[Pw_forum] Error in nscf calculation.

robert.guzman guzmanar at cab.cnea.gov.ar
Mon Jan 26 17:45:16 CET 2015


Thanks for your suggestion.
Please, let me to give more information about the problem.

My system have 99 atoms
This problem did not appear when the code calculated 162 k points.

Now I need 452 k points and I run the QE. The nscf output file do not 
give any information about some error. The file indicated me that the 
452 k points were calculated, but the last lines of nscf output file 
are:


the Fermi energy is    -0.599772 ev

Writing output data file work_electron_ao_98C1F.save


They are the last lines of the nscf file. I think that the directory 
work_electron_ao_98C1F.save did not write correctly and this is the 
problem to get projected density of states, And when I revised what was 
written in the terminal when the calculation was finished.

# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_write_dat (iotk_dat+COMPLEX2_0.f90:1013)
# CVS Revision: 1.27

I am following your suggestion, I am running the same  input of 452 k 
points in the newest version of the QE. If you have some advice to me, 
please let me to know.

Thanks

On 2015-01-25 05:47, Paolo Giannozzi wrote:
> On Sat, 2015-01-24 at 19:22 -0300, robert.guzman wrote:
> 
> A possible solution would be to use another compiler? On my case I am
> using ifort.
> 
> ifort shouldn't give miscompilation problems. Maybe there is a better
> explanation. You should first of all try if the error persists in the
> newest version (5.1.1). Then please provide a case that can be easily
> run and displays the problem.
> 
> Paolo
> 
> I saw that inside espresso directory exist fortran compilers, maybe
> these compilers do not repeat this problem, That would be true?
> At the moment I am making calculation one more time with espresso-4-2,
> would be espresso-4-2 more stable than espresso-5-1 in this situation?
> 
> Thank for your attention.
> 
> On 2015-01-24 12:20, Paolo Giannozzi wrote:
> > On Sat, 2015-01-24 at 02:11 -0300, robert.guzman wrote:
> >
> > # FROM IOTK LIBRARY, VERSION 1.2.0
> > # UNRECOVERABLE ERROR (ierr=1)
> > # ERROR IN: iotk_write_dat (iotk_dat+COMPLEX2_0.f90:1013)
> > # CVS Revision: 1.27
> >
> > almost invariably, iotk errors that do not have an obvious
> > explanation are due to compilers that do not compile iotk
> > properly.
> >
> > P.
> >
> > And when I try to calculate the projected density of states, inside of
> > the output file was written:
> >
> > Error in routine pw_readfile (1):
> > error reading header of xml data file
> >
> > Thus the projected density of states had not been calculated.
> >
> > Please, Where is my error?
> >
> > Thanks!
> >
> > R.M. Guzman Arellano
> > Instituto Balseiro.
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> >
> >
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