[Pw_forum] Error in nscf calculation.

[robert.guzman]

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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