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 2024.04.22 21:06:20
running on 9 total cores
distrk: each k-point on 9 cores, 1 groups
distr: one band on NCORE= 1 cores, 9 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 = 200
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 = 0.77 1.25
NPAR = 9
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru_pv 28Jan2005
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
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 Ru_pv 28Jan2005
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= 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
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Ru_pv 28Jan2005 :
energy of atom 2 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (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 0.226 0.321 0.262- 4 1.42 63 1.42 57 1.42
2 0.101 0.326 0.723- 3 1.42 12 1.42 6 1.42
3 0.017 0.326 0.723- 2 1.42 165 1.42 163 1.42
4 0.142 0.321 0.262- 1 1.42 8 1.42 10 1.42
5 0.017 0.362 0.268- 10 1.42 157 1.42 169 1.42
6 0.142 0.285 0.717- 9 1.42 14 1.42 2 1.42
7 0.226 0.367 0.716- 12 1.42 67 1.42 55 1.42
8 0.101 0.280 0.270- 11 1.42 4 1.42 16 1.42
9 0.226 0.285 0.717- 6 1.42 55 1.42 69 1.42
10 0.101 0.362 0.268- 5 1.42 4 1.42 18 1.42
11 0.017 0.280 0.270- 8 1.42 157 1.42 175 1.42
12 0.142 0.367 0.716- 7 1.42 2 1.42 20 1.42
13 0.226 0.401 0.287- 18 1.42 73 1.42 57 1.42
14 0.101 0.246 0.699- 17 1.42 6 1.42 22 1.42
15 0.017 0.405 0.696- 20 1.42 179 1.42 163 1.42
16 0.142 0.241 0.290- 19 1.42 8 1.42 24 1.42
17 0.017 0.246 0.699- 14 1.42 181 1.42 165 1.42
18 0.142 0.401 0.287- 13 1.42 26 1.42 10 1.42
19 0.226 0.241 0.290- 16 1.42 63 1.42 79 1.42
20 0.101 0.405 0.696- 15 1.42 28 1.42 12 1.42
21 0.017 0.435 0.317- 26 1.42 169 1.42 185 1.42
22 0.142 0.211 0.668- 25 1.42 30 1.42 14 1.42
23 0.226 0.439 0.664- 28 1.42 83 1.42 67 1.42
24 0.101 0.207 0.322- 27 1.42 16 1.42 32 1.42
25 0.226 0.211 0.668- 22 1.42 69 1.42 85 1.42
26 0.101 0.435 0.317- 21 1.42 34 1.42 18 1.42
27 0.017 0.207 0.322- 24 1.42 175 1.42 191 1.42
28 0.142 0.439 0.664- 23 1.42 20 1.42 36 1.42
29 0.226 0.463 0.358- 34 1.42 89 1.42 73 1.42
30 0.101 0.183 0.627- 33 1.42 22 1.42 38 1.42
31 0.017 0.466 0.622- 36 1.42 179 1.42 195 1.42
32 0.142 0.180 0.364- 35 1.42 40 1.42 24 1.42
33 0.017 0.183 0.627- 30 1.42 197 1.42 181 1.42
34 0.142 0.463 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.180 0.364- 32 1.42 95 1.42 79 1.42
36 0.101 0.466 0.622- 31 1.42 28 1.42 44 1.42
37 0.017 0.484 0.407- 42 1.42 185 1.42 201 1.42
38 0.142 0.163 0.578- 41 1.42 30 1.42 46 1.42
39 0.226 0.485 0.572- 44 1.42 99 1.42 83 1.42
40 0.101 0.161 0.413- 43 1.42 32 1.42 48 1.42
41 0.226 0.163 0.578- 38 1.42 85 1.42 101 1.42
42 0.101 0.484 0.407- 37 1.42 50 1.42 34 1.42
43 0.017 0.161 0.413- 40 1.42 191 1.42 207 1.42
44 0.142 0.485 0.572- 39 1.42 52 1.42 36 1.42
45 0.226 0.494 0.461- 50 1.42 99 1.42 89 1.42
46 0.101 0.152 0.524- 49 1.42 38 1.42 48 1.42
47 0.017 0.495 0.517- 52 1.42 195 1.42 201 1.42
48 0.142 0.151 0.468- 51 1.42 46 1.42 40 1.42
49 0.017 0.152 0.524- 46 1.42 197 1.42 207 1.42
50 0.142 0.494 0.461- 45 1.42 42 1.42 52 1.42
51 0.226 0.151 0.468- 48 1.42 95 1.42 101 1.42
52 0.101 0.495 0.517- 47 1.42 44 1.42 50 1.42
53 0.476 0.321 0.262- 56 1.42 115 1.42 109 1.42
54 0.351 0.326 0.723- 55 1.42 64 1.42 58 1.42
55 0.267 0.326 0.723- 54 1.42 9 1.42 7 1.42
56 0.392 0.321 0.262- 53 1.42 60 1.42 62 1.42
57 0.267 0.362 0.268- 62 1.42 1 1.42 13 1.42
58 0.392 0.285 0.717- 61 1.42 66 1.42 54 1.42
59 0.476 0.367 0.716- 64 1.42 107 1.42 119 1.42
60 0.351 0.280 0.270- 63 1.42 56 1.42 68 1.42
61 0.476 0.285 0.717- 58 1.42 107 1.42 121 1.42
62 0.351 0.362 0.268- 57 1.42 56 1.42 70 1.42
63 0.267 0.280 0.270- 60 1.42 1 1.42 19 1.42
64 0.392 0.367 0.716- 59 1.42 54 1.42 72 1.42
65 0.476 0.401 0.287- 70 1.42 125 1.42 109 1.42
66 0.351 0.246 0.699- 69 1.42 58 1.42 74 1.42
67 0.267 0.405 0.696- 72 1.42 7 1.42 23 1.42
68 0.392 0.241 0.290- 71 1.42 60 1.42 76 1.42
69 0.267 0.246 0.699- 66 1.42 25 1.42 9 1.42
70 0.392 0.401 0.287- 65 1.42 62 1.42 78 1.42
71 0.476 0.241 0.290- 68 1.42 115 1.42 131 1.42
72 0.351 0.405 0.696- 67 1.42 80 1.42 64 1.42
73 0.267 0.435 0.317- 78 1.42 29 1.42 13 1.42
74 0.392 0.211 0.668- 77 1.42 82 1.42 66 1.42
75 0.476 0.439 0.664- 80 1.42 119 1.42 135 1.42
76 0.351 0.207 0.322- 79 1.42 68 1.42 84 1.42
77 0.476 0.211 0.668- 74 1.42 121 1.42 137 1.42
78 0.351 0.435 0.317- 73 1.42 86 1.42 70 1.42
79 0.267 0.207 0.322- 76 1.42 19 1.42 35 1.42
80 0.392 0.439 0.664- 75 1.42 72 1.42 88 1.42
81 0.476 0.463 0.358- 86 1.42 141 1.42 125 1.42
82 0.351 0.183 0.627- 85 1.42 74 1.42 90 1.42
83 0.267 0.466 0.622- 88 1.42 23 1.42 39 1.42
84 0.392 0.180 0.364- 87 1.42 92 1.42 76 1.42
85 0.267 0.183 0.627- 82 1.42 41 1.42 25 1.42
86 0.392 0.463 0.358- 81 1.42 78 1.42 94 1.42
87 0.476 0.180 0.364- 84 1.42 147 1.42 131 1.42
88 0.351 0.466 0.622- 83 1.42 80 1.42 96 1.42
89 0.267 0.484 0.407- 94 1.42 29 1.42 45 1.42
90 0.392 0.163 0.578- 93 1.42 82 1.42 98 1.42
91 0.476 0.485 0.572- 96 1.42 151 1.42 135 1.42
92 0.351 0.161 0.413- 95 1.42 84 1.42 100 1.42
93 0.476 0.163 0.578- 90 1.42 137 1.42 153 1.42
94 0.351 0.484 0.407- 89 1.42 102 1.42 86 1.42
95 0.267 0.161 0.413- 92 1.42 35 1.42 51 1.42
96 0.392 0.485 0.572- 91 1.42 104 1.42 88 1.42
97 0.476 0.494 0.461- 102 1.42 151 1.42 141 1.42
98 0.351 0.152 0.524- 101 1.42 100 1.42 90 1.42
99 0.267 0.495 0.517- 104 1.42 39 1.42 45 1.42
100 0.392 0.151 0.468- 103 1.42 98 1.42 92 1.42
101 0.267 0.152 0.524- 98 1.42 41 1.42 51 1.42
102 0.392 0.494 0.461- 97 1.42 94 1.42 104 1.42
103 0.476 0.151 0.468- 100 1.42 153 1.42 147 1.42
104 0.351 0.495 0.517- 99 1.42 96 1.42 102 1.42
105 0.726 0.321 0.262- 108 1.42 167 1.42 161 1.42
106 0.601 0.326 0.723- 107 1.42 110 1.42 116 1.42
107 0.517 0.326 0.723- 106 1.42 61 1.42 59 1.42
108 0.642 0.321 0.262- 105 1.42 114 1.42 112 1.42
109 0.517 0.362 0.268- 114 1.42 53 1.42 65 1.42
110 0.642 0.285 0.717- 113 1.42 106 1.42 118 1.42
111 0.726 0.367 0.716- 116 1.42 159 1.42 171 1.42
112 0.601 0.280 0.270- 115 1.42 120 1.42 108 1.42
113 0.726 0.285 0.717- 110 1.42 173 1.42 159 1.42
114 0.601 0.362 0.268- 109 1.42 108 1.42 122 1.42
115 0.517 0.280 0.270- 112 1.42 53 1.42 71 1.42
116 0.642 0.367 0.716- 111 1.42 106 1.42 124 1.42
117 0.726 0.401 0.287- 122 1.42 177 1.42 161 1.42
118 0.601 0.246 0.699- 121 1.42 126 1.42 110 1.42
119 0.517 0.405 0.696- 124 1.42 59 1.42 75 1.42
120 0.642 0.241 0.290- 123 1.42 112 1.42 128 1.42
121 0.517 0.246 0.699- 118 1.42 77 1.42 61 1.42
122 0.642 0.401 0.287- 117 1.42 114 1.42 130 1.42
123 0.726 0.241 0.290- 120 1.42 167 1.42 183 1.42
124 0.601 0.405 0.696- 119 1.42 116 1.42 132 1.42
125 0.517 0.435 0.317- 130 1.42 65 1.42 81 1.42
126 0.642 0.211 0.668- 129 1.42 134 1.42 118 1.42
127 0.726 0.439 0.664- 132 1.42 171 1.42 187 1.42
128 0.601 0.207 0.322- 131 1.42 120 1.42 136 1.42
129 0.726 0.211 0.668- 126 1.42 173 1.42 189 1.42
130 0.601 0.435 0.317- 125 1.42 138 1.42 122 1.42
131 0.517 0.207 0.322- 128 1.42 71 1.42 87 1.42
132 0.642 0.439 0.664- 127 1.42 124 1.42 140 1.42
133 0.726 0.463 0.358- 138 1.42 193 1.42 177 1.42
134 0.601 0.183 0.627- 137 1.42 126 1.42 142 1.42
135 0.517 0.466 0.622- 140 1.42 75 1.42 91 1.42
136 0.642 0.180 0.364- 139 1.42 144 1.42 128 1.42
137 0.517 0.183 0.627- 134 1.42 93 1.42 77 1.42
138 0.642 0.463 0.358- 133 1.42 130 1.42 146 1.42
139 0.726 0.180 0.364- 136 1.42 199 1.42 183 1.42
140 0.601 0.466 0.622- 135 1.42 148 1.42 132 1.42
141 0.517 0.484 0.407- 146 1.42 81 1.42 97 1.42
142 0.642 0.163 0.578- 145 1.42 134 1.42 150 1.42
143 0.726 0.486 0.572- 148 1.42 203 1.42 187 1.42
144 0.601 0.161 0.413- 147 1.42 136 1.42 152 1.42
145 0.726 0.163 0.578- 142 1.42 189 1.42 205 1.42
146 0.601 0.484 0.407- 141 1.42 154 1.42 138 1.42
147 0.517 0.161 0.413- 144 1.42 87 1.42 103 1.42
148 0.642 0.486 0.572- 143 1.42 156 1.42 140 1.42
149 0.726 0.494 0.461- 154 1.42 203 1.42 193 1.42
150 0.601 0.152 0.524- 153 1.42 142 1.42 152 1.42
151 0.517 0.495 0.517- 156 1.42 91 1.42 97 1.42
152 0.642 0.151 0.468- 155 1.42 144 1.42 150 1.42
153 0.517 0.152 0.524- 150 1.42 93 1.42 103 1.42
154 0.642 0.494 0.461- 149 1.42 146 1.42 156 1.42
155 0.726 0.151 0.468- 152 1.42 205 1.42 199 1.42
156 0.601 0.495 0.517- 151 1.42 148 1.42 154 1.42
157 0.976 0.321 0.262- 160 1.42 5 1.42 11 1.42
158 0.851 0.326 0.723- 159 1.42 168 1.42 162 1.42
159 0.767 0.326 0.723- 158 1.42 111 1.42 113 1.42
160 0.892 0.321 0.262- 157 1.42 166 1.42 164 1.42
161 0.767 0.362 0.268- 166 1.42 105 1.42 117 1.42
162 0.892 0.285 0.717- 165 1.42 158 1.42 170 1.42
163 0.976 0.367 0.716- 168 1.42 3 1.42 15 1.42
164 0.851 0.280 0.270- 167 1.42 172 1.42 160 1.42
165 0.976 0.285 0.717- 162 1.42 3 1.42 17 1.42
166 0.851 0.362 0.268- 161 1.42 160 1.42 174 1.42
167 0.767 0.280 0.270- 164 1.42 105 1.42 123 1.42
168 0.892 0.367 0.716- 163 1.42 158 1.42 176 1.42
169 0.976 0.401 0.287- 174 1.42 21 1.42 5 1.42
170 0.851 0.246 0.699- 173 1.42 178 1.42 162 1.42
171 0.767 0.405 0.696- 176 1.42 111 1.42 127 1.42
172 0.892 0.241 0.290- 175 1.42 164 1.42 180 1.42
173 0.767 0.246 0.699- 170 1.42 113 1.42 129 1.42
174 0.892 0.401 0.287- 169 1.42 166 1.42 182 1.42
175 0.976 0.241 0.290- 172 1.42 11 1.42 27 1.42
176 0.851 0.405 0.696- 171 1.42 168 1.42 184 1.42
177 0.767 0.435 0.317- 182 1.42 117 1.42 133 1.42
178 0.892 0.211 0.668- 181 1.42 186 1.42 170 1.42
179 0.976 0.439 0.664- 184 1.42 15 1.42 31 1.42
180 0.851 0.207 0.322- 183 1.42 172 1.42 188 1.42
181 0.976 0.211 0.668- 178 1.42 17 1.42 33 1.42
182 0.851 0.435 0.317- 177 1.42 190 1.42 174 1.42
183 0.767 0.207 0.322- 180 1.42 123 1.42 139 1.42
184 0.892 0.439 0.664- 179 1.42 176 1.42 192 1.42
185 0.976 0.463 0.358- 190 1.42 37 1.42 21 1.42
186 0.851 0.183 0.627- 189 1.42 178 1.42 194 1.42
187 0.767 0.466 0.622- 192 1.42 127 1.42 143 1.42
188 0.892 0.180 0.364- 191 1.42 196 1.42 180 1.42
189 0.767 0.183 0.627- 186 1.42 145 1.42 129 1.42
190 0.892 0.463 0.358- 185 1.42 182 1.42 198 1.42
191 0.976 0.180 0.364- 188 1.42 43 1.42 27 1.42
192 0.851 0.466 0.622- 187 1.42 184 1.42 200 1.42
193 0.767 0.484 0.407- 198 1.42 133 1.42 149 1.42
194 0.892 0.163 0.578- 197 1.42 202 1.42 186 1.42
195 0.976 0.485 0.572- 200 1.42 47 1.42 31 1.42
196 0.851 0.161 0.413- 199 1.42 188 1.42 204 1.42
197 0.976 0.163 0.578- 194 1.42 33 1.42 49 1.42
198 0.851 0.484 0.407- 193 1.42 206 1.42 190 1.42
199 0.767 0.161 0.413- 196 1.42 139 1.42 155 1.42
200 0.892 0.486 0.572- 195 1.42 208 1.42 192 1.42
201 0.976 0.494 0.461- 206 1.42 47 1.42 37 1.42
202 0.851 0.152 0.524- 205 1.42 194 1.42 204 1.42
203 0.767 0.495 0.517- 208 1.42 143 1.42 149 1.42
204 0.892 0.151 0.468- 207 1.42 202 1.42 196 1.42
205 0.767 0.152 0.524- 202 1.42 155 1.42 145 1.42
206 0.892 0.494 0.461- 201 1.42 198 1.42 208 1.42
207 0.976 0.151 0.468- 204 1.42 43 1.42 49 1.42
208 0.851 0.495 0.517- 203 1.42 200 1.42 206 1.42
209 0.451 0.824 0.408- 215 2.34 216 2.37 214 2.43 210 2.50 213 2.53
210 0.571 0.871 0.414- 213 2.33 209 2.50 211 2.56 216 2.57
211 0.475 0.909 0.487- 217 2.39 213 2.42 214 2.47 212 2.51 210 2.56 216 2.61
212 0.454 0.868 0.586- 214 2.34 213 2.44 211 2.51
213 0.532 0.836 0.503- 210 2.33 211 2.42 212 2.44 209 2.53 214 2.56
214 0.382 0.846 0.500- 212 2.34 217 2.38 209 2.43 211 2.47 213 2.56 215 2.66
215 0.322 0.848 0.388- 209 2.34 217 2.44 216 2.50 214 2.66
216 0.438 0.898 0.373- 209 2.37 217 2.42 215 2.50 210 2.57 211 2.61
217 0.342 0.913 0.452- 214 2.38 211 2.39 216 2.42 215 2.44
LATTYP: Found a simple orthorhombic cell.
ALAT = 17.0000000000
B/A-ratio = 1.2941176471
C/A-ratio = 1.7647058824
Lattice vectors:
A1 = ( -17.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 22.0000000000)
A3 = ( 0.0000000000, 30.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic 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 : 11220.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
position of ions in fractional coordinates (direct lattice)
0.225610690 0.320578960 0.262367460
0.100558600 0.325738860 0.723351130
0.017008600 0.325743060 0.723342990
0.142069270 0.320574280 0.262367880
0.017052740 0.361586250 0.268047520
0.142024070 0.284738520 0.717466920
0.225541130 0.366614920 0.716068910
0.100619640 0.279708490 0.269745100
0.225569410 0.284735750 0.717469270
0.100608090 0.361587930 0.268051660
0.017072420 0.279705540 0.269741700
0.141997230 0.366616990 0.716066370
0.225575110 0.400526980 0.286552970
0.100571700 0.245860010 0.698766670
0.016992480 0.405110810 0.695918820
0.142072150 0.241195620 0.289801730
0.017025180 0.245859060 0.698764720
0.142032320 0.400528610 0.286558400
0.225617700 0.241200590 0.289804420
0.100541250 0.405110050 0.695925680
0.017025510 0.435159090 0.317040540
0.142031160 0.211249230 0.668220570
0.225532850 0.439025730 0.663966100
0.100618500 0.207194770 0.321606140
0.225579620 0.211243950 0.668227600
0.100564350 0.435163370 0.317043370
0.017073740 0.207191670 0.321608730
0.141991850 0.439027180 0.663971220
0.225549610 0.463482980 0.357902680
0.100587280 0.182907010 0.627387610
0.016991430 0.466404610 0.621924570
0.142063470 0.179750270 0.363575680
0.017042460 0.182906950 0.627391650
0.142016560 0.463477840 0.357906420
0.225606380 0.179753990 0.363577060
0.100533880 0.466399130 0.621923850
0.016989650 0.483681960 0.406912830
0.142053770 0.162587250 0.578473390
0.225515230 0.485486920 0.572079700
0.100603160 0.160581470 0.413352040
0.225594750 0.162582800 0.578475650
0.100530520 0.483685640 0.406910260
0.017063900 0.160582540 0.413354370
0.141986620 0.485483130 0.572078840
0.225513580 0.494480040 0.461182480
0.100601590 0.151681700 0.524248480
0.016979670 0.495075370 0.517402980
0.142067210 0.150993340 0.468034790
0.017063840 0.151682010 0.524255510
0.141986410 0.494466180 0.461179730
0.225598950 0.150988060 0.468038620
0.100521610 0.495069470 0.517400640
0.475611240 0.320581150 0.262358510
0.350568390 0.325732930 0.723350800
0.267011390 0.325732940 0.723353170
0.392067430 0.320582290 0.262363670
0.267057310 0.361595310 0.268059370
0.392026620 0.284734190 0.717463740
0.475540860 0.366610990 0.716046930
0.350619380 0.279714720 0.269744890
0.475570830 0.284734740 0.717454140
0.350612700 0.361596050 0.268055210
0.267070240 0.279712510 0.269745720
0.391999940 0.366609550 0.716056430
0.475581300 0.400531530 0.286548880
0.350574790 0.245852420 0.698770850
0.266993300 0.405102660 0.695923810
0.392072590 0.241204190 0.289803600
0.267022640 0.245854310 0.698775360
0.392033450 0.400539000 0.286555790
0.475616550 0.241204080 0.289803280
0.350542300 0.405102450 0.695914970
0.267027820 0.435172070 0.317041150
0.392037790 0.211236000 0.668229870
0.475526690 0.439024840 0.663953110
0.350616110 0.207204230 0.321611370
0.475578890 0.211230870 0.668235480
0.350572270 0.435176990 0.317042650
0.267074820 0.207201070 0.321611260
0.391990570 0.439022500 0.663960930
0.475557790 0.463492040 0.357901570
0.350583380 0.182893370 0.627397890
0.266989860 0.466394060 0.621916980
0.392069620 0.179760370 0.363582450
0.267039450 0.182900000 0.627399490
0.392017060 0.463497600 0.357901100
0.475606300 0.179767150 0.363588130
0.350525630 0.466391090 0.621910200
0.266995060 0.483703400 0.406906350
0.392064340 0.162571510 0.578483510
0.475512460 0.485494650 0.572076740
0.350602870 0.160589180 0.413357980
0.475593640 0.162566290 0.578487520
0.350536930 0.483710280 0.406901540
0.267066970 0.160585950 0.413356420
0.391981790 0.485489600 0.572072510
0.475518010 0.494496040 0.461177910
0.350599580 0.151668600 0.524257090
0.266984550 0.495080630 0.517399920
0.392073910 0.150993200 0.468041640
0.267068160 0.151670490 0.524258940
0.391983860 0.494491790 0.461173910
0.475599180 0.150990760 0.468046800
0.350519830 0.495086030 0.517397480
0.725608740 0.320569350 0.262354620
0.600560130 0.325735900 0.723316560
0.517008750 0.325734800 0.723328570
0.642070120 0.320579990 0.262354300
0.517052400 0.361598710 0.268045890
0.642022900 0.284743010 0.717438080
0.725537970 0.366618600 0.716037310
0.600618570 0.279710480 0.269739550
0.725569260 0.284741360 0.717435990
0.600606160 0.361590180 0.268044650
0.517063600 0.279715170 0.269739420
0.641998760 0.366619300 0.716037960
0.725576140 0.400518260 0.286554560
0.600578110 0.245853660 0.698754310
0.516995010 0.405102700 0.695902650
0.642069220 0.241198260 0.289800760
0.517026570 0.245850100 0.698766420
0.642035790 0.400528110 0.286555800
0.725617180 0.241194550 0.289801330
0.600539650 0.405111600 0.695911040
0.517030230 0.435172980 0.317041810
0.642034560 0.211237600 0.668219890
0.725530180 0.439046240 0.663973010
0.600615980 0.207204480 0.321617050
0.725581020 0.211241270 0.668221240
0.600566730 0.435167340 0.317046210
0.517072980 0.207208340 0.321618820
0.641987920 0.439041250 0.663971780
0.725552750 0.463465970 0.357920960
0.600587360 0.182886290 0.627402090
0.516982960 0.466404630 0.621913780
0.642059850 0.179758970 0.363585880
0.517043930 0.182883920 0.627408690
0.642020170 0.463473150 0.357915980
0.725605060 0.179757810 0.363583360
0.600525090 0.466416610 0.621925020
0.516993250 0.483706840 0.406908240
0.642060750 0.162564220 0.578488030
0.725515700 0.485513530 0.572093470
0.600604490 0.160594630 0.413364480
0.725597770 0.162572830 0.578483520
0.600538070 0.483696890 0.406913970
0.517066460 0.160595970 0.413365330
0.641979150 0.485511630 0.572086590
0.725519890 0.494476850 0.461192950
0.600604990 0.151662810 0.524261260
0.516976830 0.495095780 0.517402080
0.642071210 0.150994480 0.468041900
0.517066650 0.151661870 0.524266100
0.641984760 0.494481490 0.461182820
0.725602090 0.150989540 0.468044330
0.600520110 0.495095740 0.517405830
0.975610170 0.320570210 0.262360240
0.850559790 0.325742130 0.723323950
0.767006060 0.325746700 0.723316760
0.892071030 0.320571940 0.262359340
0.767053800 0.361587960 0.268048960
0.892020340 0.284747580 0.717447060
0.975535270 0.366616370 0.716052130
0.850618800 0.279701830 0.269736740
0.975564190 0.284742200 0.717455220
0.850607910 0.361581820 0.268045210
0.767068170 0.279707480 0.269737960
0.891994490 0.366623390 0.716045500
0.975578010 0.400519460 0.286549770
0.850571530 0.245860100 0.698754170
0.766990020 0.405117550 0.695914050
0.892074610 0.241192010 0.289797590
0.767022130 0.245862290 0.698753970
0.892029520 0.400521280 0.286550480
0.975615600 0.241193580 0.289798010
0.850539880 0.405113920 0.695916790
0.767026640 0.435152130 0.317049350
0.892039090 0.211245970 0.668216360
0.975533050 0.439034690 0.663972080
0.850613630 0.207192290 0.321606680
0.975576420 0.211249560 0.668223100
0.850564710 0.435155770 0.317049170
0.767064860 0.207193970 0.321610420
0.891990920 0.439040460 0.663973590
0.975553720 0.463469230 0.357906810
0.850585900 0.182901700 0.627391760
0.766988140 0.466424930 0.621934750
0.892060800 0.179746610 0.363576990
0.767045530 0.182892960 0.627399100
0.892015000 0.463465630 0.357913770
0.975598430 0.179748940 0.363578090
0.850528850 0.466420430 0.621933870
0.766995980 0.483679900 0.406921590
0.892062620 0.162583950 0.578475300
0.975522580 0.485493190 0.572084330
0.850604240 0.160584550 0.413352930
0.975594250 0.162588200 0.578473020
0.850533500 0.483680270 0.406917930
0.767060090 0.160585030 0.413361800
0.891986890 0.485502780 0.572085090
0.975518110 0.494463710 0.461183810
0.850602690 0.151678400 0.524253670
0.766980200 0.495092450 0.517410660
0.892069340 0.150998340 0.468037890
0.767067430 0.151673260 0.524257370
0.891984780 0.494463870 0.461183230
0.975599720 0.150996160 0.468037550
0.850520380 0.495083850 0.517408080
0.451090080 0.823886370 0.407813480
0.571416870 0.871467320 0.414325750
0.474701730 0.908689520 0.487338430
0.453985700 0.867562530 0.585534660
0.531796050 0.835750730 0.503080240
0.382077880 0.845776210 0.500007220
0.322478970 0.847729970 0.388356530
0.437889560 0.898272480 0.373263110
0.341985320 0.913305110 0.451926420
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
----------------------------------------------------------------------------------------
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)
0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 1.000000000
Length of vectors
0.058823529 0.033333333 0.045454545
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= 594
number of dos NEDOS = 301 number of ions NIONS = 217
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 5786
dimension x,y,z NGX = 84 NGY = 150 NGZ = 108
dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216
support grid NGXF= 168 NGYF= 300 NGZF= 216
ions per type = 208 9
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 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. 27.72 48.92 35.88*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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
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= -0.660E-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 = 12.01101.07
Ionic Valenz
ZVAL = 4.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 958.0000 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 = 0.42E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 51.71 348.92
Fermi-wavevector in a.u.,A,eV,Ry = 0.720885 1.362274 7.070601 0.519675
Thomas-Fermi vector in A = 1.810451
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 115
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
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)
0.22561069 0.32057896 0.26236746
0.10055860 0.32573886 0.72335113
0.01700860 0.32574306 0.72334299
0.14206927 0.32057428 0.26236788
0.01705274 0.36158625 0.26804752
0.14202407 0.28473852 0.71746692
0.22554113 0.36661492 0.71606891
0.10061964 0.27970849 0.26974510
0.22556941 0.28473575 0.71746927
0.10060809 0.36158793 0.26805166
0.01707242 0.27970554 0.26974170
0.14199723 0.36661699 0.71606637
0.22557511 0.40052698 0.28655297
0.10057170 0.24586001 0.69876667
0.01699248 0.40511081 0.69591882
0.14207215 0.24119562 0.28980173
0.01702518 0.24585906 0.69876472
0.14203232 0.40052861 0.28655840
0.22561770 0.24120059 0.28980442
0.10054125 0.40511005 0.69592568
0.01702551 0.43515909 0.31704054
0.14203116 0.21124923 0.66822057
0.22553285 0.43902573 0.66396610
0.10061850 0.20719477 0.32160614
0.22557962 0.21124395 0.66822760
0.10056435 0.43516337 0.31704337
0.01707374 0.20719167 0.32160873
0.14199185 0.43902718 0.66397122
0.22554961 0.46348298 0.35790268
0.10058728 0.18290701 0.62738761
0.01699143 0.46640461 0.62192457
0.14206347 0.17975027 0.36357568
0.01704246 0.18290695 0.62739165
0.14201656 0.46347784 0.35790642
0.22560638 0.17975399 0.36357706
0.10053388 0.46639913 0.62192385
0.01698965 0.48368196 0.40691283
0.14205377 0.16258725 0.57847339
0.22551523 0.48548692 0.57207970
0.10060316 0.16058147 0.41335204
0.22559475 0.16258280 0.57847565
0.10053052 0.48368564 0.40691026
0.01706390 0.16058254 0.41335437
0.14198662 0.48548313 0.57207884
0.22551358 0.49448004 0.46118248
0.10060159 0.15168170 0.52424848
0.01697967 0.49507537 0.51740298
0.14206721 0.15099334 0.46803479
0.01706384 0.15168201 0.52425551
0.14198641 0.49446618 0.46117973
0.22559895 0.15098806 0.46803862
0.10052161 0.49506947 0.51740064
0.47561124 0.32058115 0.26235851
0.35056839 0.32573293 0.72335080
0.26701139 0.32573294 0.72335317
0.39206743 0.32058229 0.26236367
0.26705731 0.36159531 0.26805937
0.39202662 0.28473419 0.71746374
0.47554086 0.36661099 0.71604693
0.35061938 0.27971472 0.26974489
0.47557083 0.28473474 0.71745414
0.35061270 0.36159605 0.26805521
0.26707024 0.27971251 0.26974572
0.39199994 0.36660955 0.71605643
0.47558130 0.40053153 0.28654888
0.35057479 0.24585242 0.69877085
0.26699330 0.40510266 0.69592381
0.39207259 0.24120419 0.28980360
0.26702264 0.24585431 0.69877536
0.39203345 0.40053900 0.28655579
0.47561655 0.24120408 0.28980328
0.35054230 0.40510245 0.69591497
0.26702782 0.43517207 0.31704115
0.39203779 0.21123600 0.66822987
0.47552669 0.43902484 0.66395311
0.35061611 0.20720423 0.32161137
0.47557889 0.21123087 0.66823548
0.35057227 0.43517699 0.31704265
0.26707482 0.20720107 0.32161126
0.39199057 0.43902250 0.66396093
0.47555779 0.46349204 0.35790157
0.35058338 0.18289337 0.62739789
0.26698986 0.46639406 0.62191698
0.39206962 0.17976037 0.36358245
0.26703945 0.18290000 0.62739949
0.39201706 0.46349760 0.35790110
0.47560630 0.17976715 0.36358813
0.35052563 0.46639109 0.62191020
0.26699506 0.48370340 0.40690635
0.39206434 0.16257151 0.57848351
0.47551246 0.48549465 0.57207674
0.35060287 0.16058918 0.41335798
0.47559364 0.16256629 0.57848752
0.35053693 0.48371028 0.40690154
0.26706697 0.16058595 0.41335642
0.39198179 0.48548960 0.57207251
0.47551801 0.49449604 0.46117791
0.35059958 0.15166860 0.52425709
0.26698455 0.49508063 0.51739992
0.39207391 0.15099320 0.46804164
0.26706816 0.15167049 0.52425894
0.39198386 0.49449179 0.46117391
0.47559918 0.15099076 0.46804680
0.35051983 0.49508603 0.51739748
0.72560874 0.32056935 0.26235462
0.60056013 0.32573590 0.72331656
0.51700875 0.32573480 0.72332857
0.64207012 0.32057999 0.26235430
0.51705240 0.36159871 0.26804589
0.64202290 0.28474301 0.71743808
0.72553797 0.36661860 0.71603731
0.60061857 0.27971048 0.26973955
0.72556926 0.28474136 0.71743599
0.60060616 0.36159018 0.26804465
0.51706360 0.27971517 0.26973942
0.64199876 0.36661930 0.71603796
0.72557614 0.40051826 0.28655456
0.60057811 0.24585366 0.69875431
0.51699501 0.40510270 0.69590265
0.64206922 0.24119826 0.28980076
0.51702657 0.24585010 0.69876642
0.64203579 0.40052811 0.28655580
0.72561718 0.24119455 0.28980133
0.60053965 0.40511160 0.69591104
0.51703023 0.43517298 0.31704181
0.64203456 0.21123760 0.66821989
0.72553018 0.43904624 0.66397301
0.60061598 0.20720448 0.32161705
0.72558102 0.21124127 0.66822124
0.60056673 0.43516734 0.31704621
0.51707298 0.20720834 0.32161882
0.64198792 0.43904125 0.66397178
0.72555275 0.46346597 0.35792096
0.60058736 0.18288629 0.62740209
0.51698296 0.46640463 0.62191378
0.64205985 0.17975897 0.36358588
0.51704393 0.18288392 0.62740869
0.64202017 0.46347315 0.35791598
0.72560506 0.17975781 0.36358336
0.60052509 0.46641661 0.62192502
0.51699325 0.48370684 0.40690824
0.64206075 0.16256422 0.57848803
0.72551570 0.48551353 0.57209347
0.60060449 0.16059463 0.41336448
0.72559777 0.16257283 0.57848352
0.60053807 0.48369689 0.40691397
0.51706646 0.16059597 0.41336533
0.64197915 0.48551163 0.57208659
0.72551989 0.49447685 0.46119295
0.60060499 0.15166281 0.52426126
0.51697683 0.49509578 0.51740208
0.64207121 0.15099448 0.46804190
0.51706665 0.15166187 0.52426610
0.64198476 0.49448149 0.46118282
0.72560209 0.15098954 0.46804433
0.60052011 0.49509574 0.51740583
0.97561017 0.32057021 0.26236024
0.85055979 0.32574213 0.72332395
0.76700606 0.32574670 0.72331676
0.89207103 0.32057194 0.26235934
0.76705380 0.36158796 0.26804896
0.89202034 0.28474758 0.71744706
0.97553527 0.36661637 0.71605213
0.85061880 0.27970183 0.26973674
0.97556419 0.28474220 0.71745522
0.85060791 0.36158182 0.26804521
0.76706817 0.27970748 0.26973796
0.89199449 0.36662339 0.71604550
0.97557801 0.40051946 0.28654977
0.85057153 0.24586010 0.69875417
0.76699002 0.40511755 0.69591405
0.89207461 0.24119201 0.28979759
0.76702213 0.24586229 0.69875397
0.89202952 0.40052128 0.28655048
0.97561560 0.24119358 0.28979801
0.85053988 0.40511392 0.69591679
0.76702664 0.43515213 0.31704935
0.89203909 0.21124597 0.66821636
0.97553305 0.43903469 0.66397208
0.85061363 0.20719229 0.32160668
0.97557642 0.21124956 0.66822310
0.85056471 0.43515577 0.31704917
0.76706486 0.20719397 0.32161042
0.89199092 0.43904046 0.66397359
0.97555372 0.46346923 0.35790681
0.85058590 0.18290170 0.62739176
0.76698814 0.46642493 0.62193475
0.89206080 0.17974661 0.36357699
0.76704553 0.18289296 0.62739910
0.89201500 0.46346563 0.35791377
0.97559843 0.17974894 0.36357809
0.85052885 0.46642043 0.62193387
0.76699598 0.48367990 0.40692159
0.89206262 0.16258395 0.57847530
0.97552258 0.48549319 0.57208433
0.85060424 0.16058455 0.41335293
0.97559425 0.16258820 0.57847302
0.85053350 0.48368027 0.40691793
0.76706009 0.16058503 0.41336180
0.89198689 0.48550278 0.57208509
0.97551811 0.49446371 0.46118381
0.85060269 0.15167840 0.52425367
0.76698020 0.49509245 0.51741066
0.89206934 0.15099834 0.46803789
0.76706743 0.15167326 0.52425737
0.89198478 0.49446387 0.46118323
0.97559972 0.15099616 0.46803755
0.85052038 0.49508385 0.51740808
0.45109008 0.82388637 0.40781348
0.57141687 0.87146732 0.41432575
0.47470173 0.90868952 0.48733843
0.45398570 0.86756253 0.58553466
0.53179605 0.83575073 0.50308024
0.38207788 0.84577621 0.50000722
0.32247897 0.84772997 0.38835653
0.43788956 0.89827248 0.37326311
0.34198532 0.91330511 0.45192642
position of ions in cartesian coordinates (Angst):
3.83538173 9.61736880 5.77208412
1.70949620 9.77216580 15.91372486
0.28914620 9.77229180 15.91354578
2.41517759 9.61722840 5.77209336
0.28989658 10.84758750 5.89704544
2.41440919 8.54215560 15.78427224
3.83419921 10.99844760 15.75351602
1.71053388 8.39125470 5.93439220
3.83467997 8.54207250 15.78432394
1.71033753 10.84763790 5.89713652
0.29023114 8.39116620 5.93431740
2.41395291 10.99850970 15.75346014
3.83477687 12.01580940 6.30416534
1.70971890 7.37580030 15.37286674
0.28887216 12.15332430 15.31021404
2.41522655 7.23586860 6.37563806
0.28942806 7.37577180 15.37282384
2.41454944 12.01585830 6.30428480
3.83550090 7.23601770 6.37569724
1.70920125 12.15330150 15.31036496
0.28943367 13.05477270 6.97489188
2.41452972 6.33747690 14.70085254
3.83405845 13.17077190 14.60725420
1.71051450 6.21584310 7.07533508
3.83485354 6.33731850 14.70100720
1.70959395 13.05490110 6.97495414
0.29025358 6.21575010 7.07539206
2.41386145 13.17081540 14.60736684
3.83434337 13.90448940 7.87385896
1.70998376 5.48721030 13.80252742
0.28885431 13.99213830 13.68234054
2.41507899 5.39250810 7.99866496
0.28972182 5.48720850 13.80261630
2.41428152 13.90433520 7.87394124
3.83530846 5.39261970 7.99869532
1.70907596 13.99197390 13.68232470
0.28882405 14.51045880 8.95208226
2.41491409 4.87761750 12.72641458
3.83375891 14.56460760 12.58575340
1.71025372 4.81744410 9.09374488
3.83511075 4.87748400 12.72646430
1.70901884 14.51056920 8.95202572
0.29008630 4.81747620 9.09379614
2.41377254 14.56449390 12.58573448
3.83373086 14.83440120 10.14601456
1.71022703 4.55045100 11.53346656
0.28865439 14.85226110 11.38286556
2.41514257 4.52980020 10.29676538
0.29008528 4.55046030 11.53362122
2.41376897 14.83398540 10.14595406
3.83518215 4.52964180 10.29684964
1.70886737 14.85208410 11.38281408
8.08539108 9.61743450 5.77188722
5.95966263 9.77198790 15.91371760
4.53919363 9.77198820 15.91376974
6.66514631 9.61746870 5.77200074
4.53997427 10.84785930 5.89730614
6.66445254 8.54202570 15.78420228
8.08419462 10.99832970 15.75303246
5.96052946 8.39144160 5.93438758
8.08470411 8.54204220 15.78399108
5.96041590 10.84788150 5.89721462
4.54019408 8.39137530 5.93440584
6.66399898 10.99828650 15.75324146
8.08488210 12.01594590 6.30407536
5.95977143 7.37557260 15.37295870
4.53888610 12.15307980 15.31032382
6.66523403 7.23612570 6.37567920
4.53938488 7.37562930 15.37305792
6.66456865 12.01617000 6.30422738
8.08548135 7.23612240 6.37567216
5.95921910 12.15307350 15.31012934
4.53947294 13.05516210 6.97490530
6.66464243 6.33708000 14.70105714
8.08395373 13.17074520 14.60696842
5.96047387 6.21612690 7.07545014
8.08484113 6.33692610 14.70118056
5.95972859 13.05530970 6.97493830
4.54027194 6.21603210 7.07544772
6.66383969 13.17067500 14.60714046
8.08448243 13.90476120 7.87383454
5.95991746 5.48680110 13.80275358
4.53882762 13.99182180 13.68217356
6.66518354 5.39281110 7.99881390
4.53967065 5.48700000 13.80278878
6.66429002 13.90492800 7.87382420
8.08530710 5.39301450 7.99893886
5.95893571 13.99173270 13.68202440
4.53891602 14.51110200 8.95193970
6.66509378 4.87714530 12.72663722
8.08371182 14.56483950 12.58568828
5.96024879 4.81767540 9.09387556
8.08509188 4.87698870 12.72672544
5.95912781 14.51130840 8.95183388
4.54013849 4.81757850 9.09384124
6.66369043 14.56468800 12.58559522
8.08380617 14.83488120 10.14591402
5.96019286 4.55005800 11.53365598
4.53873735 14.85241890 11.38279824
6.66525647 4.52979600 10.29691608
4.54015872 4.55011470 11.53369668
6.66372562 14.83475370 10.14582602
8.08518606 4.52972280 10.29702960
5.95883711 14.85258090 11.38274456
12.33534858 9.61708050 5.77180164
10.20952221 9.77207700 15.91296432
8.78914875 9.77204400 15.91322854
10.91519204 9.61739970 5.77179460
8.78989080 10.84796130 5.89700958
10.91438930 8.54229030 15.78363776
12.33414549 10.99855800 15.75282082
10.21051569 8.39131440 5.93427010
12.33467742 8.54224080 15.78359178
10.21030472 10.84770540 5.89698230
8.79008120 8.39145510 5.93426724
10.91397892 10.99857900 15.75283512
12.33479438 12.01554780 6.30420032
10.20982787 7.37560980 15.37259482
8.78891517 12.15308100 15.30985830
10.91517674 7.23594780 6.37561672
8.78945169 7.37550300 15.37286124
10.91460843 12.01584330 6.30422760
12.33549206 7.23583650 6.37562926
10.20917405 12.15334800 15.31004288
8.78951391 13.05518940 6.97491982
10.91458752 6.33712800 14.70083758
12.33401306 13.17138720 14.60740622
10.21047166 6.21613440 7.07557510
12.33487734 6.33723810 14.70086728
10.20963441 13.05502020 6.97501662
8.79024066 6.21625020 7.07561404
10.91379464 13.17123750 14.60737916
12.33439675 13.90397910 7.87426112
10.20998512 5.48658870 13.80284598
8.78871032 13.99213890 13.68210316
10.91501745 5.39276910 7.99888936
8.78974681 5.48651760 13.80299118
10.91434289 13.90419450 7.87415156
12.33528602 5.39273430 7.99883392
10.20892653 13.99249830 13.68235044
8.78888525 14.51120520 8.95198128
10.91503275 4.87692660 12.72673666
12.33376690 14.56540590 12.58605634
10.21027633 4.81783890 9.09401856
12.33516209 4.87718490 12.72663744
10.20914719 14.51090670 8.95210734
8.79012982 4.81787910 9.09403726
10.91364555 14.56534890 12.58590498
12.33383813 14.83430550 10.14624490
10.21028483 4.54988430 11.53374772
8.78860611 14.85287340 11.38284576
10.91521057 4.52983440 10.29692180
8.79013305 4.54985610 11.53385420
10.91374092 14.83444470 10.14602204
12.33523553 4.52968620 10.29697526
10.20884187 14.85287220 11.38292826
16.58537289 9.61710630 5.77192528
14.45951643 9.77226390 15.91312690
13.03910302 9.77240100 15.91296872
15.16520751 9.61715820 5.77190548
13.03991460 10.84763880 5.89707712
15.16434578 8.54242740 15.78383532
16.58409959 10.99849110 15.75314686
14.46051960 8.39105490 5.93420828
16.58459123 8.54226600 15.78401484
14.46033447 10.84745460 5.89699462
13.04015889 8.39122440 5.93423512
15.16390633 10.99870170 15.75300100
16.58482617 12.01558380 6.30409494
14.45971601 7.37580300 15.37259174
13.03883034 12.15352650 15.31010910
15.16526837 7.23576030 6.37554698
13.03937621 7.37586870 15.37258734
15.16450184 12.01563840 6.30411056
16.58546520 7.23580740 6.37555622
14.45917796 12.15341760 15.31016938
13.03945288 13.05456390 6.97508570
15.16466453 6.33737910 14.70075992
16.58406185 13.17104070 14.60738576
14.46043171 6.21576870 7.07534696
16.58479914 6.33748680 14.70090820
14.45960007 13.05467310 6.97508174
13.04010262 6.21581910 7.07542924
15.16384564 13.17121380 14.60741898
16.58441324 13.90407690 7.87394982
14.45996030 5.48705100 13.80261872
13.03879838 13.99274790 13.68256450
15.16503360 5.39239830 7.99869378
13.03977401 5.48678880 13.80278020
15.16425500 13.90396890 7.87410294
16.58517331 5.39246820 7.99871798
14.45899045 13.99261290 13.68254514
13.03893166 14.51039700 8.95227498
15.16506454 4.87751850 12.72645660
16.58388386 14.56479570 12.58585526
14.46027208 4.81753650 9.09376446
16.58510225 4.87764600 12.72640644
14.45906950 14.51040810 8.95219446
13.04002153 4.81755090 9.09395960
15.16377713 14.56508340 12.58587198
16.58380787 14.83391130 10.14604382
14.46024573 4.55035200 11.53358074
13.03866340 14.85277350 11.38303452
15.16517878 4.52995020 10.29683358
13.04014631 4.55019780 11.53366214
15.16374126 14.83391610 10.14603106
16.58519524 4.52988480 10.29682610
14.45884646 14.85251550 11.38297776
7.66853136 24.71659110 8.97189656
9.71408679 26.14401960 9.11516650
8.06992941 27.26068560 10.72144546
7.71775690 26.02687590 12.88176252
9.04053285 25.07252190 11.06776528
6.49532396 25.37328630 11.00015884
5.48214249 25.43189910 8.54384366
7.44412252 26.94817440 8.21178842
5.81375044 27.39915330 9.94238124
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 203817
maximum and minimum number of plane-waves per node : 203817 203817
maximum number of plane-waves: 203817
maximum index in each direction:
IXMAX= 27 IYMAX= 48 IZMAX= 35
IXMIN= -27 IYMIN= -48 IZMIN= -35
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 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 196 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 446489. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24845. kBytes
fftplans : 47068. kBytes
grid : 124036. kBytes
one-center: 3374. kBytes
wavefun : 217166. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 97 NGZ = 71
(NGX =168 NGY =300 NGZ =216)
gives a total of 378785 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 958.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1706
Maximum index for augmentation-charges 623 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.079
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1467
total energy-change (2. order) : 0.7762479E+04 (-0.3397696E+05)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -225958.57746704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.98424069
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.02248018
eigenvalues EBANDS = -6404.51153345
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7762.47943966 eV
energy without entropy = 7762.50191984 energy(sigma->0) = 7762.48693305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.8304718E+04 (-0.7922091E+04)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -225958.57746704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.98424069
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.06516283
eigenvalues EBANDS = -14709.31669307
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -542.23807695 eV
energy without entropy = -542.30323979 energy(sigma->0) = -542.25979790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.1523878E+04 (-0.1499686E+04)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -225958.57746704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.98424069
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.14261132
eigenvalues EBANDS = -16233.27213726
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2066.11607265 eV
energy without entropy = -2066.25868397 energy(sigma->0) = -2066.16360976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) :-0.6401644E+02 (-0.6274746E+02)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -225958.57746704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.98424069
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.11264959
eigenvalues EBANDS = -16297.25861072
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2130.13250785 eV
energy without entropy = -2130.24515744 energy(sigma->0) = -2130.17005771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) :-0.1981711E+01 (-0.1955570E+01)
number of electron 957.9999746 magnetization
augmentation part 60.9167134 magnetization
Broyden mixing:
rms(total) = 0.80349E+01 rms(broyden)= 0.80331E+01
rms(prec ) = 0.90308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -225958.57746704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.98424069
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.10759192
eigenvalues EBANDS = -16299.23526374
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2132.11421854 eV
energy without entropy = -2132.22181046 energy(sigma->0) = -2132.15008252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) :-0.3000860E+03 (-0.3252005E+02)
number of electron 957.9999722 magnetization
augmentation part 80.4576988 magnetization
Broyden mixing:
rms(total) = 0.10607E+03 rms(broyden)= 0.10607E+03
rms(prec ) = 0.10648E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0027
0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227700.37748225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3293.85254411
PAW double counting = 55961.19593265 -56018.10353229
entropy T*S EENTRO = 0.26747303
eigenvalues EBANDS = -14825.44447742
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2432.20021795 eV
energy without entropy = -2432.46769098 energy(sigma->0) = -2432.28937563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1485
total energy-change (2. order) :-0.2098302E+02 (-0.2772580E+02)
number of electron 957.9999713 magnetization
augmentation part 77.7884026 magnetization
Broyden mixing:
rms(total) = 0.21345E+03 rms(broyden)= 0.21345E+03
rms(prec ) = 0.21372E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0063
0.0093 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227695.82953561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.41500850
PAW double counting = 57498.50621572 -57554.87702366
entropy T*S EENTRO = -0.14852023
eigenvalues EBANDS = -14852.65870397
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2453.18323503 eV
energy without entropy = -2453.03471480 energy(sigma->0) = -2453.13372829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.1124585E+02 (-0.5336135E+01)
number of electron 957.9999707 magnetization
augmentation part 76.7075544 magnetization
Broyden mixing:
rms(total) = 0.24749E+03 rms(broyden)= 0.24749E+03
rms(prec ) = 0.24773E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0058
0.0107 0.0033 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227690.57256810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.45540251
PAW double counting = 57163.55405860 -57219.50551746
entropy T*S EENTRO = -0.15610457
eigenvalues EBANDS = -14848.12198010
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2441.93738491 eV
energy without entropy = -2441.78128034 energy(sigma->0) = -2441.88535005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1485
total energy-change (2. order) :-0.1316928E+01 (-0.1941328E+01)
number of electron 957.9999704 magnetization
augmentation part 75.8179393 magnetization
Broyden mixing:
rms(total) = 0.27674E+03 rms(broyden)= 0.27674E+03
rms(prec ) = 0.27698E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0049
0.0104 0.0036 0.0027 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227690.52436596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.80879425
PAW double counting = 57126.02290093 -57181.96940816
entropy T*S EENTRO = -0.17922975
eigenvalues EBANDS = -14849.82232827
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2443.25431275 eV
energy without entropy = -2443.07508300 energy(sigma->0) = -2443.19456950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.7082491E+00 (-0.9360339E-01)
number of electron 957.9999704 magnetization
augmentation part 75.7958066 magnetization
Broyden mixing:
rms(total) = 0.27692E+03 rms(broyden)= 0.27692E+03
rms(prec ) = 0.27716E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0113
0.0145 0.0145 0.0111 0.0111 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227690.42056503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.04956847
PAW double counting = 57088.20590108 -57144.14563515
entropy T*S EENTRO = -0.17869787
eigenvalues EBANDS = -14849.46595934
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2442.54606363 eV
energy without entropy = -2442.36736576 energy(sigma->0) = -2442.48649767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1539
total energy-change (2. order) : 0.2327337E+00 (-0.4377054E-02)
number of electron 957.9999704 magnetization
augmentation part 75.7973335 magnetization
Broyden mixing:
rms(total) = 0.27689E+03 rms(broyden)= 0.27689E+03
rms(prec ) = 0.27713E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0511
0.0883 0.0750 0.0750 0.0518 0.0115 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227690.53668447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.10219237
PAW double counting = 57119.16417627 -57175.08110956
entropy T*S EENTRO = -0.17843096
eigenvalues EBANDS = -14849.19279778
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2442.31332992 eV
energy without entropy = -2442.13489896 energy(sigma->0) = -2442.25385293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1674275E+01 (-0.7637574E-03)
number of electron 957.9999705 magnetization
augmentation part 75.7767219 magnetization
Broyden mixing:
rms(total) = 0.27694E+03 rms(broyden)= 0.27694E+03
rms(prec ) = 0.27717E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1429
0.2965 0.2237 0.2237 0.1707 0.0694 0.0115 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227690.94234134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.13595422
PAW double counting = 57433.12676666 -57488.85130248
entropy T*S EENTRO = -0.17951324
eigenvalues EBANDS = -14847.33794291
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2440.63905486 eV
energy without entropy = -2440.45954163 energy(sigma->0) = -2440.57921712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1263965E+02 (-0.1450764E-01)
number of electron 957.9999707 magnetization
augmentation part 77.2475522 magnetization
Broyden mixing:
rms(total) = 0.24151E+03 rms(broyden)= 0.24151E+03
rms(prec ) = 0.24175E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1251
0.2962 0.2232 0.2232 0.1697 0.0694 0.0115 0.0050 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227689.78294031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.16343257
PAW double counting = 66866.33086920 -66920.42706172
entropy T*S EENTRO = -0.15589574
eigenvalues EBANDS = -14837.53712978
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2427.99940157 eV
energy without entropy = -2427.84350583 energy(sigma->0) = -2427.94743633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.2485500E-02 (-0.1904715E-01)
number of electron 957.9999705 magnetization
augmentation part 77.0167201 magnetization
Broyden mixing:
rms(total) = 0.24509E+03 rms(broyden)= 0.24509E+03
rms(prec ) = 0.24533E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1187
0.3127 0.2318 0.2318 0.1754 0.0693 0.0115 0.0050 0.0153 0.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227689.28879414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.96317741
PAW double counting = 65927.82367917 -65982.00496314
entropy T*S EENTRO = -0.18105672
eigenvalues EBANDS = -14837.71828286
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2427.99691607 eV
energy without entropy = -2427.81585935 energy(sigma->0) = -2427.93656383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1359
total energy-change (2. order) : 0.2490074E+00 (-0.2767391E-01)
number of electron 957.9999708 magnetization
augmentation part 77.3634043 magnetization
Broyden mixing:
rms(total) = 0.24053E+03 rms(broyden)= 0.24053E+03
rms(prec ) = 0.24077E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2282
0.5903 0.4036 0.4036 0.2763 0.2763 0.2373 0.0687 0.0115 0.0050 0.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227689.34352401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.95397215
PAW double counting = 68149.00266334 -68202.97810934
entropy T*S EENTRO = -0.12473546
eigenvalues EBANDS = -14837.66749959
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2427.74790869 eV
energy without entropy = -2427.62317323 energy(sigma->0) = -2427.70633020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.1124058E+01 (-0.1825431E-02)
number of electron 957.9999708 magnetization
augmentation part 77.4074191 magnetization
Broyden mixing:
rms(total) = 0.24038E+03 rms(broyden)= 0.24038E+03
rms(prec ) = 0.24062E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2952
0.8154 0.5471 0.5471 0.3606 0.3606 0.2610 0.2610 0.0687 0.0115 0.0050
0.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227688.68801158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.94545822
PAW double counting = 69232.98161923 -69286.93324267
entropy T*S EENTRO = -0.11280885
eigenvalues EBANDS = -14837.22618953
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2426.62385096 eV
energy without entropy = -2426.51104211 energy(sigma->0) = -2426.58624801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1315943E+02 (-0.3317856E-02)
number of electron 957.9999707 magnetization
augmentation part 77.4449653 magnetization
Broyden mixing:
rms(total) = 0.24046E+03 rms(broyden)= 0.24046E+03
rms(prec ) = 0.24070E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3579
1.0530 0.6963 0.6963 0.4245 0.4245 0.3200 0.3200 0.2669 0.0687 0.0115
0.0050 0.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227681.39351852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.14670058
PAW double counting = 79644.98895702 -79698.65661572
entropy T*S EENTRO = -0.06319034
eigenvalues EBANDS = -14831.89608288
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2413.46442564 eV
energy without entropy = -2413.40123530 energy(sigma->0) = -2413.44336219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.8345175E+01 (-0.1289308E+00)
number of electron 957.9999713 magnetization
augmentation part 77.4087822 magnetization
Broyden mixing:
rms(total) = 0.24219E+03 rms(broyden)= 0.24219E+03
rms(prec ) = 0.24242E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3321
1.0603 0.6986 0.6986 0.4214 0.4214 0.3126 0.3126 0.2642 0.0687 0.0115
0.0050 0.0089 0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 188933.17379219
-Hartree energ DENC = -227664.94072098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.29495960
PAW double counting = 99277.31740158 -99330.49191424
entropy T*S EENTRO = -0.15584925
eigenvalues EBANDS = -14840.55245162
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2405.11925069 eV
energy without entropy = -2404.96340145 energy(sigma->0) = -2405.06730095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------