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neu_1501458木蟲 (正式寫手)
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[求助]
請教關(guān)于bader電荷計(jì)算的問題
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請教各位高手,我按照如下鏈接的方式,對構(gòu)型進(jìn)行bader電荷計(jì)算, https://chuansongme.com/n/2615532953638 按照他所說的方法,輸入~/bin/bader CHGCAR -ref CHGCAR_sum 最終沒有得到ACF.dat 請問我應(yīng)該如何才能得到ACF.dat,謝謝! 以下是我的終端顯示的內(nèi)容 zyycheng@zyycheng:~/20200619bader2$ ~/bin/bader CHGCAR -ref CHGCAR_sum GRID BASED BADER ANALYSIS (Version 1.04 02/08/20) OPEN ... CHGCAR VASP5-STYLE INPUT FILE DENSITY-GRID: 140 x 144 x 320 CLOSE ... CHGCAR RUN TIME: 2.72 SECONDS OPEN ... CHGCAR_sum VASP5-STYLE INPUT FILE forrtl: severe (24): end-of-file during read, unit 100, file /home/zyycheng/20200619bader2/CHGCAR_sum Image PC Routine Line Source bader 000000000044F752 Unknown Unknown Unknown bader 0000000000476992 Unknown Unknown Unknown bader 000000000040F0CB Unknown Unknown Unknown bader 0000000000413006 Unknown Unknown Unknown bader 0000000000416EDD Unknown Unknown Unknown bader 0000000000402B08 Unknown Unknown Unknown bader 0000000000402472 Unknown Unknown Unknown bader 0000000000504854 Unknown Unknown Unknown bader 0000000000504AD1 Unknown Unknown Unknown bader 0000000000402346 Unknown Unknown Unknown zyycheng@zyycheng:~/20200619bader2$ ls AECCAR0 bader CHGCAR_sum DOSCAR INCAR OUTCAR POTCAR WAVECAR AECCAR1 CHG chgsum3.pl EIGENVAL KPOINTS PCDAT REPORT XDATCAR AECCAR2 CHGCAR CONTCAR IBZKPT OSZICAR POSCAR vasprun.xml |
至尊木蟲 (著名寫手)
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