Dear all:
First of all, I get the converged WAVECAR from the static calculation. at the same time, I also obtain the E-fermi in the OUTCAR file, and the converged chargedensity in CHG or CHGCAR(values in some sites are negative ,I am puzzled)
then, I set "LPARD=TURE" in the INCAR . I also obtain the chargedensity in CHG or CHGCAR (the value in each site(NGXF NGZF NGZF)is active), it is not the same as the chargedensity in static calculation,why? and if I set "LPARD=TURE; NBMOD=-3;EINT=-2 2", (as the vasp maunal , the energy range is given vs. the Fermi energy.) but this E-fermi is different from the one from OUTCAR in static calculation(grep E-fermi OUTCAR).
some problems about Band decomposed chargedensity
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xinhuanwen
some problems about Band decomposed chargedensity
Last edited by xinhuanwen on Mon Mar 14, 2011 2:00 am, edited 1 time in total.
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support_vasp
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Re: some problems about Band decomposed chargedensity
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