[Wien] eigenvectors storage

2012-08-27 Thread pascal boulet
Dear all, We are doing quite big SCF calculations that involve the storage of large files that contain eigenvectors. But we only need the electronic bands. We would like to know if the eigenvector files are used from one scf step to the next or if the vectors are stored in memory. If they are

[Wien] eigenvectors storage

2012-08-27 Thread Peter Blaha
No, this is not possible (if the vectors are so big that you cannot store them on disk, you cannot store them in memory either). You can use $SCRATCH (a temporary filesystem if this is available on your machine). And you can reduce Emax (last line in case.in1), so that less eigenvalues are

[Wien] eigenvectors storage

2012-08-27 Thread pascal boulet
All right, thank you for your pompt reply. Pascal On 27/08/2012 12:19, Peter Blaha wrote: No, this is not possible (if the vectors are so big that you cannot store them on disk, you cannot store them in memory either). You can use $SCRATCH (a temporary filesystem if this is available on

[Wien] Eigenvectors

2009-10-09 Thread Gerhard Fecher
I have some short questions: I am looking for the eigenvalues and eigenvectors at the high symmetry points. using WFPRI in case.in1 produces an ASCII case.vec file in addition to the binary case.vector that contains the eigenvalues and eigenvectors. How are the eigenvectors organized ? (Note:

[Wien] Eigenvectors

2009-10-09 Thread Peter Blaha
I am looking for the eigenvalues and eigenvectors at the high symmetry points. using WFPRI in case.in1 produces an ASCII case.vec file in addition to the binary case.vector that contains the eigenvalues and eigenvectors. How are the eigenvectors organized ? (Note: the manual tells the