[Pw_forum] problem with pp.x and dos and a question about vectors in ILDOS calculation
parishok at gmail.com
Tue Feb 15 19:48:04 CET 2011
problem with pp.x and dos and a question about vectors in ILDOS calculation.
Firstly, the problem with pp.x and dos.x:
I downloaded QE in two machines:
intel (R) pentium (R) 4 cpu 3 GHz with total memory 2GB, uses gfortran and
intel (R) core (TM) i7 cpu 870 @2.93 GHz, with 4GB total memory, uses
everything is working perfectly well with the first machine (with
espresso-4.1.2), but dos.x and pp.x both crash with "out of memory/ memory
allocation" error in the second machine for big structures (espresso-4.2.1
and espresso-4.2). It should be noted that pw.x works properly and the
"memory allocation" error happens just for dos and post processing.
Sometimes, it seems that both pp.x and dos.x are frozen. In this case,
nothing is written to output file and the programs don't even send any
I downloaded ATLAS and modified "make.sys" accordingly but it didn't help. I
used "ulimit -s unlimited" command, it didn't help either.
I should emphasise that dos.x and pp.x in the old machine work properly for
the same inputs. Therefore, the input files don't have any problems.
I am really obsessed with it. I would really be grateful if anybody who had
experienced the same problem could help me somehow.
Secondly, a couple of questions about vectors in ILDOS:
1. If the origin of ILDOS calculation is set to (000) and the vector is set
to (001), does the ILDOS calculations spans the whole slab in "z" direction?
2. Does ILDOS in one direction (along one vector) gives the LDOS on the
plane perpendicular to that vector in each point?
I really appreciate your help.
This is the second time that I've subscribed for the forum in the hope that
this time my subscription would be successful.
PhD at UMD
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