[Pw_forum] gamma_only problem with bands.x
Surender
surender_kumar at iitb.ac.in
Thu Feb 28 12:41:14 CET 2013
Dear QE users,
I am using PWSCF v.5.0.2 (svn rev. 9392) ( compiled with IFROT-11.1.073,
MKL-10.2.04,
OpenMPI-1.5 & internal FFTW) to calculate dos and band structure of Si. I
had used only
one processor and got the dos with out any problem but when I used the
bands.x to create
the "si.band" file, the following ERROR appeared
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from bands : error # 1
gamma_only case not implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I look up the forum there were some "gamma_only case not implemented"
errors but in
differ net context and may be I did not search properly. Any way I get
around the
problem by changing line# 105
IF (gamma_only) CALL errore('bands','gamma_only case not implemented',1) TO
IF (.not.gamma_only) CALL errore('bands','gamma_only case not implemented',1)
So, I want to know whether the above trick has some unintended effect on
results.
Thanks
Surender
IIT Bombay, India
-------------- next part --------------
A non-text attachment was scrubbed...
Name: si.scf.in
Type: application/octet-stream
Size: 439 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130228/2ada2b07/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: si.band.in
Type: application/octet-stream
Size: 5892 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130228/2ada2b07/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: si.band.pp.in
Type: application/octet-stream
Size: 82 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130228/2ada2b07/attachment-0002.obj>
More information about the users
mailing list