Error on read CHGCAR

Message

alexandre · #1 Post by **alexandre** » Wed Feb 24, 2010 1:40 pm

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

boris · #2 Post by **boris** » Wed Feb 24, 2010 2:30 pm

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

alexandre · #3 Post by **alexandre** » Wed Feb 24, 2010 11:50 pm

Ok
I will try it out.

Thank you

giacomo giorgi · #4 Post by **giacomo giorgi** » Thu Feb 25, 2010 3:18 am

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

alexandre · #5 Post by **alexandre** » Fri Feb 26, 2010 12:25 pm

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?

giacomo giorgi · #6 Post by **giacomo giorgi** » Fri Feb 26, 2010 1:21 pm

attach the INCAR

alexandre · #7 Post by **alexandre** » Fri Feb 26, 2010 7:06 pm

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