[gpaw-users] gpaw-setup error

[Robert Warmbier]

Dear all,

I want to use the PBEsol functional. However, if I set xc='PBEsol', gpaw says

RuntimeError: Could not find paw.PBEsol-setup for "C".

So, I tried to generate a setup (any setup):

gpaw-setup C -f PBEsol

I get this error message:

rbw at rbw-desktop:~/gpawruns> gpaw-setup C
Traceback (most recent call last):
  File "/home/rbw/programs/gpaw/tools/gpaw-setup", line 5, in <module>
    from gpaw.atom.gpaw_setup import main
  File "/home/rbw/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/__init__.py", line 239, in <module>
    from gpaw.aseinterface import GPAW
  File "/home/rbw/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/aseinterface.py", line 11, in <module>
    from gpaw.xc import XC
  File "/home/rbw/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/xc/__init__.py", line 1, in <module>
    from gpaw.xc.libxc import LibXC
  File "/home/rbw/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/xc/libxc.py", line 1, in <module>
    import _gpaw
ImportError: No module named _gpaw

That is using a current svn 11806 checkout.

Normal calculations run just fine. Nevertheless, it could be just a problem with my configuration:

I use this customize.py running 'python setup.py build':
compiler = 'icc.py'
libraries  = ['fftw3']
libraries += ['mkl_intel_lp64', 'mkl_core', 'mkl_sequential', 'pthread', 'm']
library_dirs += ['/home/rbw/programs/installs/openmpi-1.8.1-intel2013.1.3/lib64']
library_dirs += ['/opt/intel/mkl/lib/intel64']
library_dirs += ['/home/rbw/programs/installs/fftw-3.3.4-intel2013.1.3/lib64']
include_dirs += ['/home/rbw/programs/installs/openmpi-1.8.1-intel2013.1.3/include']
include_dirs += ['-I/opt/intel/mkl/include']
include_dirs += ['/home/rbw/programs/installs/fftw-3.3.4-intel2013.1.3/include']
extra_link_args += ["-fPIC",'-lpthread','-lm']
extra_compile_args += ['-I/opt/intel/mkl/include','-static','-std=c99','-fPIC']
mpicompiler = 'icc.py'
mpilinker = 'icc.py'
hdf5 = False
scalapack = False
define_macros += [("GPAW_ASYNC",1)]
define_macros += [("GPAW_MPI2",1)]
include_dirs += ['/home/rbw/programs/installs/libxc-2.2.0-intel2013.1.3/include']
library_dirs += ['/home/rbw/programs/installs/libxc-2.2.0-intel2013.1.3/lib64']
if 'xc' not in libraries: libraries.append('xc')

Does anyone have any suggestions for me?


Best Robert



<table width="100%" border="0" cellspacing="0" cellpadding="0" style="width:100%;"> 
<tr>
<td align="left" style="text-align:justify;"><font face="arial,sans-serif" size="1" color="#999999"><span style="font-size:11px;">This communication is intended for the addressee only. It is confidential. If you have received this communication in error, please notify us immediately and destroy the original message. You may not copy or disseminate this communication without the permission of the University. Only authorised signatories are competent to enter into agreements on behalf of the University and recipients are thus advised that the content of this message may not be legally binding on the University and may contain the personal views and opinions of the author, which are not necessarily the views and opinions of The University of the Witwatersrand, Johannesburg. All agreements between the University and outsiders are subject to South African Law unless the University agrees in writing to the contrary. </span></font></td>
</tr>
</table>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20140818/3a1c5ae2/attachment.html>