[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
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