Andrea, Could you please send me the related files for solving the problem, too? I installed 4.3.1 and am working on a system with same structure as Meenakshi's.
Or, if you prefer to recommend me to get the snapshot by svn, please let know. Thanks! zhou huiqun @earth sciences, nanjing university, china ----- Original Message ----- From: "Andrea Dal Corso" <[email protected]> To: <pw_forum at pwscf.org> Sent: Friday, June 03, 2011 12:28 AM Subject: Re: [Pw_forum] espresso 4.3.1 - segmentation fault in file set_irr.f90 > Thank you for reporting the problem. There was actually a bug in > PW/divide_class.f90 that appears in your case. > I have commited the correction in the svn version. > > HTH, > > Andrea > > > > On Thu, 2011-06-02 at 17:06 +0530, Meenakshi Sundaram wrote: >> Dear all, >> >> I think that the input file for pw.x would also be necessary. I have >> pasted it below: >> >> &control >> calculation = 'scf' >> restart_mode='from_scratch', >> prefix='SrSnO3', >> tstress = .true. >> tprnfor = .true. >> pseudo_dir = '/home/test/omkar/pseudo', >> outdir='/home/test/omkar/phonon/tmp' >> / >> &system >> ibrav= 0, nat= 5, ntyp= 3,celldm(1)=7.75862, >> ecutwfc =50.0, ecutrho=300.0, >> occupations='smearing', smearing='fermi-dirac', degauss=0.003 >> / >> &electrons >> mixing_mode = 'plain' >> mixing_beta = 0.5 >> conv_thr = 1.0d-10 >> / >> &ions >> / >> >> CELL_PARAMETERS {cubic} >> 1.000 0.000 0.000 >> 0.000 1.000 0.000 >> 0.000 0.000 1.000 >> >> >> ATOMIC_SPECIES >> Sr 87.62 Sr.pw91-nsp-van.UPF >> Sn 118.710 Sn.pw91-n-van.UPF >> O 15.9994 O.pw91-van_ak.UPF >> >> ATOMIC_POSITIONS {crystal} >> Sr 0.00000000000000 0.00000000000000 0.00000000000000 >> Sn 0.50000000000000 0.50000000000000 0.50000000000000 >> O 0.50000000000000 0.50000000000000 0.00000000000000 >> O 0.50000000000000 0.00000000000000 0.50000000000000 >> O 0.00000000000000 0.50000000000000 0.50000000000000 >> >> K_POINTS {automatic} >> 14 14 14 0 0 0 >> >> Regards >> M. Meenakshi Sundaram >> R&D Assistant >> JNCASR >> >> >> On 06/02/2011 04:48 PM, Meenakshi Sundaram wrote: >> > Dear All, >> > I am trying to run a phonon calculation using the following input file >> > for ph.x >> > >> > phonon at all dynpoints >> > &inputph >> > tr2_ph=1.0d-14, >> > prefix='SrSnO3', >> > ldisp=.true., >> > nq1=4, nq2=4, nq3=4, >> > amass(1)=87.62, >> > amass(2)=118.710, >> > amass(3)=15.9994, >> > outdir='/home/test/omkar/phonon/tmp', >> > fildyn='SrSnO3.dynpoint', >> > / >> > >> > The error is pasted below: >> > forrtl: severe (174): SIGSEGV, segmentation fault occurred >> > Image PC Routine Line Source >> > ph.x 0000000000454B53 set_irr_ 292 >> > set_irr.f90 >> > ph.x 0000000000428ACB init_representati 91 >> > init_representations.f90 >> > ph.x 00000000004083EB check_initial_sta 156 >> > check_initial_status.f90 >> > ph.x 00000000004050E0 MAIN__ 89 >> > phonon.f90 >> > ph.x 000000000040502C Unknown Unknown Unknown >> > libc.so.6 0000003249C1D994 Unknown Unknown Unknown >> > ph.x 0000000000404F39 Unknown Unknown Unknown >> > >> > When I tried using a lower version 4.0.4 it ran fine. >> > >> > A couple of other observations. When I lowered or increased the size of >> > the q point mesh, the program executed without any problems in 4.3.1 >> > >> > I also tried localizing the problem, and I find that the 15th element >> > of >> > num_rap_mode array gets some strange value of -1 after a call to >> > find_mode_sym. >> > >> > Hope this information would be useful. If you need the input file for >> > pw.x please let me know. >> > >> > Thank you for any help. >> > >> > Regards >> > M. Meenakshi Sundaram >> > R&D Assistant >> > JNCASR >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > Andrea Dal Corso Tel. 0039-040-3787428 > SISSA, Via Bonomea 265 Fax. 0039-040-3787249 > I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
