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vasp 5.2.12µÄÒ»¸öbug¼°½â¾ö·½·¨
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À´×ÔVASP¹Ù·½ÂÛ̳£º Actually, the 5.2.12 version will most likely not work properly with ISIF=3 and ISPIN=2, do you still get an error when you switch to ISPIN=1? There was a bug with the stress calculation but it looks it is only fixed in the new version and not in 5.2.12, you should change to 5.3.3. Or, if you have access to the code, go to line where VDW_CALC_spin is called (it should be 137), add ISIF as the last parameter after "stress" and delete the next line stress=0.d0. That might fix your issues, but otherwise the newest version is recommended. jik |
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