RD_RHO_PAW: ion 120 data corrupt

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
aniket_singha
Newbie
Newbie
Posts: 28
Joined: Fri Dec 18, 2020 1:23 pm

RD_RHO_PAW: ion 120 data corrupt

#1 Post by aniket_singha » Wed Dec 14, 2022 4:42 am

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
You do not have the required permissions to view the files attached to this post.

ferenc_karsai
Global Moderator
Global Moderator
Posts: 460
Joined: Mon Nov 04, 2019 12:44 pm

Re: RD_RHO_PAW: ion 120 data corrupt

#2 Post by ferenc_karsai » Sat Dec 24, 2022 12:18 pm

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.

Post Reply