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sutong666新虫 (小有名气)
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VASP之rev-vdW-DF2：
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VASP之rev-vdW-DF2： #rev-vdW-DF2 LUSE_VDW = .TRUE. AGGAC = 0.0000 GGA = MK PARAM1 = 0.1234 PARAM2 = 0.7114 Zab_vdW = -1.8867 LASPH = .TRUE. 跑bandstructure以及DOS没问题，应该会慢一些， 但是连接phonopy算声子如果出现此类问题： Degree of freedom: 1/ 10 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 54084 RUNNING AT node4 = EXIT CODE: 9 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== Intel(R) MPI Library troubleshooting guide: https://software.intel.com/node/561764 也就是说，会在真正跑声子的时候出现错误，KPOINTS设的太多，降低k点算即可。 |
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