On 10-05-2012 11:24, Chengjun Jin wrote:
> Hi All,
>
> I want to do a non self-consistent calculation with a general kpoint, restarting from a self-consistent calc.(the input is below).
>
> I got the error message below. If I comment the last line 'calc.write('lead_harris.gpw')' in the input, the code works.
> However I need the gpw outfile to be saved. Did I do something wrong here?
I can't reproduce this. How did you create lead.gpw? It could be that
the problem has been fixed in the latest version that I'm using. You
are using a 2 year old version of GPAW.
Jens Jørgen
> Thanks,
> Chengjun
>
>
> ##########INPUT##########
> kpts = [(0.125, 0.375, 0.0)]
>
> calc = GPAW('../lead.gpw',
> txt='lead.txt',
> kpts=kpts,
> usesymm=None,
> fixdensity=True
> )
>
> calc.get_potential_energy()
> fermi = calc.get_fermi_level()
> print>> open('lead_fermi.txt', 'w'), repr(fermi)
> calc.write('lead_harris.gpw')
>
>
> ##########ERROR MESSAGE######
> Traceback (most recent call last):
> File "lead.py", line 33, in ?
> calc.write('lead_harris.gpw')
> File "/opt/campos-gpaw/0.7.6383/1.el5.fys.open64.4.2.3.python2.4.without_ase.openmpi.1.3.3.goto2.2.1.13.acml.4.4.0/lib64/python2.4/site-packages/gpaw/paw.py", line 660, in write
> gpaw.io.write(self, filename, mode, cmr_params=cmr_params, **kwargs)
> File "/opt/campos-gpaw/0.7.6383/1.el5.fys.open64.4.2.3.python2.4.without_ase.openmpi.1.3.3.goto2.2.1.13.acml.4.4.0/lib64/python2.4/site-packages/gpaw/io/__init__.py", line 240, in write
> Traceback (most recent call last):
> Traceback (most recent call last):
> File "lead.py", line 33, in ?
> calc.write('lead_harris.gpw')
> File "/opt/campos-gpaw/0.7.6383/1.el5.fys.open64.4.2.3.python2.4.without_ase.openmpi.1.3.3.goto2.2.1.13.acml.4.4.0/lib64/python2.4/site-packages/gpaw/paw.py", line 660, in write
> File "lead.py", line 33, in ?
> calc.write('lead_harris.gpw')
> all_P_ni = wfs.collect_projections(k, s)
> File "/opt/campos-gpaw/0.7.6383/1.el5.fys.open64.4.2.3.python2.4.without_ase.openmpi.1.3.3.goto2.2.1.13.acml.4.4.0/lib64/python2.4/site-packages/gpaw/paw.py", line 660, in write
> File "/opt/campos-gpaw/0.7.6383/1.el5.fys.open64.4.2.3.python2.4.without_ase.openmpi.1.3.3.goto2.2.1.13.acml.4.4.0/lib64/python2.4/site-packages/gpaw/wavefunctions.py", line 379, in collect_projections
> gpaw.io.write(self, filename, mode, cmr_params=cmr_params, **kwargs)
> File "/opt/campos-gpaw/0.7.6383/1.el5.fys.open64.4.2.3.python2.4.without_ase.openmpi.1.3.3.goto2.2.1.13.acml.4.4.0/lib64/python2.4/site-packages/gpaw/io/__init__.py", line 240, in write
> all_P_ni = wfs.collect_projections(k, s)
> File "/opt/campos-gpaw/0.7.6383/1.el5.fys.open64.4.2.3.python2.4.without_ase.openmpi.1.3.3.goto2.2.1.13.acml.4.4.0/lib64/python2.4/site-packages/gpaw/wavefunctions.py", line 379, in collect_projections
> gpaw.io.write(self, filename, mode, cmr_params=cmr_params, **kwargs)
> File "/opt/campos-gpaw/0.7.6383/1.el5.fys.open64.4.2.3.python2.4.without_ase.openmpi.1.3.3.goto2.2.1.13.acml.4.4.0/lib64/python2.4/site-packages/gpaw/io/__init__.py", line 240, in write
> all_P_ni = wfs.collect_projections(k, s)
> if a in P_ani:
> if a in P_ani:
> File "/opt/campos-gpaw/0.7.6383/1.el5.fys.open64.4.2.3.python2.4.without_ase.openmpi.1.3.3.goto2.2.1.13.acml.4.4.0/lib64/python2.4/site-packages/gpaw/wavefunctions.py", line 379, in collect_projections
> TypeError: iterable argument required
> TypeError: iterable argument required
> GPAW CLEANUP (node 4): exceptions.TypeError occurred. Calling MPI_Abort!
> GPAW CLEANUP (node 7): exceptions.TypeError occurred. Calling MPI_Abort!
>
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