[Wien] problem with SPAGHETTI

[Peter Blaha]

If you do not find any other hint:
Maybe an old Linux system with the famous "NFS-bug" ??

Remove all output1* files before running the case.

katrusiat schrieb:
> Dear Dr. Blaha,
> Actually, the commands were all the time with the flag -p like x lapw1c -p -band, x spaghetti -p. I have calculated bands many times before for various compounds, so probably you are right and the problem lies in the specific features of the system that is being studied.
> The system is really very big: the BSCCO cuprate, doped with an oxygen atom, accordingly a supercell is produced plus vacuum of appr. 15 A is added in c-direction. There are 77 inequivalent atoms, and the symmetry is 8 Cm:
> CXZ LATTICE,NONEQUIV.ATOMS: 77 8 CmMODE OF CALC=RELA unit=bohr 27.740304 58.366723 27.740304 90.000000 90.000000118.377323
> The matrix was truncated from required 7.0 to 5.46 (accordingly, the warning in scf), but then I let it be like that because I did not need especial accuracy for energy etc. I was primarily interested in bandstructure. Also, the 14000x14000 matrix was already a lot to calculate.
> The scf cycle was well converged. The NUME = 1000.
> The strange thing is that in several .output1_* files (total - 24  the data are written to the end, while in most of the files they are cut.
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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