[Pw_forum] orbital charge density plot from hybrid calculation

[Junhyeok Bang]

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
>
>
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