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
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
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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
-
Please help. Thank you.
Goranka Bilalbegovic
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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
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
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
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.
>
> 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