[Wien] eigenvectors storage
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 stored in memory, is it possible to tell the program not to dump the eigenvectors on the disk? Thank you in advance, Best regards Pascal -- Pascal Boulet, PhD, computational chemist Aix-Marseille Universit? Laboratoire MADIREL Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+33) (0)413.55.18.10 Fax. (+33) (0)413.55.18.50 ** pascal.boulet at univ-amu.fr ** https://sites.google.com/a/univ-provence.fr/pb-comput-chem %%
[Wien] eigenvectors storage
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 stored, which makes the vector file also smaller. But beware: if Emax is too small, you may not have enough eigenvalues to get all your electrons into some bands, and iterative diag. does not work either. Am 27.08.2012 11:13, schrieb 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 stored in memory, is it possible to tell the program not to dump the eigenvectors on the disk? Thank you in advance, Best regards Pascal -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] eigenvectors storage
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 your machine). And you can reduce Emax (last line in case.in1), so that less eigenvalues are stored, which makes the vector file also smaller. But beware: if Emax is too small, you may not have enough eigenvalues to get all your electrons into some bands, and iterative diag. does not work either. Am 27.08.2012 11:13, schrieb 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 stored in memory, is it possible to tell the program not to dump the eigenvectors on the disk? Thank you in advance, Best regards Pascal -- Pascal Boulet, PhD, computational chemist Aix-Marseille Universit? Laboratoire MADIREL Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+33) (0)413.55.18.10 Fax. (+33) (0)413.55.18.50 ** pascal.boulet at univ-amu.fr ** https://sites.google.com/a/univ-provence.fr/pb-comput-chem %%
[Wien] Eigenvectors
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: the manual tells the output goes to case.output1, but this was changed obviously) WFPRI is not an option for case.inso How is the binary file case.vectorso organised Is there an easy way to extract the eigenvalues from case.vectorso ? Thanks Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz
[Wien] Eigenvectors
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 output goes to case.output1, but this was changed obviously) The WFPRI still goes also to output1. You should see the list of K-vectors + coefficients and from this it should be obvious how case.vect is organized. WFPRI is not an option for case.inso How is the binary file case.vectorso organised Is there an easy way to extract the eigenvalues from case.vectorso ? You have to print the eigenvectors in either lapwso (or lapw2 (when it reads the coefficients in readvec). They have the same organization as non-so vectors, but of course each eigenvalue has a spin-up and dn vector. -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
