Obtaining DOS and CHGCAR in relaxation run
Posted: Fri Nov 09, 2012 5:21 pm
Hi,
In a relaxation run, asking for having the DOSCAR file generated (at the end) does not give correct results; if I understand well this is because the result is an average (or cumulation) of the DOSes of all structures generated in the successive relaxation steps, which may be useful in a MD run, but is nonsense in a relaxation run. Is there any way to have a final correct DOSCAR (atom-projected or not) which corresponds only to the last computed structure?
Besides this I should like to have CHGCAR and DOSCAR generated after each relaxation step. In the case of CHGCAR, this is in order to ensure that I have such file to continue a calculation even if the run crashes or has to be aborted for any reason; in the case of DOSCAR, this is in order to check, even while the relaxation is not finished, the type of electronic structure one is obtaining (e.g. to identify posible anomalous behaviour). Is there a way to obtain such files after each relaxation step? I mean updated files corresponding just to the last used structure, i.e. CONTCAR, not an appended file as the program does with CHG file.
If some or all of these possibilities were not available in the present VASP version I would ask the developers to incorporate them in the next future version. It would be useful, and should not be difficult to do.
Cheers,
JC
In a relaxation run, asking for having the DOSCAR file generated (at the end) does not give correct results; if I understand well this is because the result is an average (or cumulation) of the DOSes of all structures generated in the successive relaxation steps, which may be useful in a MD run, but is nonsense in a relaxation run. Is there any way to have a final correct DOSCAR (atom-projected or not) which corresponds only to the last computed structure?
Besides this I should like to have CHGCAR and DOSCAR generated after each relaxation step. In the case of CHGCAR, this is in order to ensure that I have such file to continue a calculation even if the run crashes or has to be aborted for any reason; in the case of DOSCAR, this is in order to check, even while the relaxation is not finished, the type of electronic structure one is obtaining (e.g. to identify posible anomalous behaviour). Is there a way to obtain such files after each relaxation step? I mean updated files corresponding just to the last used structure, i.e. CONTCAR, not an appended file as the program does with CHG file.
If some or all of these possibilities were not available in the present VASP version I would ask the developers to incorporate them in the next future version. It would be useful, and should not be difficult to do.
Cheers,
JC