Error on read CHGCAR
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Error on read CHGCAR
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
" 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
Last edited by alexandre on Wed Feb 24, 2010 1:40 pm, edited 1 time in total.
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Error on read CHGCAR
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
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
Last edited by boris on Wed Feb 24, 2010 2:30 pm, edited 1 time in total.
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Error on read CHGCAR
Ok
I will try it out.
Thank you
I will try it out.
Thank you
Last edited by alexandre on Wed Feb 24, 2010 11:50 pm, edited 1 time in total.
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Error on read CHGCAR
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
Last edited by giacomo giorgi on Thu Feb 25, 2010 3:18 am, edited 1 time in total.
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Error on read CHGCAR
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?
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?
Last edited by alexandre on Fri Feb 26, 2010 12:25 pm, edited 1 time in total.
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Error on read CHGCAR
attach the INCAR
Last edited by giacomo giorgi on Fri Feb 26, 2010 1:21 pm, edited 1 time in total.
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Error on read CHGCAR
general:
System = dimero-fio
ICHARG = 11
ENCUT = 400
GGA = PE
NSW = 0
ISMEAR = 0
SIGMA = 0.1;
IBRION = 2
System = dimero-fio
ICHARG = 11
ENCUT = 400
GGA = PE
NSW = 0
ISMEAR = 0
SIGMA = 0.1;
IBRION = 2
Last edited by alexandre on Fri Feb 26, 2010 7:06 pm, edited 1 time in total.