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XMC2022

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应助: 0 (幼儿园)
金币: 24.4
帖子: 26
在线: 11.2小时
虫号: 25482671
注册: 2021-02-28
专业: 理论和计算化学

[求助] 【求助】纯小白求助如何进行Bader charge分析

????????????????????????????

??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

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