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[求助]
算声子谱时出现问题，求大神帮助！
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Linear response reoptimize wavefunctions to high precision DAV: 1 -0.149044329738E+03 0.21610E-08 0.38392E-08 8112 0.649E-06 DAV: 2 -0.149044329738E+03 0.36380E-10 0.38417E-08 7776 0.285E-06 DAV: 3 -0.149044329738E+03 -0.43656E-10 0.38391E-08 7824 0.173E-06 Linear response DOF= 5 Linear response progress: Degree of freedom: 1/ 5 yhrun: error: cn6948: task 24: Killed yhrun: First task exited 60s ago yhrun: tasks 2-23,25-47: running yhrun: tasks 0-1,24: exited abnormally yhrun: Terminating job step 3994183.0 slurmd[cn6947]: *** STEP 3994183.0 KILLED AT 2017-12-09T15:11:36 WITH SIGNAL 9 *** yhrun: Job step aborted: Waiting up to 2 seconds for job step to finish. slurmd[cn6947]: *** STEP 3994183.0 KILLED AT 2017-12-09T15:11:36 WITH SIGNAL 9 *** 求帮助，算声子谱是遇到问题，我的是总共32个原子，体系也不大，2*2*1的超胞？NSW = 1 PREC = Accurate ENCUT = 500 IBRION = 8 EDIFF = 1.0e-06 IALGO = 38 ISMEAR = 0; SIGMA = 0.1 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. ISPIN = 2 MAGMOM = 24*0.6 8*5 |
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2楼2018-02-04 22:47:14
3楼2021-06-18 20:57:31
