[Pw_forum] PDOS error

[Paolo Giannozzi]

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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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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