[Pw_forum] LDA+you ???

Dear All; Could any expert guy pay attention to Zyli's question ? > It's said that the PWSCF can determine the Hubbard U > parameter in LDA+U calculations automaticaly. But in the > INPUT.PW I also find that I need to give Hubbard_U as a > parameter, why? > > zyli I feel that the "U" te

[Pw_forum] version1.2.0 on pc_ifc

eel there is something wrong in preprocessing. The preprocessor of Ifc version 6 assumes file suffix as *.fpp ??? Paolo and Samypo !!, would you mind reconsidering this problem again ? Best regards, Noah -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20030316/3842feb9/attachment.htm

[Pw_forum] run error

Dear Anybody, I have tried to run my example. But I got error: Program PWSCF 1.2.0 starts ... Today is 16Mar2003 at 14:57:53 Ultrasoft (Vanderbilt) Pseudopotentials Complex Hamiltonian current dimensions of program pwscf are: ntypx=6 npsx =6 lmax =3

[Pw_forum] NAG compiler and PWscf 1.2.0

- Please help. Thank you. Goranka Bilalbegovic -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20030316/25dbf943/attachment.htm

[Pw_forum] Raman intensity and LDA+U

dear PWSCF users, On Mon, 10 Mar 2003, zyli wrote: > > It's said that the PWSCF can determine the Hubbard U > parameter in LDA+U calculations automaticaly. But in the > INPUT.PW I also find that I need to give Hubbard_U as a > parameter, why? > Where is it said that PWSCF can determine

[Pw_forum] version1.2.0 on pc_ifc

Hi > ifc -Vaxlib -O2 -tpp7 -fpp -I/home/baknoo/SRC/PWscf1.2.0/include/ -DPC > -DMKL -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" > -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" -D"FFTW_F77=fftw_f77" > -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan" -cl,./intel.pcl -c kind.f90 > > fpp: No such f

[Pw_forum] run error

Hi > I have tried to run my example. [...] > Input/Output Error 153: Input file ended >In Procedure: read_cards > At Line: 1051 > Statement: List-Directed READ >Unit: Internal File > [..] What does it mean? it means that the code is trying to read something from a c

[Pw_forum] NAG compiler and PWscf 1.2.0

Hi > I would like to compile PWscf 1.2.0 for Linux (Red Hat and Mandrake) for > both a single processor and the Linux cluster using NAG compiler F95 wow, this was missing ! > The option "-DADD_BLAS_ONE_UNDERSCORE" does not help of course it doesn't: most compilers add one underscore to symbols.

[Pw_forum] NAG compiler and PWscf 1.2.0

> > this is either a problem of your libraries or of your way of linking, > not of the code > > Paolo > Thanks for your answer. I will check the libraries and the way of linking (at the same time I did instalation and linking of the same libraries on SGI ORIGIN, sgi f90 compiler, and there ever