Dear Dr. H.A.Rahnamaye Aliabad,
Thank you for your help. I did that, but still I am having issues. I was
prompted to
give x and y-offset scaling factors (in units of d12)
The question is that I don't know what x and y-offset scaling factors are. If
you can explain further I will be grateful.
Hi,
binary vector is written in tapewf.F, look for
#ifdef Parallel
!_REAL CALL PDGEMR2D( NV, 1, Z, 1, i, DESCZ, ZLOCAL, 1, 1, DESCLOCAL,
ICTXTALL)
!_COMPLEX CALL PZGEMR2D( NV, 1, Z, 1, i, DESCZ, ZLOCAL, 1, 1, DESCLOCAL,
ICTXTALL)
IF(myid.eq.0) THEN
!_REALWRITE(10) (ZLOC
Dear Elias,
thank you so much for the help.
> I attach a little program for converting the ‘vector’ file to plain text,
> maybe this can help. This was just a quick hack (derived from
> ‘join_vectorfiles’), but it worked for me.
I tried to compile the FORTRAN code you attached. It has the inclu
Dear Oleg,
I attach a little program for converting the ‘vector’ file to plain
text, maybe this can help. This was just a quick hack (derived from
‘join_vectorfiles’), but it worked for me.
As for reading ‘vector’ in Python, are you using f2py for that? I guess
you could take (the read-in
Hello Robert,
good to hear from you :)
> print option for lapw1 was never meant to work with mpi.
> Why would you want to print such huge Hamiltonians in ascii.
I need Fourier coefficients, which we use to unfold the band structure
of a supercell. So far we dealt with small cases and output1 was
Hi,
print option for lapw1 was never meant to work with mpi.
Why would you want to print such huge Hamiltonians in ascii.
regards
Robert
On 08 January 2014 PM 11:54:50 Oleg Rubel wrote:
> Dear Elias,
>
> thank you for confirming the error. Now I know that it is not specific
> to my compilati
Dear Elias,
thank you for confirming the error. Now I know that it is not specific
to my compilation. Gavin emailed me that the problem might be related
to MKL. I wonder whether what is your version of MKL? Is it older than
10.3?
I will recompile lapw1 with some checkpoints and hope to gain more
Hi,
Is it really "sumhfpara" which is not finishing? If this is the case
I don't understand why. Can you send me the files :log and case.dayfile.
Beside this, there is a problem that I am aware of since very recently:
In this article
http://prb.aps.org/abstract/PRB/v87/i16/e165122
it is shown th
Dear Tran
Thank you very much for your advice.
I finish the calculations by B3LYP on Nanoribbon with 16 16 1 k-points. But for
band structure calculation I have used 20 kpoints at the in-plane of BZ (i.e.
M-->Gamma--->K--->Gamma). now after 2 months the 'sumhfpara' hasn't finished
yet! Which is
On 01/08/2014 01:20 AM, Oleg Rubel wrote:
I wonder if anybody can reproduce this error?
I can. I used only MPI-parallelism:
$ cat .machines
1: localhost localhost
$ x lapw1 -up -p
w2k_dispatch_signal(): received: Segmentation fault
$ cat uplapw1.error
** Error in Parallel LAPW1
** LAPW1 S
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