我用VASP优化完，查看结果时老出现 ZBRENT: fatal error in bracketing。please rerun with smaller EDIFF...
ZBRENT: fatal error in bracketing please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and ...
1. ZBRENT: fatal error in bracketingplease rerun with smaller EDIFF, or copy CONTCARto POSCAR and continue---这个问题总是出现,他推荐使用更小的EDIFF,但是我这一次尝试修改IBRION2,改为IBRION1,看看能否起到作用 2022/10/30更新:这个问题不能IBRION来回改,看来核心不是这里,于是我按照他的要求把CONTCAR...
If you run a calculation usingIBRION = 2, the calculation can stop and you will get the following error: ZBRENT: fatal error: bracketing interval incorrect please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue So far pyrion ignores it and sets the status to"finished". The...
So after deleting the bracketing <> it’s working now. For reference here are the quick t/c functions I used. I’ll expand these later - presumably the specific invalid password error is returned in raw_server_error? With the simple t/c below I get:- ERROR: getDatabases:...
各位先進好,我最近在進行VASP的缺陷計算 卻發生以下問題 ZBRENT: fatal error in bracketing please rerun...
很急，请问怎么解决，我也试过将CONT复制POS继续了，还是同样的问题，能量已经达到收敛标准了 ...
我用VASP优化完，查看结果时老出现 ZBRENT: fatal error in bracketing。please rerun with smaller EDIFF...
我用VASP优化完，查看结果时老出现 ZBRENT: fatal error in bracketing。please rerun with smaller EDIFF...