[gpaw-users] non self-consistent calculation

[Chengjun Jin]

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? 

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!