Re: [Pw_forum] "nproc_ortho > 1 not yet implemented" in projwfc.x run

2015-03-13 Thread H. Lee
Dear Prof. Paolo: Thank you very much for your kindly reply. > does this happen also if you do not specify anything for > nproc_ortho (or nproc_diag, they are the same), or if you > specify nproc_ortho=1, in the command line for projwfc.x? I didn't specify nproc_ortho. It seems that mp_startup

Re: [Pw_forum] "nproc_ortho > 1 not yet implemented" in projwfc.x run

2015-03-13 Thread Paolo Giannozzi
On Thu, 2015-03-12 at 16:26 +0100, H. Lee wrote: > When I set tdosinboxes = .true. and use multi-cores, > projwfc.x run in QE v5.1.1 compiled with Scalapack > results in the following error: > nproc_ortho > 1 not yet implemented does this happen also if you do not specify anything for

[Pw_forum] jumps in bandstructure

2015-03-13 Thread Mohammad Sandoghchi
Maybe you can get better results by using no_overlap=.true. option in the input file of bands.x. see INPUT_BANDS.html in DOC folder. Mohammad ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Problems in gipaw EFG calculations

2015-03-13 Thread Filippo Spiga
On Mar 9, 2015, at 6:05 PM, Paolo Giannozzi wrote: > Just in case: try to replace the automatic array > complex(dp) :: psic(dffts%nnr) > with an allocatable array. Sometimes large automatic arrays fill the > stack and cause strange crash. Or try: ulimit -s unlimited