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
