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[求助]
用CP2k优化结构时出错求助
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******************************************************* *** ERROR in qs_init_subsys (MODULE qs_environment) *** ******************************************************* *** Use the LSD option for an odd number of electrons. *** *** Program stopped at line number 1043 of MODULE qs_environment *** ===== Routine Calling Stack ===== 3 qs_init_subsys 2 quickstep_create_force_env 1 CP2K CP2K| Abnormal program termination, stopped by process number 1 ******************************************************* *** ERROR in qs_init_subsys (MODULE qs_environment) *** ******************************************************* *** Use the LSD option for an odd number of electrons. *** *** Program stopped at line number 1043 of MODULE qs_environment *** ===== Routine Calling Stack ===== 3 qs_init_subsys 2 quickstep_create_force_env 1 CP2K CP2K| Abnormal program termination, stopped by process number 2 ******************************************************* *** ERROR in qs_init_subsys (MODULE qs_environment) *** ******************************************************* *** Use the LSD option for an odd number of electrons. *** *** Program stopped at line number 1043 of MODULE qs_environment *** ===== Routine Calling Stack ===== 3 qs_init_subsys 2 quickstep_create_force_env 1 CP2K CP2K| Abnormal program termination, stopped by process number 3 ******************************************************* *** ERROR in qs_init_subsys (MODULE qs_environment) *** ******************************************************* *** Use the LSD option for an odd number of electrons. *** *** Program stopped at line number 1043 of MODULE qs_environment *** ===== Routine Calling Stack ===== 3 qs_init_subsys 2 quickstep_create_force_env 1 CP2K CP2K| Abnormal program termination, stopped by process number 0 |
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