[Pw_forum] problem with chdens with ibrav=0

Guido Fratesi fratesi at mater.unimib.it
Wed May 30 12:10:30 CEST 2012

Dear all,

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...

Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy
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