[gpaw-users] gpaw-setup error

[Marcin Dulak]

On 08/18/2014 11:58 AM, Robert Warmbier wrote:
> 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
normally please do not generate setups.
Depending on the properties you investigate it may be OK to cheat
GPAW to use PBE setups in PBEsol calculations (just ln -s X.PBE.gz 
X.PBEsol.gz).
This is OK for total energy differences (and i think we have verified 
that also for bandgaps - both GGA and GW)
- one can exchange GGA setups and functionals more
or less freely, but this is not the case for GLLB and (i guess) maybe 
other properties.
See the attached plot.
The total energies become sometimes positive (people are usually worried 
about this) because the reference energy does
not correspond between the setup and used functional.

If you really want to generate setups
see 
http://listserv.fysik.dtu.dk/pipermail/gpaw-users/2014-August/002859.html
>
> 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
probably PYTHONPATH not set correctly - it must include the directory 
containing _gpaw.so.
i guess only gpaw-python works now.
>
> 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':

Best regards,

Marcin
> compiler = 'icc.py'
> libraries  = ['fftw3']   # this should be removed - GPAW does not link 
> to it

> 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'] # also 
> not necessary

> 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
>
>
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