[Pw_forum] PDOS error

[Paolo Giannozzi]

It works for me

Paolo


On Wed, May 11, 2016 at 12:23 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
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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>>
>
>
>
> --
> 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
>
>


-- 
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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