274457710
0.902340240 0.731508680 0.579597760
0.769333260 0.931042440 0.455494870
0.929482540 0.903961700 0.393239800
0.741415870 0.758695040 0.393239800
0.900637330 0.730095450 0.456583710
0.762815870 0.925361700 0.333848760
0.936543310 0.895684300 0.516745260
0.734036130 0.765189120 0.516079810
0.908082540 0.737295040 0.333848760
0.762815870 0.925361700 0.215066670
0.931655380 0.904321180 0.640654180
0.738816740 0.765848410 0.637945420
0.908082540 0.737295040 0.215066670
0.521560150 0.686126840 0.706985860
0.472112430 0.678094620 0.776443870
0.408028770 0.559766960 0.778230660
0.561004800 0.686130550 0.830113790
0.388552550 0.781915690 0.780709800
0.360616350 0.551728330 0.744418920
0.457633580 0.498807390 0.777130740
0.365826760 0.553841450 0.814200590
0.613672150 0.629297400 0.825624310
0.597648390 0.756048630 0.830029330
0.527637910 0.678431230 0.868469680
0.338140950 0.772793210 0.813315430
0.426727420 0.850426800 0.787484520
0.348230360 0.788032470 0.743728710
0.698531120 0.756281090 0.680178050
0.807375200 0.657705170 0.736347260
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
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----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.072278672 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.072278672 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.040374742 0.000000000 0.000000000 1.000000000
Length of vectors
0.072278672 0.072278672 0.040374742
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 1062
number of dos NEDOS = 301 number of ions NIONS = 232
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 617400
max r-space proj IRMAX = 1485 max aug-charges IRDMAX= 5255
dimension x,y,z NGX = 70 NGY = 70 NGZ = 126
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 252
support grid NGXF= 140 NGYF= 140 NGZF= 252
ions per type = 72 145 1 3 10 1
NGX,Y,Z is equivalent to a cutoff of 8.41, 8.41, 8.46 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.82, 16.82, 16.91 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. 22.56 22.56 40.39*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -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= -0.437E-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 = 47.88 16.00 28.09 12.01 1.00 35.45
Ionic Valenz
ZVAL = 12.00 6.00 4.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1767.0000 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 = 0.24E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.44 137.90
Fermi-wavevector in a.u.,A,eV,Ry = 1.178140 2.226363 18.885087 1.388015
Thomas-Fermi vector in A = 2.314475
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 178
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 : 4741.00
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.00342926 0.16383795 0.59223542
0.16878254 0.33132837 0.27445771
0.00360402 0.16245252 0.46165758
0.16878254 0.33132837 0.39323980
0.00211587 0.16466170 0.33384876
0.17035023 0.33091222 0.50894219
0.00211587 0.16466170 0.21506667
0.17212997 0.33079910 0.62460135
0.00923296 0.49051761 0.58833772
0.16878254 0.66466170 0.27445771
0.00180938 0.49877918 0.46064499
0.16878254 0.66466170 0.39323980
0.00211587 0.49799504 0.33384876
0.17153922 0.66185050 0.50905329
0.00211587 0.49799504 0.21506667
0.16858520 0.66411849 0.62465567
0.00026821 0.82985326 0.59238406
0.16878254 0.99799504 0.27445771
0.00341747 0.82772153 0.46208374
0.16878254 0.99799504 0.39323980
0.00211587 0.83132837 0.33384876
0.16900194 0.99623577 0.50882384
0.00211587 0.83132837 0.21506667
0.16875241 0.99684947 0.62481252
0.33504647 0.16462564 0.59121354
0.50211587 0.33132837 0.27445771
0.33459209 0.16555356 0.46067225
0.50211587 0.33132837 0.39323980
0.33544920 0.16466170 0.33384876
0.50520712 0.32890086 0.50896401
0.33544920 0.16466170 0.21506667
0.50306967 0.33156886 0.62454786
0.33981842 0.50199692 0.59198563
0.50211587 0.66466170 0.27445771
0.33915785 0.49614374 0.46193521
0.50211587 0.66466170 0.39323980
0.33544920 0.49799504 0.33384876
0.50169466 0.66059597 0.51324237
0.33544920 0.49799504 0.21506667
0.50640882 0.66719162 0.63473623
0.33162251 0.83341971 0.58847459
0.50211587 0.99799504 0.27445771
0.33730041 0.82896706 0.46095902
0.50211587 0.99799504 0.39323980
0.33544920 0.83132837 0.33384876
0.49978437 0.00066005 0.50875848
0.33544920 0.83132837 0.21506667
0.49993129 0.99951749 0.62472889
0.66914823 0.16455388 0.59141725
0.83544920 0.33132837 0.27445771
0.67184513 0.16197424 0.46168770
0.83544920 0.33132837 0.39323980
0.66878254 0.16466170 0.33384876
0.83814811 0.32877874 0.50885859
0.66878254 0.16466170 0.21506667
0.83666581 0.33014823 0.62492725
0.67418303 0.49548928 0.58926174
0.83544920 0.66466170 0.27445771
0.67088295 0.49758745 0.46137993
0.83544920 0.66466170 0.39323980
0.66878254 0.49799504 0.33384876
0.83630728 0.66369008 0.51199135
0.66878254 0.49799504 0.21506667
0.84268057 0.65725972 0.63184193
0.65756768 0.83818152 0.58497285
0.83544920 0.99799504 0.27445771
0.66936460 0.82587132 0.46016988
0.83544920 0.99799504 0.39323980
0.66878254 0.83132837 0.33384876
0.83728216 0.99406011 0.50889766
0.66878254 0.83132837 0.21506667
0.83533925 0.99773076 0.62458582
0.10340223 0.26343726 0.57591746
0.26281587 0.23729504 0.27445771
0.07474920 0.09202837 0.27445771
0.23642691 0.06459703 0.57562565
0.10358484 0.26492045 0.45566211
0.26281587 0.23729504 0.39323980
0.07474920 0.09202837 0.39323980
0.23448484 0.06427059 0.45546186
0.09614920 0.25869504 0.33384876
0.27040203 0.23002351 0.51627809
0.06846077 0.09831977 0.51629999
0.24141587 0.07062837 0.33384876
0.09614920 0.25869504 0.21506667
0.26579496 0.23435649 0.64063701
0.07408008 0.09336251 0.64086252
0.24141587 0.07062837 0.21506667
0.10449309 0.59534510 0.57493260
0.26281587 0.57062837 0.27445771
0.07474920 0.42536170 0.27445771
0.23744507 0.39802339 0.57542757
0.10303728 0.59783876 0.45520927
0.26281587 0.57062837 0.39323980
0.07474920 0.42536170 0.39323980
0.23546342 0.39694614 0.45548945
0.09614920 0.59202837 0.33384876
0.27114846 0.56344702 0.51617947
0.06848008 0.43178135 0.51580830
0.24141587 0.40396170 0.33384876
0.09614920 0.59202837 0.21506667
0.26402411 0.57030445 0.64076572
0.07665443 0.42316879 0.64063451
0.24141587 0.40396170 0.21506667
0.10183239 0.93023692 0.57539032
0.26281587 0.90396170 0.27445771
0.07474920 0.75869504 0.27445771
0.23207674 0.73211041 0.57438092
0.10239073 0.93166717 0.45540850
0.26281587 0.90396170 0.39323980
0.07474920 0.75869504 0.39323980
0.23506338 0.73016536 0.45531164
0.09614920 0.92536170 0.33384876
0.26939116 0.89707840 0.51468559
0.06742546 0.76341476 0.51591808
0.24141587 0.73729504 0.33384876
0.09614920 0.92536170 0.21506667
0.26195800 0.90424201 0.64087408
0.07393389 0.75911111 0.64044617
0.24141587 0.73729504 0.21506667
0.43526173 0.26321196 0.57592949
0.59614920 0.23729504 0.27445771
0.40808254 0.09202837 0.27445771
0.56832771 0.06577677 0.57572845
0.43593386 0.26489634 0.45530213
0.59614920 0.23729504 0.39323980
0.40808254 0.09202837 0.39323980
0.56868370 0.06326397 0.45544009
0.42948254 0.25869504 0.33384876
0.60357638 0.22889981 0.51584402
0.40155060 0.09913369 0.51551275
0.57474920 0.07062837 0.33384876
0.42948254 0.25869504 0.21506667
0.59773459 0.23492118 0.64019513
0.40630385 0.09370779 0.64069322
0.57474920 0.07062837 0.21506667
0.43549906 0.59745303 0.57894731
0.59614920 0.57062837 0.27445771
0.40808254 0.42536170 0.27445771
0.57086090 0.39412924 0.57435799
0.43708737 0.59856030 0.45669392
0.59614920 0.57062837 0.39323980
0.40808254 0.42536170 0.39323980
0.56877720 0.39687875 0.45550276
0.42948254 0.59202837 0.33384876
0.60417751 0.56337392 0.51614465
0.40285390 0.43166477 0.51622111
0.57474920 0.40396170 0.33384876
0.42948254 0.59202837 0.21506667
0.59826796 0.56129725 0.63328244
0.40790720 0.42533382 0.64034834
0.57474920 0.40396170 0.21506667
0.43382892 0.93381024 0.57498555
0.59614920 0.90396170 0.27445771
0.40808254 0.75869504 0.27445771
0.56903484 0.73274859 0.57889233
0.43670493 0.93186748 0.45557811
0.59614920 0.90396170 0.39323980
0.40808254 0.75869504 0.39323980
0.56768408 0.72986208 0.45716914
0.42948254 0.92536170 0.33384876
0.60365451 0.89611119 0.51714786
0.40122854 0.76526479 0.51581118
0.57474920 0.73729504 0.33384876
0.42948254 0.92536170 0.21506667
0.59658627 0.90481673 0.63896417
0.39945855 0.76094561 0.63271333
0.57474920 0.73729504 0.21506667
0.76913737 0.26287134 0.57556412
0.92948254 0.23729504 0.27445771
0.74141587 0.09202837 0.27445771
0.90338689 0.06512585 0.57602771
0.77016415 0.26448422 0.45535546
0.92948254 0.23729504 0.39323980
0.74141587 0.09202837 0.39323980
0.90204969 0.06322327 0.45555226
0.76281587 0.25869504 0.33384876
0.93709831 0.22969828 0.51579561
0.73518519 0.09790040 0.51613480
0.90808254 0.07062837 0.33384876
0.76281587 0.25869504 0.21506667
0.93201996 0.23441302 0.64078634
0.73992601 0.09270226 0.64017917
0.90808254 0.07062837 0.21506667
0.77181250 0.59721585 0.57886984
0.92948254 0.57062837 0.27445771
0.74141587 0.42536170 0.27445771
0.90442865 0.39507795 0.57483410
0.77010350 0.59937760 0.45665241
0.92948254 0.57062837 0.39323980
0.74141587 0.42536170 0.39323980
0.90219443 0.39681091 0.45532325
0.76281587 0.59202837 0.33384876
0.93675430 0.56357628 0.51516527
0.73630920 0.43154606 0.51529926
0.90808254 0.40396170 0.33384876
0.76281587 0.59202837 0.21506667
0.93836339 0.56331166 0.63461060
0.74347821 0.42260769 0.64066290
0.90808254 0.40396170 0.21506667
0.76913051 0.93233301 0.57482657
0.92948254 0.90396170 0.27445771
0.74141587 0.75869504 0.27445771
0.90234024 0.73150868 0.57959776
0.76933326 0.93104244 0.45549487
0.92948254 0.90396170 0.39323980
0.74141587 0.75869504 0.39323980
0.90063733 0.73009545 0.45658371
0.76281587 0.92536170 0.33384876
0.93654331 0.89568430 0.51674526
0.73403613 0.76518912 0.51607981
0.90808254 0.73729504 0.33384876
0.76281587 0.92536170 0.21506667
0.93165538 0.90432118 0.64065418
0.73881674 0.76584841 0.63794542
0.90808254 0.73729504 0.21506667
0.52156015 0.68612684 0.70698586
0.47211243 0.67809462 0.77644387
0.40802877 0.55976696 0.77823066
0.56100480 0.68613055 0.83011379
0.38855255 0.78191569 0.78070980
0.36061635 0.55172833 0.74441892
0.45763358 0.49880739 0.77713074
0.36582676 0.55384145 0.81420059
0.61367215 0.62929740 0.82562431
0.59764839 0.75604863 0.83002933
0.52763791 0.67843123 0.86846968
0.33814095 0.77279321 0.81331543
0.42672742 0.85042680 0.78748452
0.34823036 0.78803247 0.74372871
0.69853112 0.75628109 0.68017805
0.80737520 0.65770517 0.73634726
position of ions in cartesian coordinates (Angst):
0.04744498 2.26675374 14.66846319
2.33516383 4.58404065 6.79775758
0.04986284 2.24758585 11.43431648
2.33516383 4.58404065 9.73974764
0.02927378 2.27815060 8.26875273
2.35685335 4.57828307 12.60545980
0.02927378 2.27815060 5.32676268
2.38147666 4.57671802 15.47010125
0.12774114 6.78647791 14.57192512
2.33516383 9.19582060 6.79775758
0.02503339 6.90077954 11.40923669
2.33516383 9.19582060 9.73974764
0.02927378 6.88993070 8.26875273
2.37330343 9.15692670 12.60821152
0.02927378 6.88993070 5.32676268
2.33243356 9.18830511 15.47144665
0.00371078 11.48130200 14.67214470
2.33516383 13.80760070 6.79775758
0.04728186 11.45180879 11.44487159
2.33516383 13.80760070 9.73974764
0.02927378 11.50171065 8.26875273
2.33819930 13.78326060 12.60252852
0.02927378 11.50171065 5.32676268
2.33474697 13.79175135 15.47533150
4.63548183 2.27765170 14.64315331
6.94694378 4.58404065 6.79775758
4.62919533 2.29048979 11.40991186
6.94694378 4.58404065 9.73974764
4.64105373 2.27815060 8.26875273
6.98971228 4.55045522 12.60600024
4.64105373 2.27815060 5.32676268
6.96013993 4.58736791 15.46877641
4.70150338 6.94529807 14.66227640
6.94694378 9.19582060 6.79775758
4.69236417 6.86431733 11.44119280
6.94694378 9.19582060 9.73974764
4.64105373 6.88993070 8.26875273
6.94111620 9.13956985 12.71196649
4.64105373 6.88993070 5.32676268
7.00633820 9.23082291 15.72112156
4.58811018 11.53064505 14.57531511
6.94694378 13.80760070 6.79775758
4.66666585 11.46904112 11.41701457
6.94694378 13.80760070 9.73974764
4.64105373 11.50171065 8.26875273
6.91468669 0.00913202 12.60090968
4.64105373 11.50171065 5.32676268
6.91671937 13.82866431 15.47326016
9.25789327 2.27665888 14.64819879
11.55872373 4.58404065 6.79775758
9.29520580 2.24096868 11.43506249
11.55872373 4.58404065 9.73974764
9.25283383 2.27815060 8.26875273
11.59606407 4.54876565 12.60338920
9.25283383 2.27815060 5.32676268
11.57555595 4.56771301 15.47817313
9.32755144 6.85526266 14.59481121
11.55872373 9.19582060 6.79775758
9.28189371 6.88429155 11.42743965
11.55872373 9.19582060 9.73974764
9.25283383 6.88993070 8.26875273
11.57059556 9.18237791 12.68098128
9.25283383 6.88993070 5.32676268
11.65877220 9.09341169 15.64943565
9.09767243 11.59652631 14.48858415
11.55872373 13.80760070 6.79775758
9.26088682 11.42621051 11.39746918
11.55872373 13.80760070 9.73974764
9.25283383 11.50171065 8.26875273
11.58408336 13.75315960 12.60435689
9.25283383 11.50171065 5.32676268
11.55720254 13.80394429 15.46971661
1.43060501 3.64474406 14.26430061
3.63614692 3.28305756 6.79775758
1.03418060 1.27324379 6.79775758
3.27104668 0.89372187 14.25707307
1.43313148 3.66526450 11.28582091
3.63614692 3.28305756 9.73974764
1.03418060 1.27324379 9.73974764
3.24417749 0.88920546 11.28086113
1.33025687 3.57913383 8.26875273
3.74110402 3.18245347 12.78715508
0.94717803 1.36028745 12.78769750
3.34007064 0.97716751 8.26875273
1.33025687 3.57913383 5.32676268
3.67736364 3.24240172 15.86727184
1.02492309 1.29170207 15.87285726
3.34007064 0.97716751 5.32676268
1.44569743 8.23680188 14.23990764
3.63614692 7.89483751 6.79775758
1.03418060 5.88502374 6.79775758
3.28513327 5.50678893 14.25216704
1.42555580 8.27130251 11.27460499
3.63614692 7.89483751 9.73974764
1.03418060 5.88502374 9.73974764
3.25771647 5.49188481 11.28154448
1.33025687 8.19091379 8.26875273
3.75143113 7.79548109 12.78471247
0.94744519 5.97384178 12.77551934
3.34007064 5.58894747 8.26875273
1.33025687 8.19091379 5.32676268
3.65286333 7.89035597 15.87045972
1.06054010 5.85468409 15.86720992
3.34007064 5.58894747 5.32676268
1.40888574 12.87014407 14.25124443
3.63614692 12.50661747 6.79775758
1.03418060 10.49680383 6.79775758
3.21086060 10.12899644 14.22624365
1.41661056 12.88993206 11.27953951
3.63614692 12.50661747 9.73974764
1.03418060 10.49680383 9.73974764
3.25218178 10.10208601 11.27714049
1.33025687 12.80269374 8.26875273
3.72711829 12.41138467 12.74771211
0.93285416 10.56210277 12.77823837
3.34007064 10.20072756 8.26875273
1.33025687 12.80269374 5.32676268
3.62427800 12.51049565 15.87314358
1.02290051 10.50256030 15.86254512
3.34007064 10.20072756 5.32676268
6.02199402 3.64162696 14.26459857
8.24792687 3.28305756 6.79775758
5.64596069 1.27324379 6.79775758
7.86300710 0.91004398 14.25961922
6.03129317 3.66493093 11.27690494
8.24792687 3.28305756 9.73974764
5.64596069 1.27324379 9.73974764
7.86793234 0.87527853 11.28032193
5.94203696 3.57913383 8.26875273
8.35068443 3.16690670 12.77640405
5.55558908 1.37154831 12.76819917
7.95185060 0.97716751 8.26875273
5.94203696 3.57913383 5.32676268
8.26986128 3.25021440 15.85632737
5.62135191 1.29647914 15.86866405
7.95185060 0.97716751 5.32676268
6.02527756 8.26596580 14.33934382
8.24792687 7.89483751 6.79775758
5.64596069 5.88502374 6.79775758
7.89805464 5.45291204 14.22567572
6.04725237 8.28128526 11.31137674
8.24792687 7.89483751 9.73974764
5.64596069 5.88502374 9.73974764
7.86922595 5.49095245 11.28187414
5.94203696 8.19091379 8.26875273
8.35900127 7.79446973 12.78385005
5.57362068 5.97222886 12.78574380
7.95185060 5.58894747 8.26875273
5.94203696 8.19091379 5.32676268
8.27724064 7.76573829 15.68511414
5.64353480 5.88463801 15.86012207
7.95185060 5.58894747 5.32676268
6.00217061 12.91958217 14.24121910
8.24792687 12.50661747 6.79775758
5.64596069 10.49680383 6.79775758
7.87279048 10.13782588 14.33798207
6.04196119 12.89270342 11.28374041
8.24792687 12.50661747 9.73974764
5.64596069 10.49680383 9.73974764
7.85410226 10.09789003 11.32314697
5.94203696 12.80269374 8.26875273
8.35176539 12.39800299 12.80869751
5.55113327 10.58769856 12.77559067
7.95185060 10.20072756 8.26875273
5.94203696 12.80269374 5.32676268
8.25397388 12.51844710 15.82583900
5.52664486 10.52794124 15.67101845
7.95185060 10.20072756 5.32676268
10.64127702 3.63691437 14.25554910
12.85970696 3.28305756 6.79775758
10.25774064 1.27324379 6.79775758
12.49866477 0.90103828 14.26703128
10.65548287 3.65922911 11.27822582
12.85970696 3.28305756 9.73974764
10.25774064 1.27324379 9.73974764
12.48016416 0.87471544 11.28310015
10.55381692 3.57913383 8.26875273
12.96507373 3.17795380 12.77520504
10.17153707 1.35448532 12.78360608
12.56363069 0.97716751 8.26875273
10.55381692 3.57913383 5.32676268
12.89481303 3.24318383 15.87097044
10.23712792 1.28256729 15.85593208
12.56363069 0.97716751 5.32676268
10.67828835 8.26268434 14.33742504
12.85970696 7.89483751 6.79775758
10.25774064 5.88502374 6.79775758
12.51307788 5.46603776 14.23746800
10.65464376 8.29259288 11.31034862
12.85970696 7.89483751 9.73974764
10.25774064 5.88502374 9.73974764
12.48216669 5.49001386 11.27742804
10.55381692 8.19091379 8.26875273
12.96031424 7.79726945 12.75959280
10.18708813 5.97058647 12.76291146
12.56363069 5.58894747 8.26875273
10.55381692 8.19091379 5.32676268
12.98257654 7.79360834 15.71800996
10.28627382 5.84692108 15.86791308
12.56363069 5.58894747 5.32676268
10.64118211 12.89914419 14.23728149
12.85970696 12.50661747 6.79775758
10.25774064 10.49680383 6.79775758
12.48418402 10.12067130 14.35545414
10.64398723 12.88128871 11.28167872
12.85970696 12.50661747 9.73974764
10.25774064 10.49680383 9.73974764
12.46062368 10.10111878 11.30864707
10.55381692 12.80269374 8.26875273
12.95739512 12.39209682 12.79872593
10.15563943 10.58665164 12.78224409
12.56363069 10.20072756 8.26875273
10.55381692 12.80269374 5.32676268
12.88976895 12.51159099 15.86769710
10.22178080 10.59577314 15.80060664
12.56363069 10.20072756 5.32676268
7.21596201 9.49279811 17.51059750
6.53183599 9.38166962 19.23093071
5.64521676 7.74456621 19.27518586
7.76169215 9.49284944 20.56022515
5.37575664 10.81806942 19.33658910
4.98924981 7.63334903 18.43773803
6.33151617 6.90116984 19.24794308
5.06133761 7.66258477 20.16608765
8.49036284 8.70654349 20.44902989
8.26866868 10.46018985 20.55813324
7.30004988 9.38632673 21.51022230
4.67829501 10.69185681 20.14416404
5.90391894 11.76594392 19.50438509
4.81788543 10.90269715 18.42064294
9.66441555 10.46340602 16.84662274
11.17031040 9.09957465 18.23781948
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 86205
maximum and minimum number of plane-waves per node : 86205 86205
maximum number of plane-waves: 86205
maximum index in each direction:
IXMAX= 22 IYMAX= 22 IZMAX= 40
IXMIN= -22 IYMIN= -22 IZMIN= -40
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 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 162 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 801759. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35370. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3608. kBytes
wavefun : 502691. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 45 NGZ = 81
(NGX =140 NGY =140 NGZ =252)
gives a total of 164025 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1767.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1406
Maximum index for augmentation-charges 1766 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.2446419E+05 (-0.7792597E+05)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -794448.94145064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.82904459
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = 0.00852555
eigenvalues EBANDS = -6212.01756128
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24464.18558203 eV
energy without entropy = 24464.17705648 energy(sigma->0) = 24464.18274018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.2214655E+05 (-0.2110184E+05)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -794448.94145064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.82904459
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.01302393
eigenvalues EBANDS = -28358.54528615
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2317.63630768 eV
energy without entropy = 2317.64933161 energy(sigma->0) = 2317.64064899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2556
total energy-change (2. order) :-0.4438024E+04 (-0.4391628E+04)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -794448.94145064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.82904459
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.07817032
eigenvalues EBANDS = -32796.50396063
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2120.38751319 eV
energy without entropy = -2120.30934287 energy(sigma->0) = -2120.36145642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) :-0.4371482E+03 (-0.4364569E+03)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -794448.94145064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.82904459
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.07668974
eigenvalues EBANDS = -33233.65359773
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2557.53566971 eV
energy without entropy = -2557.45897997 energy(sigma->0) = -2557.51010646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.5916522E+02 (-0.5915041E+02)
number of electron 1767.0001460 magnetization
augmentation part 360.2868341 magnetization
Broyden mixing:
rms(total) = 0.19031E+02 rms(broyden)= 0.19027E+02
rms(prec ) = 0.19842E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -794448.94145064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.82904459
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.07687609
eigenvalues EBANDS = -33292.81862643
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2616.70088476 eV
energy without entropy = -2616.62400866 energy(sigma->0) = -2616.67525939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.6123433E+03 (-0.4327799E+03)
number of electron 1767.0000823 magnetization
augmentation part 376.1711684 magnetization
Broyden mixing:
rms(total) = 0.86664E+01 rms(broyden)= 0.86565E+01
rms(prec ) = 0.90425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7672
0.7672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -794605.91227270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8604.31268412
PAW double counting = 163901.24023701 -163004.07023598
entropy T*S EENTRO = 0.05210887
eigenvalues EBANDS = -32331.29981443
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.35754731 eV
energy without entropy = -2004.40965618 energy(sigma->0) = -2004.37491693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) : 0.1065898E+02 (-0.1174426E+03)
number of electron 1767.0001072 magnetization
augmentation part 343.4878752 magnetization
Broyden mixing:
rms(total) = 0.52182E+01 rms(broyden)= 0.52167E+01
rms(prec ) = 0.53869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
1.6150 0.6097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -795262.98930801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8581.08060606
PAW double counting = 174295.74898094 -173361.82951069
entropy T*S EENTRO = 0.04616964
eigenvalues EBANDS = -31677.07525123
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1993.69856749 eV
energy without entropy = -1993.74473713 energy(sigma->0) = -1993.71395737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) : 0.2821986E+02 (-0.1970880E+02)
number of electron 1767.0000968 magnetization
augmentation part 351.5630254 magnetization
Broyden mixing:
rms(total) = 0.22368E+01 rms(broyden)= 0.22358E+01
rms(prec ) = 0.23271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
2.1329 0.9897 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -795184.71186194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8574.98714643
PAW double counting = 189771.59106008 -188713.82156523
entropy T*S EENTRO = 0.07892171
eigenvalues EBANDS = -31844.92215489
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1965.47870804 eV
energy without entropy = -1965.55762974 energy(sigma->0) = -1965.50501527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.7773463E+00 (-0.4943761E+01)
number of electron 1767.0000997 magnetization
augmentation part 347.7557097 magnetization
Broyden mixing:
rms(total) = 0.13081E+01 rms(broyden)= 0.13078E+01
rms(prec ) = 0.14257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
2.0695 1.1316 0.5467 0.5467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -795480.90987004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8577.43006567
PAW double counting = 198543.53062048 -197350.31485214
entropy T*S EENTRO = 0.07568317
eigenvalues EBANDS = -31687.38744730
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1966.25605436 eV
energy without entropy = -1966.33173753 energy(sigma->0) = -1966.28128209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.1462831E+01 (-0.1935612E+01)
number of electron 1767.0001008 magnetization
augmentation part 345.6504683 magnetization
Broyden mixing:
rms(total) = 0.65370E+00 rms(broyden)= 0.65348E+00
rms(prec ) = 0.68185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
2.1774 1.4389 0.8393 0.5519 0.5691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -795781.43969104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8581.00854096
PAW double counting = 199012.06390439 -197777.95579090
entropy T*S EENTRO = 0.04031699
eigenvalues EBANDS = -31429.83024914
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.79322293 eV
energy without entropy = -1964.83353992 energy(sigma->0) = -1964.80666193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3069
total energy-change (2. order) :-0.1010872E-01 (-0.3661952E+00)
number of electron 1767.0001006 magnetization
augmentation part 344.9450085 magnetization
Broyden mixing:
rms(total) = 0.32041E+00 rms(broyden)= 0.32013E+00
rms(prec ) = 0.34091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
2.4372 1.8135 0.9148 0.5304 0.6083 0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796004.17817598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8586.65946610
PAW double counting = 200311.42638824 -199008.41902621
entropy T*S EENTRO = 0.03345071
eigenvalues EBANDS = -31281.64518031
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.80333166 eV
energy without entropy = -1964.83678237 energy(sigma->0) = -1964.81448189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) : 0.2183114E-01 (-0.1099050E+00)
number of electron 1767.0001012 magnetization
augmentation part 344.6612152 magnetization
Broyden mixing:
rms(total) = 0.17411E+00 rms(broyden)= 0.17399E+00
rms(prec ) = 0.19215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
2.6396 1.7022 1.0065 0.6662 0.6662 0.5492 0.5492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796183.17838011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8590.76065224
PAW double counting = 201244.98123298 -199893.63826527
entropy T*S EENTRO = 0.04316170
eigenvalues EBANDS = -31155.06964787
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.78150052 eV
energy without entropy = -1964.82466222 energy(sigma->0) = -1964.79588775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3069
total energy-change (2. order) : 0.4752000E-01 (-0.3199552E-01)
number of electron 1767.0001008 magnetization
augmentation part 344.7955542 magnetization
Broyden mixing:
rms(total) = 0.76236E-01 rms(broyden)= 0.76170E-01
rms(prec ) = 0.94589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
2.7371 1.4429 1.4429 0.7090 0.7090 0.6512 0.5511 0.5511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796239.64866460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.43828740
PAW double counting = 201579.16503947 -200217.29830242
entropy T*S EENTRO = 0.04203012
eigenvalues EBANDS = -31109.75211629
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.73398052 eV
energy without entropy = -1964.77601064 energy(sigma->0) = -1964.74799056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) : 0.1310409E-01 (-0.6005104E-02)
number of electron 1767.0001007 magnetization
augmentation part 344.8253429 magnetization
Broyden mixing:
rms(total) = 0.57219E-01 rms(broyden)= 0.57202E-01
rms(prec ) = 0.73782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
2.6047 2.0566 1.2533 1.2533 0.6859 0.6859 0.5623 0.5656 0.5656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796285.87322852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.52627753
PAW double counting = 201682.73551416 -200316.54192992
entropy T*S EENTRO = 0.04266793
eigenvalues EBANDS = -31067.92992341
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.72087642 eV
energy without entropy = -1964.76354435 energy(sigma->0) = -1964.73509907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.1190509E-01 (-0.4522853E-02)
number of electron 1767.0001009 magnetization
augmentation part 344.6756953 magnetization
Broyden mixing:
rms(total) = 0.31488E-01 rms(broyden)= 0.31463E-01
rms(prec ) = 0.46751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
2.6405 2.6087 1.3041 1.3041 0.7814 0.6816 0.6816 0.5287 0.5603 0.5603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796351.12506092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.79442642
PAW double counting = 201556.02905648 -200185.45974325
entropy T*S EENTRO = 0.04803516
eigenvalues EBANDS = -31007.31543103
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.70897133 eV
energy without entropy = -1964.75700649 energy(sigma->0) = -1964.72498305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.9212512E-02 (-0.1304813E-02)
number of electron 1767.0001009 magnetization
augmentation part 344.6790505 magnetization
Broyden mixing:
rms(total) = 0.25222E-01 rms(broyden)= 0.25211E-01
rms(prec ) = 0.39399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
2.7300 2.6046 1.3256 1.3256 0.7788 0.7053 0.7053 0.5624 0.5624 0.5356
0.5356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796411.10859688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.09839451
PAW double counting = 201555.41337632 -200181.26676712
entropy T*S EENTRO = 0.06647374
eigenvalues EBANDS = -30951.22238519
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.69975882 eV
energy without entropy = -1964.76623255 energy(sigma->0) = -1964.72191673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) : 0.8468309E-02 ( 0.9752226E-04)
number of electron 1767.0001009 magnetization
augmentation part 344.6695477 magnetization
Broyden mixing:
rms(total) = 0.32092E-01 rms(broyden)= 0.32084E-01
rms(prec ) = 0.48026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0317
2.7291 2.6068 1.3261 1.3261 0.7781 0.7057 0.7057 0.5619 0.5619 0.5352
0.5352 0.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796432.69474395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14238896
PAW double counting = 201553.01383526 -200178.86588008
entropy T*S EENTRO = 0.08324688
eigenvalues EBANDS = -30929.68988338
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.69129051 eV
energy without entropy = -1964.77453738 energy(sigma->0) = -1964.71903947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2853
total energy-change (2. order) : 0.2966733E-02 (-0.5058623E-03)
number of electron 1767.0001009 magnetization
augmentation part 344.6708964 magnetization
Broyden mixing:
rms(total) = 0.27397E-01 rms(broyden)= 0.27394E-01
rms(prec ) = 0.38620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
2.8573 2.4862 1.3334 1.3334 0.9265 0.6744 0.6744 0.5720 0.5720 0.5326
0.5326 0.4090 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796436.27553319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14464080
PAW double counting = 201548.86307400 -200174.75492400
entropy T*S EENTRO = 0.08076034
eigenvalues EBANDS = -30926.06608752
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.68832378 eV
energy without entropy = -1964.76908411 energy(sigma->0) = -1964.71524389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.6952947E-03 (-0.1598749E-03)
number of electron 1767.0001009 magnetization
augmentation part 344.6778360 magnetization
Broyden mixing:
rms(total) = 0.20082E-01 rms(broyden)= 0.20080E-01
rms(prec ) = 0.30530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
2.8119 2.5797 1.4948 1.4948 0.7689 0.7689 0.8839 0.8839 0.6563 0.6563
0.5844 0.5844 0.5363 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796447.93882546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21433786
PAW double counting = 201561.32205234 -200186.77361292
entropy T*S EENTRO = 0.07908309
eigenvalues EBANDS = -30914.91040920
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.68762848 eV
energy without entropy = -1964.76671157 energy(sigma->0) = -1964.71398951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.5573795E-02 (-0.3537841E-02)
number of electron 1767.0001008 magnetization
augmentation part 344.7215727 magnetization
Broyden mixing:
rms(total) = 0.52828E-01 rms(broyden)= 0.52805E-01
rms(prec ) = 0.69083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
3.3145 2.5948 1.7782 1.7782 1.0111 0.6440 0.6440 0.7384 0.7384 0.5787
0.5787 0.5904 0.5673 0.5126 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796483.74334471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.24436242
PAW double counting = 201548.11756291 -200174.05943993
entropy T*S EENTRO = 0.06205757
eigenvalues EBANDS = -30878.63414635
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.69320228 eV
energy without entropy = -1964.75525984 energy(sigma->0) = -1964.71388813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.6849554E-02 (-0.3116621E-03)
number of electron 1767.0001008 magnetization
augmentation part 344.7609640 magnetization
Broyden mixing:
rms(total) = 0.99423E-01 rms(broyden)= 0.99412E-01
rms(prec ) = 0.13073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
3.4494 2.5971 1.8073 1.8073 1.0012 0.6872 0.6872 0.7364 0.7364 0.6005
0.6005 0.5810 0.5810 0.5226 0.4414 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796502.90138861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.29267917
PAW double counting = 201545.81168501 -200171.66063391
entropy T*S EENTRO = 0.05507425
eigenvalues EBANDS = -30859.61721354
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.70005183 eV
energy without entropy = -1964.75512608 energy(sigma->0) = -1964.71840991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.2664954E-01 (-0.2540925E-03)
number of electron 1767.0001007 magnetization
augmentation part 344.8527121 magnetization
Broyden mixing:
rms(total) = 0.21881E+00 rms(broyden)= 0.21879E+00
rms(prec ) = 0.29066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
3.5115 2.7993 2.0884 1.5716 1.0436 1.0436 0.6429 0.6429 0.6497 0.6497
0.6512 0.5830 0.5830 0.5241 0.4742 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796504.93577845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.30461982
PAW double counting = 201548.95332751 -200174.64638810
entropy T*S EENTRO = 0.04523533
eigenvalues EBANDS = -30857.76746330
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.72670137 eV
energy without entropy = -1964.77193671 energy(sigma->0) = -1964.74177982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2718
total energy-change (2. order) : 0.3815704E-02 (-0.1280250E-03)
number of electron 1767.0001007 magnetization
augmentation part 344.8389391 magnetization
Broyden mixing:
rms(total) = 0.19975E+00 rms(broyden)= 0.19975E+00
rms(prec ) = 0.26527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
4.5855 2.8540 2.2860 1.2785 1.2785 1.0747 0.5235 0.5235 0.6879 0.6879
0.4791 0.4791 0.5470 0.5470 0.5474 0.5474 0.5049 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796511.84910688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25405949
PAW double counting = 201543.11137754 -200169.44803300
entropy T*S EENTRO = 0.04564382
eigenvalues EBANDS = -30850.15657244
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.72288567 eV
energy without entropy = -1964.76852949 energy(sigma->0) = -1964.73810028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) : 0.1483881E-01 (-0.1554798E-03)
number of electron 1767.0001008 magnetization
augmentation part 344.7814809 magnetization
Broyden mixing:
rms(total) = 0.12038E+00 rms(broyden)= 0.12037E+00
rms(prec ) = 0.16018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
4.9261 2.8223 2.2474 1.4917 1.4917 1.0058 0.5998 0.5998 0.8265 0.8265
0.6267 0.6267 0.5837 0.5837 0.5983 0.5234 0.4708 0.3846 0.3846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796527.85780514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.22919757
PAW double counting = 201537.73016098 -200164.66611533
entropy T*S EENTRO = 0.05141374
eigenvalues EBANDS = -30833.51464447
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.70804686 eV
energy without entropy = -1964.75946059 energy(sigma->0) = -1964.72518477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) : 0.7497056E-02 (-0.1173574E-01)
number of electron 1767.0001009 magnetization
augmentation part 344.6830016 magnetization
Broyden mixing:
rms(total) = 0.16277E-01 rms(broyden)= 0.15927E-01
rms(prec ) = 0.19197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
4.9994 2.8024 2.1921 1.6616 1.6616 1.0207 0.9898 0.9898 0.5651 0.5651
0.6733 0.6733 0.5500 0.5500 0.5451 0.5451 0.4998 0.4998 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796540.96745893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21888571
PAW double counting = 201537.82420438 -200164.98244481
entropy T*S EENTRO = 0.07627085
eigenvalues EBANDS = -30820.18975280
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.70054980 eV
energy without entropy = -1964.77682065 energy(sigma->0) = -1964.72597342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.4325433E-02 (-0.3758159E-03)
number of electron 1767.0001009 magnetization
augmentation part 344.6677296 magnetization
Broyden mixing:
rms(total) = 0.29998E-01 rms(broyden)= 0.29980E-01
rms(prec ) = 0.39091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
4.9928 2.7990 2.1816 1.6146 1.6146 1.0444 1.0076 1.0076 0.5590 0.5590
0.6703 0.6703 0.5139 0.5139 0.5333 0.5333 0.5093 0.5093 0.3946 0.3946
0.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796546.33157754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.22121592
PAW double counting = 201538.47782921 -200165.65076558
entropy T*S EENTRO = 0.08128793
eigenvalues EBANDS = -30814.82261097
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.70487523 eV
energy without entropy = -1964.78616317 energy(sigma->0) = -1964.73197121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2655
total energy-change (2. order) :-0.7627132E-03 (-0.3164763E-04)
number of electron 1767.0001009 magnetization
augmentation part 344.6662640 magnetization
Broyden mixing:
rms(total) = 0.30729E-01 rms(broyden)= 0.30728E-01
rms(prec ) = 0.40405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
5.1542 2.7378 2.1717 1.4355 1.4355 1.0910 1.0910 1.0577 0.8059 0.8059
0.5826 0.5826 0.6482 0.6482 0.5643 0.5643 0.5553 0.5553 0.4983 0.4983
0.3868 0.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796547.08883074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.22308978
PAW double counting = 201538.22685598 -200165.36384043
entropy T*S EENTRO = 0.08165372
eigenvalues EBANDS = -30814.10431207
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.70563795 eV
energy without entropy = -1964.78729167 energy(sigma->0) = -1964.73285586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.1619137E-02 (-0.1631780E-04)
number of electron 1767.0001009 magnetization
augmentation part 344.6649475 magnetization
Broyden mixing:
rms(total) = 0.31310E-01 rms(broyden)= 0.31310E-01
rms(prec ) = 0.41222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
5.4725 2.4600 2.4600 1.9109 1.9109 1.3870 1.3870 0.5781 0.5781 0.9626
0.8554 0.8554 0.3884 0.3884 0.6761 0.6761 0.5870 0.5870 0.5115 0.5115
0.5501 0.5019 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796550.30735596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.23284775
PAW double counting = 201539.50570635 -200166.50476864
entropy T*S EENTRO = 0.08176228
eigenvalues EBANDS = -30811.03519465
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.70725708 eV
energy without entropy = -1964.78901936 energy(sigma->0) = -1964.73451118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.3897824E-02 (-0.4385215E-04)
number of electron 1767.0001009 magnetization
augmentation part 344.6610306 magnetization
Broyden mixing:
rms(total) = 0.34133E-01 rms(broyden)= 0.34133E-01
rms(prec ) = 0.45125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
5.8103 2.7561 2.2559 2.2559 1.5816 1.5816 1.3558 1.2433 0.5754 0.5754
0.8199 0.8199 0.3879 0.3879 0.6636 0.6636 0.5501 0.5501 0.6520 0.5859
0.5859 0.5247 0.4708 0.4708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796555.75012997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.24181420
PAW double counting = 201542.50090762 -200169.34684282
entropy T*S EENTRO = 0.08234648
eigenvalues EBANDS = -30805.75899622
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.71115491 eV
energy without entropy = -1964.79350139 energy(sigma->0) = -1964.73860374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.1274681E-02 (-0.1465913E-04)
number of electron 1767.0001009 magnetization
augmentation part 344.6602836 magnetization
Broyden mixing:
rms(total) = 0.34734E-01 rms(broyden)= 0.34734E-01
rms(prec ) = 0.46008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
6.0632 2.8731 2.4920 2.1636 1.8588 1.1754 1.1754 1.1165 1.1165 0.5755
0.5755 0.9764 0.3877 0.3877 0.6728 0.6728 0.6960 0.6960 0.5603 0.5603
0.5624 0.5624 0.5279 0.4654 0.4654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796557.52592331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.23747117
PAW double counting = 201541.70654040 -200168.57955024
entropy T*S EENTRO = 0.08240864
eigenvalues EBANDS = -30803.95312205
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.71242959 eV
energy without entropy = -1964.79483823 energy(sigma->0) = -1964.73989914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.1577792E-03 (-0.5198917E-05)
number of electron 1767.0001009 magnetization
augmentation part 344.6633691 magnetization
Broyden mixing:
rms(total) = 0.33674E-01 rms(broyden)= 0.33674E-01
rms(prec ) = 0.44654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
6.7726 3.1642 2.5958 2.2184 1.7184 1.7184 1.4174 1.4174 1.1306 0.5768
0.5768 0.9266 0.9266 0.3879 0.3879 0.6764 0.6764 0.5572 0.5572 0.6111
0.6111 0.5845 0.5845 0.5218 0.4638 0.4638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796558.07545591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.23596941
PAW double counting = 201542.98800637 -200169.88742185
entropy T*S EENTRO = 0.08236069
eigenvalues EBANDS = -30803.37547633
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.71227181 eV
energy without entropy = -1964.79463250 energy(sigma->0) = -1964.73972538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2745
total energy-change (2. order) : 0.1667362E-02 (-0.3665090E-04)
number of electron 1767.0001008 magnetization
augmentation part 344.6692168 magnetization
Broyden mixing:
rms(total) = 0.26808E-01 rms(broyden)= 0.26808E-01
rms(prec ) = 0.35358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
7.0352 3.0010 2.7686 2.0350 2.0350 2.1341 1.3419 1.1256 1.1256 0.9912
0.9912 0.5767 0.5767 0.3878 0.3878 0.6981 0.6981 0.6207 0.6207 0.6147
0.5363 0.5363 0.5415 0.5415 0.5313 0.4637 0.4637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796557.89242544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.24110786
PAW double counting = 201544.62653277 -200171.46251984
entropy T*S EENTRO = 0.08057941
eigenvalues EBANDS = -30803.62362502
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.71060445 eV
energy without entropy = -1964.79118386 energy(sigma->0) = -1964.73746425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.8579661E-03 (-0.2917546E-04)
number of electron 1767.0001008 magnetization
augmentation part 344.6740274 magnetization
Broyden mixing:
rms(total) = 0.20382E-01 rms(broyden)= 0.20382E-01
rms(prec ) = 0.26615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
7.0200 2.9835 2.7033 2.0962 2.0962 2.1640 1.2774 1.1421 1.1421 0.9717
0.9717 0.5766 0.5766 0.3878 0.3878 0.6868 0.6868 0.6255 0.6255 0.5688
0.5688 0.6023 0.4409 0.4409 0.5395 0.4802 0.4802 0.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796557.10592961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.24124176
PAW double counting = 201545.45242543 -200172.26321527
entropy T*S EENTRO = 0.07861295
eigenvalues EBANDS = -30804.43262755
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.70974648 eV
energy without entropy = -1964.78835944 energy(sigma->0) = -1964.73595080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1801124E-03 (-0.4833135E-05)
number of electron 1767.0001008 magnetization
augmentation part 344.6748299 magnetization
Broyden mixing:
rms(total) = 0.18280E-01 rms(broyden)= 0.18280E-01
rms(prec ) = 0.23869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
7.1173 3.2006 2.7337 2.1394 2.1394 2.1609 1.3303 1.1224 1.1224 0.9325
0.9325 0.7493 0.7493 0.5762 0.5762 0.3878 0.3878 0.6839 0.6839 0.5949
0.5949 0.5652 0.5652 0.5963 0.5502 0.5502 0.5292 0.4634 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 633811.49736832
-Hartree energ DENC = -796556.78641072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.24103886
PAW double counting = 201545.44165511 -200172.24944573
entropy T*S EENTRO = 0.07802383
eigenvalues EBANDS = -30804.75417352
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.70956637 eV
energy without entropy = -1964.78759020 energy(sigma->0) = -1964.73557431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------