[Pw_forum] problem with chdens with ibrav=0
fratesi at mater.unimib.it
Wed May 30 12:10:30 CEST 2012
I noticed a problem when running pp.x with ibrav=0, namely the program
stops with "incompatible celldm". This is a code check that the celldm
of all files to plot in the run are compatible with each other, but it
occurs also when plotting from a single file, which of course is
compatible with itself.
Actually, with ibrav=0, celldm(1) is defined to |a1| by latgen and
stored in the variable "celldm" (see chdens.f90), but no similar
definition is done for variable "celldms" which is left to 0, hence the
I am using QE-5.0, but the same would happen with earlier versions. I
enclose a test case (atomic H) for a quick run.
NB By removing the check the code produces the results expected, yet
this is not *the* solution.
PS Of course you might ask why am I using ibrav=0...
Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy
-------------- next part --------------
A non-text attachment was scrubbed...
Size: 3859 bytes
Desc: not available
More information about the users