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
