[Pw_forum] orbital charge density plot from hybrid calculation

[Paolo Giannozzi]

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
>  /
> -----------------------------------
> 
> 
> 
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