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crystalzjy铜虫 (小有名气)
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[交流]
【求助】计算停掉了，帮忙看看什么原因 已有1人参与
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. ntrext1 以上是输出文件的尾部，计算停掉了，应该怎么解决啊？ 输入文件： %chk=gyh-SiO2-b3lyp4.chk %mem=4000MB %nprocshared=16 # opt b3lyp/6-311++g(3df,3dp) scf=tight pop=full Title Card Required 0 1 Si 0.32611400 -0.37467800 -1.36654400 N 4.32506800 -0.27070100 0.08861000 N 3.05159700 -0.28235400 1.86402200 O 1.50286300 -0.25204800 -2.40636100 O 0.93981100 -1.29744300 0.01905600 C -1.28527600 -1.30247300 -1.81379000 C -2.32148700 -1.06740600 -0.71022100 C -2.46656700 0.10363000 -0.03438700 C -1.64699400 1.33908900 -0.28262600 C -0.36492900 1.28776700 -0.72537900 C -1.78731400 -1.11684600 -3.30516900 C -1.94675100 0.36495700 -3.69051300 C -3.13753700 -1.82387400 -3.53401900 C -0.74197800 -1.76143900 -4.23973000 C -3.11907600 -2.27272300 -0.30005300 C -2.45852500 -3.42419200 0.15340200 C -3.16572200 -4.56052700 0.53932800 C -4.55728000 -4.57900300 0.46529200 C -5.22916400 -3.44655100 0.00879500 C -4.51826300 -2.30850600 -0.36438400 C -3.37687300 0.17801200 1.16702500 C -2.92523400 -0.33378600 2.39004500 C -3.71855400 -0.27809000 3.53449900 C -4.98633400 0.29706000 3.47857000 C -5.45042300 0.80959100 2.26867000 C -4.65240500 0.75264900 1.12799100 C -2.31389700 2.65085200 0.03349400 C -1.93026800 3.41709700 1.13913400 C -2.54376500 4.63767500 1.41312900 C -3.55079300 5.12025700 0.57955100 C -3.94121900 4.36870700 -0.52775400 C -3.33219600 3.14408900 -0.79200900 C 0.44044700 2.51649900 -0.97983300 C 1.66547400 2.72163800 -0.32786400 C 2.43541000 3.85748700 -0.56728000 C 2.01331800 4.81087400 -1.49188200 C 0.81358800 4.60931900 -2.17224500 C 0.03889500 3.48088300 -1.91759900 C 2.26621400 -1.76303600 -0.10612000 C 2.41229700 -3.29625500 0.21089800 C 3.89826100 -3.70274900 0.20576800 C 1.78528100 -3.71795600 1.54935400 C 1.69246400 -4.04906400 -0.92601900 C 3.21070600 -0.81649400 0.63095000 C 4.88250200 0.62871800 0.99799100 C 4.08883600 0.61986700 2.10947000 C 6.13172200 1.41859400 0.77274400 C 4.29330700 1.37333800 3.38436100 C 4.82759400 -0.53425600 -1.30459200 C 4.52363000 0.63602500 -2.24210300 C 6.29034500 -0.99304400 -1.30461500 C 1.89291700 -0.57190900 2.76794200 C 2.35143100 -1.12551000 4.12103000 C 0.95237700 0.62798900 2.89686500 H -1.03661100 -2.36769900 -1.75306000 H -2.33200300 0.44475700 -4.71287400 H -0.99109300 0.89271800 -3.65223500 H -2.65234200 0.87456100 -3.02936400 H -3.40174800 -1.78034900 -4.59612400 H -3.94720600 -1.35126800 -2.97328600 H -3.09736200 -2.87668600 -3.24152600 H -1.04388000 -1.63421600 -5.28513100 H 0.24289200 -1.31131500 -4.09694900 H -0.66263800 -2.83746300 -4.04723600 H -1.37705200 -3.41931700 0.22217400 H -2.62843000 -5.43255400 0.89725800 H -5.11070500 -5.46446200 0.75784700 H -6.31181500 -3.44751500 -0.05854100 H -5.05656800 -1.43872400 -0.71910500 H -1.94513900 -0.79491500 2.43445400 H -3.34953000 -0.69033000 4.46792500 H -5.60766200 0.34165000 4.36624700 H -6.43753000 1.25551800 2.21071100 H -5.02859400 1.15565900 0.19603400 H -1.14321300 3.05310700 1.78905900 H -2.23234200 5.21393800 2.27781100 H -4.02537500 6.07249900 0.78921000 H -4.71938600 4.73687800 -1.18796400 H -3.64191200 2.56828300 -1.65773600 H 2.01537400 1.98504600 0.38524500 H 3.36955500 3.99737200 -0.03210000 H 2.61272100 5.69387200 -1.68452300 H 0.47686400 5.33478900 -2.90520000 H -0.88846700 3.33943900 -2.45777600 H 2.54315100 -1.64566500 -1.15739300 H 4.37442200 -3.50007000 -0.75761900 H 3.98870800 -4.77714900 0.38912100 H 4.46916600 -3.19011900 0.98666100 H 0.75319000 -3.37146500 1.62870200 H 2.35119600 -3.34597500 2.40645700 H 1.77707600 -4.80957200 1.62292400 H 2.10607400 -3.78690400 -1.90357400 H 1.79731500 -5.12929800 -0.78884300 H 0.62850000 -3.81179100 -0.94251100 H 6.16427000 1.85742100 -0.22357100 H 6.18248800 2.23645000 1.49138500 H 7.03066400 0.81028100 0.90383900 H 5.03450200 2.15697900 3.22992800 H 3.38174400 1.85426700 3.73689400 H 4.66441400 0.72693500 4.18428200 H 4.23297900 -1.37248400 -1.65147500 H 4.91274100 0.38785900 -3.23363300 H 4.99588900 1.56728900 -1.92257400 H 3.44028500 0.76150200 -2.33073600 H 6.50770900 -1.42870600 -2.28258000 H 6.99383200 -0.17441700 -1.15405000 H 6.47492000 -1.76035100 -0.54876400 H 1.34011600 -1.33895600 2.23911800 H 3.10895600 -1.90393100 4.00620100 H 2.74735200 -0.35152000 4.77978100 H 1.48943000 -1.57040900 4.62364000 H 0.56272200 0.91850500 1.92191500 H 0.10309400 0.33638600 3.51939000 H 1.42151500 1.49259800 3.36878900 [ Last edited by crystalzjy on 2010-9-13 at 10:10 ] |
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3楼2010-09-13 10:06:08
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2楼2010-09-13 10:05:43
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4楼2010-09-13 10:54:34
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5楼2010-09-13 10:55:28