[Pw_forum] XSpectra can not run

Yu Zhang yuz10 at uci.edu
Thu Apr 7 20:26:09 CEST 2011

hi, Paolo,
Thank you very much for your help. I deleted *.o and *.x under /GIPAW 
and /Xspectra and then ran make gipaw and make xspectra in the QE root 
directory, as you suggested. No error found in compilation. Well, when I 
xspectra.x<diamond.xspectra_fermi.in>diamond.xspectra_fermi.out again,
I saw the same error as before. diamond.xspectra_fermi.in is from the 
example file. What should I do next? My intel fortran is V 12.0.3. Many 
thanks again!
best regards
Yu Zhang

On 2011年04月07日 10:53, Paolo Giannozzi wrote:
> 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:
>     ./configure
>     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
> P.
> ---
> 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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