[Pw_forum] XSpectra can not run

Paolo Giannozzi giannozz at democritos.it
Thu Apr 7 19:53:48 CEST 2011

On Apr 7, 2011, at 18:56 , Yu Zhang wrote:

> (why hasn't it been compiled with all the other QE modules?)

$ make
to install, type at the shell prompt:
   make target
where target is one of the following:
   pw           basic code for scf, structure optimization, MD
   cp           CP code: CP MD with ultrasoft pseudopotentials
   ph           phonon code
   neb          code for Nudged Elastic Band method
   tddfpt       time dependent dft code
   pp           postprocessing programs
   gamma        Gamma-only version of phonon code
   pwcond       ballistic conductance
   d3           third-order derivatives
   vdw          vdW calculation
   gipaw        magnetic response (NMR, EPR, ...)
   w90          Maximally localised Wannier Functions
   want         Quantum Transport with Wannier functions
   plumed       Patch for calculating free-energy paths with pw or cp
   gww          GW with Wannier Functions
   yambo        electronic excitations with plane waves
   tools        misc tools for data analysis
   ld1          utilities for pseudopotential generation
   upf          utilities for pseudopotential conversion
   xspectra     X-ray core-hole spectroscopy calculations
   pwall        same as "make pw ph pp gamma pwcond d3 tools"
   all          same as "make pwall cp ld1 upf tddfpt"

As you can see, some specialized code are not compiled
by "make all"

> So I came to the  XSpetra directory and ran make

"make xspectra" should be run from the root QE directory

> xspectra.f90(431): remark #8290: Recommended relationship between  
> field
> width 'W' and the number of fractional digits 'D' in this edit  
> descriptor is 'W>=D+3'.

this is completely irrelevant

> forrtl: severe (174): SIGSEGV, segmentation fault occurred

does it work for the provided example?

> I'm using ifort V.12 with MKL and under a Linux64 system.

v.12.0.2 should work; v.12.0.0 doesn't

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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