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13s154019新蟲 (初入文壇)
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[求助]
結(jié)構(gòu)優(yōu)化參數(shù)設(shè)置問題 已有4人參與
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在結(jié)構(gòu)優(yōu)化時(shí),先固定a,在變化c的到不同的能量值,為什么c從7.7每增加0.02,能量值一直遞減,找不到最小值,不清楚是incar哪里出錯(cuò)了么??先前的c從7.7到8刪掉了,這里從8.02開始。是我的incar,c的值還有能量值, 2.png 3.png 1.png |
專家顧問 (著名寫手)
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專家經(jīng)驗(yàn): +20 |
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?????????? ?????CONTCAR???????????仯?????????????????????????????????????vasp??????????? > ???_?? IBRION = 5 ???????? PHONON ???N??????^??????????? "????????CONTCAR?п???????????????????????????仯??????????????仯??" (????@?e?????????OUTCAR ?? XDATCAR??????CONTCAR??????? CONTCAR ?e????@???????Y?????????????Y??????^??) IBRION=5 ???????~ ??OUTCAR ??? Eigenvectors and eigenvalues of the dynamical matrix ?@??? ???VASP ???????????????? eigenvalue & eigen mode ???@????? ?@??????????? ??????????????????????仯???????????????????????????????????????????????????????????????????????????0.1??????????????????????????????????С????????????????????????? > VASP ????? "????????" ?????????o????????Y?????????^VASP????????????????????D ???ε????????_?? ??? "???? 0.1 ??" ?@????.......?????????y??????N ?@?? "??????" ?K????^???? |
專家顧問 (著名寫手)
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專家經(jīng)驗(yàn): +20 |
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專家顧問 (著名寫手)
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專家經(jīng)驗(yàn): +20 |
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