I use same processors (32 cpu) and same pools (2) for pw.x and pp.x calculation, but it dose not work.
However, I bypassed the problem. I use the wave function collection tag (wf_collect = .TRUE.), and use the single cpu for pp.x calculation. Then I got the orbital charge density. Thank you Paolo Giannozzi for your interest. Thank you. Junhyeok Bang. On Wed, Apr 10, 2013 at 11:49 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it>wrote: > Hard to say anything without an example that runs in a few seconds > (minutes at most) and an exact description of the operations done, > including detaisl of how the code is run (number of processors and > pools) > > P. > > On Tue, 2013-04-09 at 18:33 -0400, Junhyeok Bang wrote: > > Dear all: > > > > > > I had a problem to get the orbital charge density. The complied pp.x > > works for pbe functional calculations. However, it dose not work for > > pbe0 calculations giving below error message: > > > > > > ----error massage------- > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > > Image PC Routine Line > > Source > > pp.x 0000000000530660 divide_et_impera_ 82 > > divide_et_impera.f90 > > pp.x 00000000004EEEA5 read_file_ 158 > > read_file.f90 > > pp.x 000000000040941E MAIN__ 42 > > postproc.f90 > > pp.x 0000000000408E1C Unknown Unknown > > Unknown > > libc.so.6 0000003B9701D994 Unknown Unknown > > Unknown > > pp.x 0000000000408D29 Unknown Unknown > > Unknown > > --------------------------------- > > > > > > This is the whole output file. > > ----output file------- > > > > Program POST-PROC v.4.3.2 starts on 9Apr2013 at 11:38:23 > > > > > > This program is part of the open-source Quantum ESPRESSO suite > > for quantum simulation of materials; please cite > > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 > > (2009); > > URL http://www.quantum-espresso.org";, > > in publications or presentations arising from this work. More > > details at > > > > http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO > > > > > > Parallel version (MPI), running on 32 processors > > K-points division: npool = 2 > > R & G space division: proc/pool = 16 > > > > > > Info: using nr1, nr2, nr3 values from input > > > > > > Info: using nr1s, nr2s, nr3s values from input > > --------------------------------- > > > > > > Does anyone know this problem? > > > > > > > > For your information, I attached the input file for pw.x and pp.x > > below. Thank you. > > > > > > Junhyeok Bang. > > > > > > input for pw.x----------------------------------- > > &control > > calculation='scf' > > restart_mode='from_scratch', > > pseudo_dir='/home/jbang/scratch_project/work_espresso/pot/' > > outdir='./caldata' > > prefix='SiHYBRID', > > tprnfor=.TRUE. > > tstress =.TRUE. > > / > > &system > > input_dft='pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1, > > exx_fraction = 0.25 > > ibrav=1, celldm(1)=30.78365083894424738792, > > nat= 216, ntyp=2, > > nbnd = 500 > > ecutwfc = 25 > > tot_charge = 0.0 > > occupations = smearing > > degauss = 0.001 > > smearing = fermi-dirac > > nspin = 2 > > starting_magnetization(1) = 1.0 > > starting_magnetization(2) = 0.0 > > / > > &electrons > > conv_thr = 5.0d-7 > > mixing_beta = 0.3 > > diagonalization = 'david' > > / > > ATOMIC_SPECIES > > Si 28.0860 Si.pbe-mt_fhi.UPF > > P 30.9740 P.pbe-mt_fhi.UPF > > ATOMIC_POSITIONS (crystal) > > <atomic positions> > > K_POINTS automatic > > 1 1 1 0.0 0.0 0.0 > > ----------------------------------- > > > > input for pp.x----------------------------------- > > > > &inputpp > > prefix = 'SiHYBRID' > > outdir = './caldata' > > filplot = 'SiWAVE3D' > > plot_num = 7 > > kpoint = 1 > > kband = 433 > > lsign = .TRUE. > > / > > &plot > > iflag = 3 > > output_format = 4 > > fileout = 'SIWAVE' > > x0(1) = 0.000, x0(2) = 0.000, x0(3) = 0.000, > > e1(1) = 1.000, e1(2) = 0.000, e1(3) = 0.000, > > e2(1) = 0.000, e2(2) = 1.000, e2(3) = 0.000, > > e3(1) = 0.000, e3(2) = 0.000, e3(3) = 1.000, > > nx = 100, ny = 100, nz = 100 > > / > > ----------------------------------- > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130411/9dc724d6/attachment.html
