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I have tried to relax volume of the cell with the command ISIF=3.IBRIon=2.Now after the completion of this vasp run,I wanted to plot band structure using ICHARGE=11 and coping ConTCAR to POSCAR.But in the output I got some error
" WARNING: dimensions on CHGCAR file are different
ERROR: charge density could not be read from file CHGCAR for ICHARG>10"

Can you please tell me where is the mistake?

Thanks

Hi

Maybe it is because the cell shape has changed too much in the calculation. Copy the CONTCAR to the POSCAR and run another calculation with ISIF=3. The cell shape shouldn't change that much. Once the calculation is done, try ICHARG=11.

Regards

Ok
I will try it out.

Thank you

Check the values of NGXF, NGYF, and NGZF in the OUTCAR file from the SCF. Set these parameters explicitly in the INCAR file you use when calculating the band structure, ICHARG=11, the Non SCF calc

I tried your sugestions, but didn't work. So, i have tried a calculation with ISIF = 2 followed by another calculation with ISIF = 6, wich is equivalent a calculation with ISIF = 3 (always copying CONTCAR to POSCAR). It is correct? But in the calculation of the band structure (ICHARGE = 11) the error message continues:
WARNING: dimensions on CHGCAR file are different
ERROR: charge density could not be read from file CHGCAR for ICHARG>10


What else can I do? Any suggestion?

attach the INCAR

general:
System = dimero-fio
ICHARG = 11
ENCUT = 400
GGA = PE
NSW = 0
ISMEAR = 0
SIGMA = 0.1;
IBRION = 2