[Pw_forum] XSpectra can not run
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?)
to install, type at the shell prompt:
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
> 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
More information about the users