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Job dies after last "Num. of grids overlapping" Date: 2005/09/01 21:02 Name: Rudy Coquet Dear OpenMX users, I have installed OpenMX on a Linux cluster and I have tried the DIA512.dat example with 6 processors: it is working fine, even doing an optimisation of the structure. Now I am trying to optimise a unit cell of zeolite (ZSM-5) but unfortunately the job dies after writting the lines: ... Num. of grids overlapping with atom 286 = 109932 Num. of grids overlapping with atom 287 = 110058 Num. of grids overlapping with atom 288 = 109960 (there are 288 atoms totally) The files *.memory* and zsm.UCell are written, but nothing else. Below is my input file. I hope someone can help with this matter as I don't see where the problem is coming from. Best regards, Rudy Coquet Cardiff University, UK. ---- # # File Name # System.CurrrentDirectory ./ # default=./ System.Name zsm level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (1-3) # # restart using a restart file, *.rst # scf.restart off # on|off,default=off # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species Si Si6.0-s1p1d1 Si_TM_PCC O O5.0-s1p1d1 O_TM_PCC Definition.of.Atomic.Species> # # Atoms # Atoms.Number 288 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates # Unit=Ang. 1 Si 8.456890 1.124290 8.886580 2.00 2.00 2 Si 6.149960 0.551600 10.849600 2.00 2.00 3 Si 5.588340 1.219210 0.417550 2.00 2.00 4 Si 2.445690 1.253240 0.357326 2.00 2.00 5 Si 1.427170 0.541651 10.900300 2.00 2.00 6 Si 3.732300 1.173250 8.990970 2.00 2.00 7 Si 8.462300 16.466400 9.004350 2.00 2.00 8 Si 6.162370 17.308900 10.900700 2.00 2.00 9 Si 5.516860 16.460700 0.416077 2.00 2.00 10 Si 2.414250 16.454500 0.398680 2.00 2.00 11 Si 1.410350 17.304800 10.947300 2.00 2.00 12 Si 3.745320 16.451100 9.109410 2.00 2.00 13 O 7.460200 1.062610 10.114900 3.00 3.00 14 O 6.174780 1.168070 12.327100 3.00 3.00 15 O 4.018420 1.178020 0.386769 3.00 3.00 16 O 1.940130 1.215830 12.237400 3.00 3.00 17 O 2.300530 1.076540 9.685280 3.00 3.00 18 O 4.875360 1.100410 10.090800 3.00 3.00 19 O 7.492230 16.792800 10.208600 3.00 3.00 20 O 6.176790 16.810700 12.408700 3.00 3.00 21 O 3.964360 16.806700 0.385430 3.00 3.00 22 O 1.822000 16.687300 12.343100 3.00 3.00 23 O 2.340570 16.758900 9.777620 3.00 3.00 24 O 4.901390 16.727100 10.141600 3.00 3.00 25 O 6.100700 18.884200 10.885700 3.00 3.00 26 O 1.537690 18.866200 11.015500 3.00 3.00 27 O 8.331150 2.539110 8.168980 3.00 3.00 28 O 8.180990 19.865200 7.847790 3.00 3.00 29 O 8.048840 17.284300 7.709950 3.00 3.00 30 O 3.776150 2.582890 8.249280 3.00 3.00 31 O 3.884270 0.013929 7.920060 3.00 3.00 32 O 3.906290 17.330000 7.775520 3.00 3.00 33 O 19.941900 0.845707 10.602000 3.00 3.00 34 O 19.941900 16.858400 10.602000 3.00 3.00 35 Si 1.554110 18.774710 2.195080 2.00 2.00 36 Si 3.861040 19.347400 4.158100 2.00 2.00 37 Si 4.422660 18.679790 7.109050 2.00 2.00 38 Si 7.565310 18.645760 7.048826 2.00 2.00 39 Si 8.583830 19.357349 4.208800 2.00 2.00 40 Si 6.278700 18.725750 2.299470 2.00 2.00 41 Si 1.548700 3.432600 2.312850 2.00 2.00 42 Si 3.848630 2.590100 4.209200 2.00 2.00 43 Si 4.494140 3.438300 7.107577 2.00 2.00 44 Si 7.596750 3.444500 7.090180 2.00 2.00 45 Si 8.600650 2.594200 4.255800 2.00 2.00 46 Si 6.265680 3.447900 2.417910 2.00 2.00 47 O 2.550800 18.836390 3.423400 3.00 3.00 48 O 3.836220 18.730930 5.635600 3.00 3.00 49 O 5.992580 18.720980 7.078269 3.00 3.00 50 O 8.070870 18.683170 5.545900 3.00 3.00 51 O 7.710470 18.822460 2.993780 3.00 3.00 52 O 5.135640 18.798590 3.399300 3.00 3.00 53 O 2.518770 3.106200 3.517100 3.00 3.00 54 O 3.834210 3.088300 5.717200 3.00 3.00 55 O 6.046640 3.092300 7.076930 3.00 3.00 56 O 8.189000 3.211700 5.651600 3.00 3.00 57 O 7.670430 3.140100 3.086120 3.00 3.00 58 O 5.109610 3.171900 3.450100 3.00 3.00 59 O 3.910300 1.014800 4.194200 3.00 3.00 60 O 8.473310 1.032800 4.324000 3.00 3.00 61 O 1.679850 17.359890 1.477480 3.00 3.00 62 O 1.830010 0.033800 1.156290 3.00 3.00 63 O 1.962160 2.614700 1.018450 3.00 3.00 64 O 6.234850 17.316110 1.557780 3.00 3.00 65 O 6.126730 19.885071 1.228560 3.00 3.00 66 O 6.104710 2.569000 1.084020 3.00 3.00 67 O 10.091100 19.053293 3.910500 3.00 3.00 68 O 10.091100 3.040600 3.910500 3.00 3.00 69 Si 11.565110 11.073790 4.496420 2.00 2.00 70 Si 13.872040 10.501100 2.533400 2.00 2.00 71 Si 14.433660 11.168710 12.965450 2.00 2.00 72 Si 17.576310 11.202740 13.025674 2.00 2.00 73 Si 18.594830 10.491151 2.482700 2.00 2.00 74 Si 16.289700 11.122750 4.392030 2.00 2.00 75 Si 11.559700 6.516900 4.378650 2.00 2.00 76 Si 13.859630 7.359400 2.482300 2.00 2.00 77 Si 14.505140 6.511200 12.966923 2.00 2.00 78 Si 17.607750 6.505000 12.984320 2.00 2.00 79 Si 18.611650 7.355300 2.435700 2.00 2.00 80 Si 16.276680 6.501600 4.273590 2.00 2.00 81 O 12.561800 11.012110 3.268100 3.00 3.00 82 O 13.847220 11.117570 1.055900 3.00 3.00 83 O 16.003580 11.127520 12.996231 3.00 3.00 84 O 18.081870 11.165330 1.145600 3.00 3.00 85 O 17.721470 11.026040 3.697720 3.00 3.00 86 O 15.146640 11.049910 3.292200 3.00 3.00 87 O 12.529770 6.843300 3.174400 3.00 3.00 88 O 13.845210 6.861200 0.974300 3.00 3.00 89 O 16.057640 6.857200 12.997570 3.00 3.00 90 O 18.200000 6.737800 1.039900 3.00 3.00 91 O 17.681430 6.809400 3.605380 3.00 3.00 92 O 15.120610 6.777600 3.241400 3.00 3.00 93 O 13.921300 8.934700 2.497300 3.00 3.00 94 O 18.484310 8.916700 2.367500 3.00 3.00 95 O 11.690850 12.488610 5.214020 3.00 3.00 96 O 11.841010 9.915700 5.535210 3.00 3.00 97 O 11.973160 7.334800 5.673050 3.00 3.00 98 O 16.245850 12.532390 5.133720 3.00 3.00 99 O 16.137730 9.963429 5.462940 3.00 3.00 100 O 16.115710 7.380500 5.607480 3.00 3.00 101 O 0.080100 10.795207 2.781000 3.00 3.00 102 O 0.080100 6.908900 2.781000 3.00 3.00 103 Si 18.467890 8.825210 11.187920 2.00 2.00 104 Si 16.160960 9.397900 9.224900 2.00 2.00 105 Si 15.599340 8.730290 6.273950 2.00 2.00 106 Si 12.456690 8.696260 6.334174 2.00 2.00 107 Si 11.438170 9.407849 9.174200 2.00 2.00 108 Si 13.743300 8.776250 11.083530 2.00 2.00 109 Si 18.473300 13.382100 11.070150 2.00 2.00 110 Si 16.173370 12.539600 9.173800 2.00 2.00 111 Si 15.527860 13.387800 6.275423 2.00 2.00 112 Si 12.425250 13.394000 6.292820 2.00 2.00 113 Si 11.421350 12.543700 9.127200 2.00 2.00 114 Si 13.756320 13.397400 10.965090 2.00 2.00 115 O 17.471200 8.886890 9.959600 3.00 3.00 116 O 16.185780 8.781430 7.747400 3.00 3.00 117 O 14.029420 8.771480 6.304731 3.00 3.00 118 O 11.951130 8.733670 7.837100 3.00 3.00 119 O 12.311530 8.872960 10.389220 3.00 3.00 120 O 14.886360 8.849090 9.983700 3.00 3.00 121 O 17.503230 13.055700 9.865900 3.00 3.00 122 O 16.187790 13.037800 7.665800 3.00 3.00 123 O 13.975360 13.041800 6.306070 3.00 3.00 124 O 11.833000 13.161200 7.731400 3.00 3.00 125 O 12.351570 13.089600 10.296880 3.00 3.00 126 O 14.912390 13.121400 9.932900 3.00 3.00 127 O 16.111700 10.964300 9.188800 3.00 3.00 128 O 11.548690 10.982300 9.059000 3.00 3.00 129 O 18.342150 7.410390 11.905520 3.00 3.00 130 O 18.191990 9.983300 12.226710 3.00 3.00 131 O 18.059840 12.564200 12.364550 3.00 3.00 132 O 13.787150 7.366610 11.825220 3.00 3.00 133 O 13.895270 9.935571 12.154440 3.00 3.00 134 O 13.917290 12.518500 12.298980 3.00 3.00 135 O 9.930900 9.103793 9.472500 3.00 3.00 136 O 9.930900 12.990100 9.472500 3.00 3.00 137 Si 11.565110 18.774710 4.496420 2.00 2.00 138 Si 13.872040 19.347400 2.533400 2.00 2.00 139 Si 14.433660 18.679790 12.965450 2.00 2.00 140 Si 17.576310 18.645760 13.025674 2.00 2.00 141 Si 18.594830 19.357349 2.482700 2.00 2.00 142 Si 16.289700 18.725750 4.392030 2.00 2.00 143 Si 11.559700 3.432600 4.378650 2.00 2.00 144 Si 13.859630 2.590100 2.482300 2.00 2.00 145 Si 14.505140 3.438300 12.966923 2.00 2.00 146 Si 17.607750 3.444500 12.984320 2.00 2.00 147 Si 18.611650 2.594200 2.435700 2.00 2.00 148 Si 16.276680 3.447900 4.273590 2.00 2.00 149 O 12.561800 18.836390 3.268100 3.00 3.00 150 O 13.847220 18.730930 1.055900 3.00 3.00 151 O 16.003580 18.720980 12.996231 3.00 3.00 152 O 18.081870 18.683170 1.145600 3.00 3.00 153 O 17.721470 18.822460 3.697720 3.00 3.00 154 O 15.146640 18.798590 3.292200 3.00 3.00 155 O 12.529770 3.106200 3.174400 3.00 3.00 156 O 13.845210 3.088300 0.974300 3.00 3.00 157 O 16.057640 3.092300 12.997570 3.00 3.00 158 O 18.200000 3.211700 1.039900 3.00 3.00 159 O 17.681430 3.140100 3.605380 3.00 3.00 160 O 15.120610 3.171900 3.241400 3.00 3.00 161 O 13.921300 1.014800 2.497300 3.00 3.00 162 O 18.484310 1.032800 2.367500 3.00 3.00 163 O 11.690850 17.359890 5.214020 3.00 3.00 164 O 11.841010 0.033800 5.535210 3.00 3.00 165 O 11.973160 2.614700 5.673050 3.00 3.00 166 O 16.245850 17.316110 5.133720 3.00 3.00 167 O 16.137730 19.885071 5.462940 3.00 3.00 168 O 16.115710 2.569000 5.607480 3.00 3.00 169 O 0.080100 19.053293 2.781000 3.00 3.00 170 O 0.080100 3.040600 2.781000 3.00 3.00 171 Si 18.467890 1.124290 11.187920 2.00 2.00 172 Si 16.160960 0.551600 9.224900 2.00 2.00 173 Si 15.599340 1.219210 6.273950 2.00 2.00 174 Si 12.456690 1.253240 6.334174 2.00 2.00 175 Si 11.438170 0.541651 9.174200 2.00 2.00 176 Si 13.743300 1.173250 11.083530 2.00 2.00 177 Si 18.473300 16.466400 11.070150 2.00 2.00 178 Si 16.173370 17.308900 9.173800 2.00 2.00 179 Si 15.527860 16.460700 6.275423 2.00 2.00 180 Si 12.425250 16.454500 6.292820 2.00 2.00 181 Si 11.421350 17.304800 9.127200 2.00 2.00 182 Si 13.756320 16.451100 10.965090 2.00 2.00 183 O 17.471200 1.062610 9.959600 3.00 3.00 184 O 16.185780 1.168070 7.747400 3.00 3.00 185 O 14.029420 1.178020 6.304731 3.00 3.00 186 O 11.951130 1.215830 7.837100 3.00 3.00 187 O 12.311530 1.076540 10.389220 3.00 3.00 188 O 14.886360 1.100410 9.983700 3.00 3.00 189 O 17.503230 16.792800 9.865900 3.00 3.00 190 O 16.187790 16.810700 7.665800 3.00 3.00 191 O 13.975360 16.806700 6.306070 3.00 3.00 192 O 11.833000 16.687300 7.731400 3.00 3.00 193 O 12.351570 16.758900 10.296880 3.00 3.00 194 O 14.912390 16.727100 9.932900 3.00 3.00 195 O 16.111700 18.884200 9.188800 3.00 3.00 196 O 11.548690 18.866200 9.059000 3.00 3.00 197 O 18.342150 2.539110 11.905520 3.00 3.00 198 O 18.191990 19.865200 12.226710 3.00 3.00 199 O 18.059840 17.284300 12.364550 3.00 3.00 200 O 13.787150 2.582890 11.825220 3.00 3.00 201 O 13.895270 0.013929 12.154440 3.00 3.00 202 O 13.917290 17.330000 12.298980 3.00 3.00 203 O 9.930900 0.845707 9.472500 3.00 3.00 204 O 9.930900 16.858400 9.472500 3.00 3.00 205 Si 8.456890 8.825210 8.886580 2.00 2.00 206 Si 6.149960 9.397900 10.849600 2.00 2.00 207 Si 5.588340 8.730290 0.417550 2.00 2.00 208 Si 2.445690 8.696260 0.357326 2.00 2.00 209 Si 1.427170 9.407849 10.900300 2.00 2.00 210 Si 3.732300 8.776250 8.990970 2.00 2.00 211 Si 8.462300 13.382100 9.004350 2.00 2.00 212 Si 6.162370 12.539600 10.900700 2.00 2.00 213 Si 5.516860 13.387800 0.416077 2.00 2.00 214 Si 2.414250 13.394000 0.398680 2.00 2.00 215 Si 1.410350 12.543700 10.947300 2.00 2.00 216 Si 3.745320 13.397400 9.109410 2.00 2.00 217 O 7.460200 8.886890 10.114900 3.00 3.00 218 O 6.174780 8.781430 12.327100 3.00 3.00 219 O 4.018420 8.771480 0.386769 3.00 3.00 220 O 1.940130 8.733670 12.237400 3.00 3.00 221 O 2.300530 8.872960 9.685280 3.00 3.00 222 O 4.875360 8.849090 10.090800 3.00 3.00 223 O 7.492230 13.055700 10.208600 3.00 3.00 224 O 6.176790 13.037800 12.408700 3.00 3.00 225 O 3.964360 13.041800 0.385430 3.00 3.00 226 O 1.822000 13.161200 12.343100 3.00 3.00 227 O 2.340570 13.089600 9.777620 3.00 3.00 228 O 4.901390 13.121400 10.141600 3.00 3.00 229 O 6.100700 10.964300 10.885700 3.00 3.00 230 O 1.537690 10.982300 11.015500 3.00 3.00 231 O 8.331150 7.410390 8.168980 3.00 3.00 232 O 8.180990 9.983300 7.847790 3.00 3.00 233 O 8.048840 12.564200 7.709950 3.00 3.00 234 O 3.776150 7.366610 8.249280 3.00 3.00 235 O 3.884270 9.935571 7.920060 3.00 3.00 236 O 3.906290 12.518500 7.775520 3.00 3.00 237 O 19.941900 9.103793 10.602000 3.00 3.00 238 O 19.941900 12.990100 10.602000 3.00 3.00 239 Si 1.554110 11.073790 2.195080 2.00 2.00 240 Si 3.861040 10.501100 4.158100 2.00 2.00 241 Si 4.422660 11.168710 7.109050 2.00 2.00 242 Si 7.565310 11.202740 7.048826 2.00 2.00 243 Si 8.583830 10.491151 4.208800 2.00 2.00 244 Si 6.278700 11.122750 2.299470 2.00 2.00 245 Si 1.548700 6.516900 2.312850 2.00 2.00 246 Si 3.848630 7.359400 4.209200 2.00 2.00 247 Si 4.494140 6.511200 7.107577 2.00 2.00 248 Si 7.596750 6.505000 7.090180 2.00 2.00 249 Si 8.600650 7.355300 4.255800 2.00 2.00 250 Si 6.265680 6.501600 2.417910 2.00 2.00 251 O 2.550800 11.012110 3.423400 3.00 3.00 252 O 3.836220 11.117570 5.635600 3.00 3.00 253 O 5.992580 11.127520 7.078269 3.00 3.00 254 O 8.070870 11.165330 5.545900 3.00 3.00 255 O 7.710470 11.026040 2.993780 3.00 3.00 256 O 5.135640 11.049910 3.399300 3.00 3.00 257 O 2.518770 6.843300 3.517100 3.00 3.00 258 O 3.834210 6.861200 5.717200 3.00 3.00 259 O 6.046640 6.857200 7.076930 3.00 3.00 260 O 8.189000 6.737800 5.651600 3.00 3.00 261 O 7.670430 6.809400 3.086120 3.00 3.00 262 O 5.109610 6.777600 3.450100 3.00 3.00 263 O 3.910300 8.934700 4.194200 3.00 3.00 264 O 8.473310 8.916700 4.324000 3.00 3.00 265 O 1.679850 12.488610 1.477480 3.00 3.00 266 O 1.830010 9.915700 1.156290 3.00 3.00 267 O 1.962160 7.334800 1.018450 3.00 3.00 268 O 6.234850 12.532390 1.557780 3.00 3.00 269 O 6.126730 9.963429 1.228560 3.00 3.00 270 O 6.104710 7.380500 1.084020 3.00 3.00 271 O 10.091100 10.795207 3.910500 3.00 3.00 272 O 10.091100 6.908900 3.910500 3.00 3.00 273 O 8.393220 14.924250 8.645420 3.00 3.00 274 O 3.772140 14.924250 8.648090 3.00 3.00 275 O 5.772340 14.924250 0.774876 3.00 3.00 276 O 2.172390 14.924250 0.817701 3.00 3.00 277 O 1.617780 4.974750 1.953920 3.00 3.00 278 O 6.238860 4.974750 1.956590 3.00 3.00 279 O 4.238660 4.974750 7.466376 3.00 3.00 280 O 7.838610 4.974750 7.509201 3.00 3.00 281 O 11.628780 4.974750 4.737580 3.00 3.00 282 O 16.249860 4.974750 4.734910 3.00 3.00 283 O 14.249660 4.974750 12.608124 3.00 3.00 284 O 17.849610 4.974750 12.565299 3.00 3.00 285 O 18.404220 14.924250 11.429080 3.00 3.00 286 O 13.783140 14.924250 11.426410 3.00 3.00 287 O 15.783340 14.924250 5.916624 3.00 3.00 288 O 12.183390 14.924250 5.873799 3.00 3.00 Atoms.SpeciesAndCoordinates> # # Example from DIA512.dat: # 3 C 1.783500000000 0.000000000000 1.783500000000 2.0 2.0 # Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors # unit=Ang. 20.022000000000 0.000000000000 0.000000000000 0.000000000000 19.899000000000 0.000000000000 0.000000000000 0.000000000000 13.383000000000 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType LDA # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization Off # On|Off scf.partialCoreCorrection On # On|Off scf.ElectronicTemperature 50.0 # default=300 (K) scf.energycutoff 255.0 # default=150 (Ry) scf.maxIter 40 # default=40 scf.EigenvalueSolver DC # Recursion|Cluster|Band scf.Kgrid 1 1 1 # means 4x4x4 scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.40 # default=0.40 scf.Mixing.History 5 # default=5 scf.Mixing.StartPulay 6 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) # # 1D FFT # 1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3000.0 # default=3DFFT.EnergyCutoff*3.0 (Ry) # # Orbital Optimization # orbitalOpt.Method Off # Off|Unrestricted|Restricted orbitalOpt.InitCoes Symmetrical # Symmetrical|Free orbitalOpt.initPrefactor 0.1 # default=0.1 orbitalOpt.scf.maxIter 12 # default=12 orbitalOpt.MD.maxIter 2 # default=5 orbitalOpt.per.MDIter 2 # default=1000000 orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2 # # output of contracted orbitals # CntOrb.fileout off # on|off, default=off Num.CntOrb.Atoms 1 # default=1 <Atoms.Cont.Orbitals 1 Atoms.Cont.Orbitals> # # SCF Order-N # orderN.HoppingRanges 6.0 # default=5.0 (Ang) orderN.NumHoppings 2 # default=2 # # MD or Geometry Optimization # MD.Type OPT # Nomd|Opt|NVE|NVT_VS|NVT_NH MD.maxIter 100 # default=1 MD.TimeStep 0.5 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) # # Band dispersion # # if <Band.KPath.UnitCell does not exist, # the reciprical lattice vector is employed. Band.dispersion off # on|off, default=off Band.Nkpath 5 <Band.kpath 15 0.0 0.0 0.0 1.0 0.0 0.0 g X 15 1.0 0.0 0.0 1.0 0.5 0.0 X W 15 1.0 0.5 0.0 0.5 0.5 0.5 W L 15 0.5 0.5 0.5 0.0 0.0 0.0 L g 15 0.0 0.0 0.0 1.0 1.0 0.0 g X Band.kpath> # # MO output # MO.fileout off # on|off num.HOMOs 1 # default=1 num.LUMOs 1 # default=1 MO.Nkpoint 1 # default=1 <MO.kpoint 0.0 0.0 0.0 MO.kpoint> # # DOS and PDOS # Dos.fileout off # on|off, default=off Dos.Erange -20.0 20.0 # default = -20 20 (eV) Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3

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Re: Job dies after last "Num. of grids overlapping" ( No.1 ) Date: 2005/09/06 13:06 Name: T.Ozaki Hi, I tried your input file, and found that the fault is due to quite large memory requirement in this job. The scf.energycutoff of 255 Ryd you gave is adjusted to 349.0, 350.2, and 347.2 Ryd for a-, b-, and c-axes, respectively, so that the difference can be minimized as few as possible, as you can find the adjusted cutoff energies in the standard output. In my case where I used 6 nodes(2cpus/node) of Xeon with 2 GByte memory/node, zsm.memory0 shows that an array, Orbs_Grid, requires 1547 MByte to be allocated, and in fact my job also died due to the large memory requirement. When I decreased the scf.energycutoff to 130 Ryd, my job seems to run normally on my machine. Also, it would be better to use a k-space mixing scheme with tuned mixing parameters for this system to avoid charge sloshing, since this system is large enough. (P.S. I was able to obtain the SCF convergence without changing any parameters for SCF mixing. It seems that this system is easy to handle with respect to SCF convergence) Regards, T.Ozaki

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