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[求助]
gaussian計(jì)算中出現(xiàn)錯(cuò)誤,該怎么辦? 已有1人參與
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| gaussian的freq計(jì)算結(jié)果中出現(xiàn) liner equation converged to 1.000D 08 after 34 iteration后停止計(jì)算。如何解決,謝謝! |
木蟲 (著名寫手)
木蟲 (著名寫手)
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我把你給的10個(gè)原子連起來以后是可以跑出頻率的,沒有出現(xiàn)你所說的問題。 直接用你的輸入文件跑我這里在讀取原子的時(shí)候就報(bào)錯(cuò)了。。。 你給的出錯(cuò)信息只是表明34步后收斂了,后面應(yīng)該還有幾句話的吧? 另外我在意的一點(diǎn)是你設(shè)%mem=10GB可以運(yùn)行嗎?我是單機(jī)設(shè)%mem=2GB就報(bào)錯(cuò)了,還是說你是提交到服務(wù)器跑的? |
木蟲 (著名寫手)
木蟲 (著名寫手)
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輸入文件 %nprocshared=8 %mem=10GB # freq pm6 geom=connectivity scf=conver=4 Title Card Required 0 1 Ti -7.56840000 -3.78420000 0.00000000 Ti -7.56840000 0.00000000 0.00000000 Ti -7.56840000 3.78420000 0.00000000 Ti -3.78420000 -7.56840000 0.00000000 Ti -3.78420000 -3.78420000 0.00000000 Ti -3.78420000 0.00000000 0.00000000 Ti -3.78420000 3.78420000 0.00000000 Ti -3.78420000 7.56840000 0.00000000 Ti 0.00000000 -7.56840000 0.00000000 Ti 0.00000000 -3.78420000 0.00000000 輸出文件 LinEq1: Iter= 20 NonCon= 930 RMS=3.32D-05 Max=6.88D-03 NDo= 930 LinEq1: Iter= 21 NonCon= 930 RMS=1.56D-05 Max=4.24D-03 NDo= 930 LinEq1: Iter= 22 NonCon= 930 RMS=8.34D-06 Max=2.41D-03 NDo= 930 LinEq1: Iter= 23 NonCon= 930 RMS=4.11D-06 Max=1.60D-03 NDo= 930 LinEq1: Iter= 24 NonCon= 921 RMS=2.03D-06 Max=6.06D-04 NDo= 930 LinEq1: Iter= 25 NonCon= 900 RMS=9.38D-07 Max=2.55D-04 NDo= 930 LinEq1: Iter= 26 NonCon= 766 RMS=5.06D-07 Max=1.36D-04 NDo= 930 LinEq1: Iter= 27 NonCon= 398 RMS=1.95D-07 Max=3.38D-05 NDo= 930 LinEq1: Iter= 28 NonCon= 52 RMS=7.28D-08 Max=9.98D-06 NDo= 930 LinEq1: Iter= 29 NonCon= 3 RMS=2.72D-08 Max=4.48D-06 NDo= 930 LinEq1: Iter= 30 NonCon= 3 RMS=1.28D-08 Max=2.10D-06 NDo= 930 LinEq1: Iter= 31 NonCon= 3 RMS=5.75D-09 Max=9.34D-07 NDo= 930 LinEq1: Iter= 32 NonCon= 3 RMS=2.68D-09 Max=5.00D-07 NDo= 930 LinEq1: Iter= 33 NonCon= 3 RMS=1.05D-09 Max=2.07D-07 NDo= 930 LinEq1: Iter= 34 NonCon= 0 RMS=3.97D-10 Max=9.45D-08 NDo= 930 Linear equations converged to 1.000D-08 1.000D-07 after 34 iterations. |
木蟲 (著名寫手)
|
輸入文件 %nprocshared=8 %mem=10GB # freq pm6 geom=connectivity scf=conver=4 Title Card Required 0 1 Ti -7.56840000 -3.78420000 0.00000000 Ti -7.56840000 0.00000000 0.00000000 Ti -7.56840000 3.78420000 0.00000000 Ti -3.78420000 -7.56840000 0.00000000 Ti -3.78420000 -3.78420000 0.00000000 Ti -3.78420000 0.00000000 0.00000000 Ti -3.78420000 3.78420000 0.00000000 Ti -3.78420000 7.56840000 0.00000000 Ti 0.00000000 -7.56840000 0.00000000 Ti 0.00000000 -3.78420000 0.00000000 Ti 0.00000000 0.00000000 0.00000000 Ti 0.00000000 3.78420000 0.00000000 Ti 0.00000000 7.56840000 0.00000000 Ti 3.78420000 -7.56840000 0.00000000 Ti 3.78420000 -3.78420000 0.00000000 Ti 3.78420000 0.00000000 0.00000000 Ti 3.78420000 3.78420000 0.00000000 Ti 3.78420000 7.56840000 0.00000000 Ti 7.56840000 -3.78420000 0.00000000 Ti 7.56840000 0.00000000 0.00000000 Ti 7.56840000 3.78420000 0.00000000 O -7.56840000 -3.78420000 -1.98000000 O -7.56840000 0.00000000 -1.98000000 O -7.56840000 3.78420000 -1.98000000 O -3.78420000 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186 1.0 293 1.0 301 1.0 100 130 1.0 158 1.0 185 1.0 187 1.0 294 1.0 302 1.0 101 131 1.0 159 1.0 186 1.0 188 1.0 295 1.0 303 1.0 102 132 1.0 160 1.0 187 1.0 189 1.0 296 1.0 304 1.0 103 133 1.0 161 1.0 188 1.0 190 1.0 297 1.0 305 1.0 104 134 1.0 162 1.0 189 1.0 191 1.0 298 1.0 306 1.0 105 135 1.0 163 1.0 190 1.0 299 1.0 307 1.0 106 164 1.0 192 1.0 300 1.0 107 136 1.0 193 1.0 301 1.0 108 137 1.0 165 1.0 192 1.0 194 1.0 302 1.0 109 138 1.0 166 1.0 193 1.0 195 1.0 303 1.0 308 1.0 110 139 1.0 167 1.0 194 1.0 196 1.0 304 1.0 111 140 1.0 168 1.0 195 1.0 197 1.0 305 1.0 309 1.0 112 169 1.0 196 1.0 306 1.0 113 141 1.0 197 1.0 307 1.0 114 242 1.0 115 243 1.0 116 240 1.0 244 1.0 117 245 1.0 118 241 1.0 246 1.0 119 247 1.0 120 248 1.0 121 242 1.0 249 1.0 122 243 1.0 250 1.0 123 244 1.0 251 1.0 124 245 1.0 252 1.0 125 246 1.0 253 1.0 126 254 1.0 127 247 1.0 255 1.0 128 248 1.0 129 249 1.0 256 1.0 130 250 1.0 257 1.0 131 251 1.0 258 1.0 132 252 1.0 259 1.0 133 253 1.0 260 1.0 134 254 1.0 135 255 1.0 261 1.0 136 256 1.0 137 257 1.0 138 258 1.0 262 1.0 139 259 1.0 140 260 1.0 263 1.0 141 261 1.0 142 198 1.0 143 198 1.0 199 1.0 144 200 1.0 145 199 1.0 201 1.0 146 200 1.0 147 201 1.0 148 202 1.0 203 1.0 149 204 1.0 150 203 1.0 205 1.0 151 204 1.0 206 1.0 152 205 1.0 207 1.0 153 206 1.0 208 1.0 154 207 1.0 209 1.0 155 208 1.0 156 210 1.0 211 1.0 157 212 1.0 158 211 1.0 213 1.0 159 212 1.0 214 1.0 160 213 1.0 215 1.0 161 214 1.0 216 1.0 162 215 1.0 217 1.0 163 216 1.0 164 218 1.0 165 218 1.0 219 1.0 166 220 1.0 167 219 1.0 221 1.0 168 220 1.0 169 221 1.0 170 198 1.0 171 172 199 1.0 173 200 1.0 174 201 1.0 175 176 202 1.0 177 203 1.0 178 204 1.0 179 205 1.0 180 206 1.0 181 207 1.0 182 208 1.0 183 209 1.0 184 210 1.0 185 211 1.0 186 212 1.0 187 213 1.0 188 214 1.0 189 215 1.0 190 216 1.0 191 217 1.0 192 218 1.0 193 194 219 1.0 195 220 1.0 196 221 1.0 197 198 222 1.0 199 223 1.0 200 201 224 1.0 202 225 1.0 203 226 1.0 204 205 227 1.0 206 228 1.0 207 229 1.0 208 209 230 1.0 210 231 1.0 211 232 1.0 212 213 233 1.0 214 234 1.0 215 235 1.0 216 217 236 1.0 218 237 1.0 219 238 1.0 220 221 239 1.0 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 264 1.0 282 1.0 241 265 1.0 283 1.0 242 266 1.0 285 1.0 243 286 1.0 244 267 1.0 287 1.0 245 288 1.0 246 268 1.0 289 1.0 247 269 1.0 291 1.0 248 292 1.0 249 270 1.0 293 1.0 250 271 1.0 294 1.0 251 272 1.0 295 1.0 252 273 1.0 296 1.0 253 274 1.0 297 1.0 254 298 1.0 255 275 1.0 299 1.0 256 276 1.0 301 1.0 257 302 1.0 258 277 1.0 303 1.0 259 304 1.0 260 278 1.0 305 1.0 261 279 1.0 307 1.0 262 280 1.0 308 1.0 263 281 1.0 309 1.0 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 |
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