[Pw_forum] Error in nscf calculation.

[Paolo Giannozzi]

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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