情况为每次计算均在SCF WAVEFUNCTION OPTIMIZATION第一步处内存不足终止 计算使用的是学校的集群，单节点有...
会算到某一步SCF WAVEFUNCTION OPTIMIZATION 然后后面就再也不出东西了 OPTIMIZATION step 2、4、8步都...
ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change --- 1 Pulay/Diag. 0.50E+00 0.1 0.00005610 -17.1646204769 -1.72E+01 2 Pulay/Diag. 0.50E+00 0.2 0.00000563 -17.1646347273 -1.43E-05 *** SCF run converged in2 steps *** Electronic density on regular ...
SCF_GUESS RESTART 这一部分展示了Kohn-Sham自洽计算基态的结果: Number of electrons: 32 Number of occupied orbitals: 16 Number of molecular orbitals: 16 Number of orbital functions: 104 Number of independent orbital functions: 104 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Upd...
SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change---1NoMix/Diag.0.40E+000.60.75558724-32.2320848878-3.22E+012Broy./Diag.0.40E+001.10.05667976-31.14181354811.09E+003Broy./Diag.0.40E+001.10.09691469-31.1974003416-5.56E-024Broy./Diag.0.40E+001.10.00245608-31.3378474...
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Printingpropertiesduringageometryoptimizationrun&TRAJECTORY!ControlstheoutputofthetrajectoryFORMATXYZ!Formatoftheoutputtrajectory:XYZ&EACH!Newtrajectoryframewillbeprintedeach500stepsGEO_OPT500&ENDEACH&ENDTRAJECTORY&RESTART!Thissectioncontrolstheprintingofrestartfiles&EACH!Arestartfilewillbeprintedevery500stepsGEO_OPT500...
** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** *** Number of electrons 2 Number of occupied orbitals: 1 Number of molecularorbitals: 1 Numberof orbital functions: 10 Number of orbital functions: 10 Extrapolation method: initialguess SCF WAVEFUNCTION OPTIMIZATION Step Update...
SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change -...
SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change---1NoMix/Diag.0.40E+000.60.75558724-32.2320848878-3.22E+012Broy./Diag.0.40E+001.10.05667976-31.14181354811.09E+003Broy./Diag.0.40E+001.10.09691469-31.1974003416-5.56E-024Broy./Diag.0.40E+001.10.00245608-31.3378474...