I'm trying to restart the vasp calculation with CHGCAR from previous calculation. The system is exactly same but with different atomic order in POSCAR and POTCAR, such as from Pt and O order to O and Pt order (You may feel strange for changing the atomic order, but I have to do it in some circumstance). It gives the following warning information:
RD_RHO_PAW: ion 1 data corrupt
WARNING: PAW occupancies are missing on CHGCAR
It seem that PAW one-center occupancies were not read correctly.
My understanding is that CHGCAR contains "total" charge density, which does not have atomic information (it even does not whether it is density from Pt-O or Ni-O as long as the total electrons are same).
Can anyone explain why vasp can not read the PAW one-center occupancies?
What is PAW one-center occupancies?
Thank you so much!
Can not restart from CHGCAR after changing atomic order
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zhzeng
Can not restart from CHGCAR after changing atomic order
Last edited by zhzeng on Sat Feb 01, 2014 5:42 am, edited 1 time in total.
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support_vasp
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Re: Can not restart from CHGCAR after changing atomic order
Hi,
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