[Pw_forum] PDOS error

[Giuseppe Mattioli]

I used to perform projwfc.x calculations after EXX without (particular) problems. My last attempt has been done with v.5.2.0 anyway.
HTH
Giuseppe

On Wednesday, May 11, 2016 12:23:42 PM Paolo Giannozzi wrote:
> If this happens in a large memory run, typically it means "out of memory".
> If not: I  am not sure projected DOS is implemented for hybrid and
> Hartree-Fock calculations
> 
> On Wed, May 11, 2016 at 12:17 PM, stefano <
> 
> stefano.di-sabatino at polytechnique.edu> wrote:
> > Dear all,
> > 
> > I'm trying to plot the projected DOS of a Hartree-Fock calculation. But
> > I get the following error:
> > 
> > *** Error in `projwfc.x': malloc(): smallbin double linked list
> > corrupted: 0x0000000002fb7590 ***
> > Program received signal SIGABRT: Process abort signal.
> > Backtrace for this error:
> > 
> > or
> > 
> > Program received signal SIGSEGV: Segmentation fault - invalid memory
> > reference.
> > 
> > What does it mean? In the case of the total dos instead I have no problem.
> > I tried to change some of the parameters but I always get an error from
> > projwfc.x.
> > 
> > 
> > Here follows the input files:
> > 
> > #!/bin/sh
> > ####################################################################
> > #
> > # output in results_NiO_nm/
> > #
> > if [ ! -d results_NiO_nm ]; then
> > 
> >     mkdir  results_NiO_nm
> > 
> > fi
> > 
> > # self-consistent calculation
> > cat > nio_nm.scf.in << EOF
> > 
> >   &control
> >   
> >      prefix='nio',
> >   
> >   /
> >   &system
> >   
> >      ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
> >      ecutwfc = 30.0, ecutrho = 120.0,
> >      input_dft='hf', nqx1 = 1, nqx2 = 1, nqx3 = 1,
> >      x_gamma_extrapolation = .TRUE.,
> >      ecutvcut=0.7,
> >      occupations='smearing', smearing='mp', degauss=0.02,
> >      nspin=1,
> >   
> >   /
> >   &electrons
> >   
> >      mixing_beta = 0.3
> >   
> >   /
> > 
> > CELL_PARAMETERS
> > 1 1 0
> > 1 0 1
> > 0 1 1
> > ATOMIC_SPECIES
> > 
> >   O    1.  O.pbe-mt.UPF
> >   Ni   1.  Ni.pbe-mt_fhi.UPF
> > 
> > ATOMIC_POSITIONS crystal
> > 
> >   O  0.5 0.5 0.5
> >   Ni 0.0 0.0 0.0
> > 
> > K_POINTS automatic
> > 4 4 4 0 0 0
> > EOF
> > pw.x < nio_nm.scf.in  > results_NiO_nm/nio.scfHF.out
> > 
> > 
> > # non self-consistent calculation
> > cat > nio_nm.nscf.in << EOF
> > 
> >   &control
> >   
> >      calculation='nscf'
> >      prefix='nio',
> >   
> >   /
> >   &system
> >   
> >      ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
> >      ecutwfc = 30.0, ecutrho = 120.0,
> >      occupations='smearing', smearing='mp', degauss=0.02,
> >      nspin=1,
> >   
> >   /
> >   &electrons
> >   
> >      mixing_beta = 0.3
> >   
> >   /
> > 
> > CELL_PARAMETERS
> > 1 1 0
> > 1 0 1
> > 0 1 1
> > ATOMIC_SPECIES
> > 
> >   O    1.  O.pbe-rrkjus.UPF
> >   Ni   1.  Ni.pbe-nd-rrkjus.UPF
> > 
> > ATOMIC_POSITIONS crystal
> > 
> >   O  0.5 0.5 0.5
> >   Ni 0.0 0.0 0.0
> > 
> > K_POINTS automatic
> > 8 8 8 0 0 0
> > EOF
> > pw.x < nio_nm.nscf.in  > results_NiO_nm/nio.nscf.out
> > 
> > cat > nio.dos.in << EOF
> > 
> >   &dos
> >   
> >      prefix='nio'
> >      fildos='nio.dos'
> >      degauss = 0.007d0,
> >      ngauss = 0
> >      DeltaE=0.1
> >      Emin=-10
> >      Emax=40
> >   
> >   /
> > 
> > EOF
> > dos.x < nio.dos.in > results_NiO_nm/nio.dos.out
> > 
> > 
> > cat > nio.pdos.in << EOF
> > 
> >   &projwfc
> >   
> >      prefix='nio'
> >      degauss = 0.007d0,
> >      ngauss = 0
> >      DeltaE=0.1
> >      Emin=-10
> >      Emax=40
> >   
> >   /
> > 
> > EOF
> > projwfc.x < nio.pdos.in > results_NiO_nm/nio.pdos.out
> > 
> > mv nio.dos nio.pdos_* results_NiO_nm/
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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