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RD_RHO_PAW: ion 120 data corrupt

Posted: Wed Dec 14, 2022 4:42 am
by aniket_singha
I am doing Bandstructure calculation. This is for defect analysis. Similar calculation is done for pristine and it worked successfully. Data for successful and with error attached in .rar file

A} scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
RD_RHO_PAW: ion 120 data corrupt
WARNING: PAW occupancies are missing on CHGCAR

ERROR: charge density could not be read from file CHGCAR for |
| ICHARG>10


B] Another simulation using wavecar

scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
number of bands has changed, file: 1680 present: 1480
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 4 present: 40
trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
the WAVECAR file was read successfully
RD_RHO_PAW: ion 120 data corrupt
WARNING: PAW occupancies are missing on CHGCAR

Re: RD_RHO_PAW: ion 120 data corrupt

Posted: Sat Dec 24, 2022 12:18 pm
by ferenc_karsai
I've tried to reproduce your problem by first running a self consistent calculation (default for ICHARG) and then rerun with ICHARG=11.
That works even for the big case that you have posted.
I only get a similar error if I take the CHGCAR file from the calculation without the defect and try to run the ICHARG=11 calculation on it with the defect.
I think the source of your error is most likely this.

If not and you can still reproduce the problem consistently, then I ask you to make the problem reproducable on the smallest possible cell with minimal parameters.