[Pw_forum] Error in nscf calculation.

[Paolo Giannozzi]

You should first of all verify that you have enough 
disk space

Paolo

On Mon, 2015-01-26 at 13:45 -0300, robert.guzman wrote:
> 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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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222