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XMC2022新蟲 (初入文壇)
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[求助]
【求助】純小白求助如何進(jìn)行Bader charge分析
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???????????????????????????? ??1??Bader charge??±?????????????±????????? ?°???¨????????????ZVAL-Bader charge?????????ù???????????ó???????±???ù???????????ü????×??????? ??????·????????ú±í??????????????????????????????????????·????ù?? ??2??Bader ·?????·????ó?????ó???ó???? ??3??????Bader·???????????????????_sv,_pv, ??±???????3d,4d,5d???????????°?÷×????? ?????????? bader??????https://theory.cm.utexas.edu/henkelman/code/bader/ ?ó????????????https://www.bigbrosci.com/2011/12/23/A07/ ??????https://zhuanlan.zhihu.com/p/379222933 ??5??????Bader·???????°?×°?í???? ????????·????????????????????????±??????????????·????????????????? ??????·???bin????????????????·??????????????????????? ??6??????Bader·??????????????????? ?????í???? 1???á??????????CONTCAR 2??×???????????CHGCAR ??INCAR??±????· --------vasp6????°?±?---------------------------- LCHARG=TRUE #????CHGCAR and CHG NSW=0 -------vasp6????°?±?----------------------------------- LAECHG=.TRUE. #????AECCAR0??AECCAR2???? LCHARG = .TRUE. #CHGCAR and CHG NSW = 0 ??6-1?????????è????NGX,NGY,NGZ?????????? 3??Bader???? --------vasp6????°?±?---------------------------- bader chargefile --------vasp6????°?±?---------------------------- chgsum.pl AECCAR0 AECCAR2 ./bader CHGCAR -ref CHGCAR_sum ??6-2?????????????·????±??ó??????±????????ü??VASP°?±?????? ???????????????????????????????????????????????????????????????? ?????÷???°±????????????????????à?????ù????±?????????????×??°±?????????????????????????????youchang |
銀蟲 (正式寫手)
銀蟲 (正式寫手)
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我也有疑問,bader 電荷應(yīng)該反映價(jià)電子數(shù)目,跟催化的關(guān)系應(yīng)該距離還有點(diǎn)遠(yuǎn) 發(fā)自小木蟲IOS客戶端 |
新蟲 (初入文壇)
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