WAVECAR vasp 4.6 in vasp 5.3
Posted: Fri Mar 08, 2013 12:57 pm
Did something change in the formatting of the WAVECAR file between vasp 4.6 and 5.3?
I see no difference in the WRITE(12,... lines in fileio.F between 4.6 and 5.3. However, when I try to read in a WAVECAR created with 4.6 with vasp 5.3 it reads in NBANDS=0 and a strange number for ENMAX.
With the first line
fileio.F: READ(12,REC=1,ERR=200) RDUM,RISPIN,RTAG
there seems to be no problem. The discrepancy appears in the second line:
fileio.F: READ(12,REC=2,ERR=200) RKPTSF,RBANDF,ENMAXF, ...
Any suggestions what might have changed or could be the cause?
I see no difference in the WRITE(12,... lines in fileio.F between 4.6 and 5.3. However, when I try to read in a WAVECAR created with 4.6 with vasp 5.3 it reads in NBANDS=0 and a strange number for ENMAX.
With the first line
fileio.F: READ(12,REC=1,ERR=200) RDUM,RISPIN,RTAG
there seems to be no problem. The discrepancy appears in the second line:
fileio.F: READ(12,REC=2,ERR=200) RKPTSF,RBANDF,ENMAXF, ...
Any suggestions what might have changed or could be the cause?