[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
ran
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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