[Pw_forum] Error: Segmentation fault - invalid memory reference.

[Paolo Giannozzi]

This is the line where the error occurs:
     if(lpaw) qvanl(1:grid%mesh,:,:,:) = pawsetup%augfun(1:grid%mesh,:,:,:)
Are you sure the LDA+1/2 method is implemented for PAW? maybe it isn't. Try
first with norm-conserving, then with ultrasoft PP's

Paolo

On Sun, Feb 25, 2018 at 5:38 PM, BENYAHIA NEZHA <benyahia-nezha at hotmail.fr>
wrote:

> Yes the original example of Si works, but the si.lda.0.5.out  display at
> the end of the file this message:
>      Message from routine write_upf_v2::write_inputfile:
>      input file not open
>
> i'am using the qe6.2 version of quantum espresso. Thanks for your reply.
> ------------------------------
> *De :* BENYAHIA NEZHA
> *Envoyé :* samedi 24 février 2018 13:23
> *À :* pw_forum at pwscf.org
> *Objet :* Error: Segmentation fault - invalid memory reference.
>
> Dear Quantum espresso developers and users,
>
> I'am trying to use the lda-1/2 for the first time to correct the band gap
> of Sb atom, i've followed the example of Si in the atomic code, using the
> inupt file:
>
> &input
>        title='Sb',
>        zed=51,
>        config='[Kr] 5s2 5p3 4d10',
>        iswitch=4
>        rel=2
> /
> &test
>   file_pseudo='Sb.pz.paw.UPF',
>   file_pseudopw='Sb.lda.0.5.UPF',
>   configts(1)='5s2 5p3 4d10',
>   configts(2)='5s2 5p3 4d9.75',
>   rcutv=1
> /
>
> after that i exexuted this script ./job.test
> #!/bin/bash
> workd=./results/
> mkdir -p $workd
> ./ld1.x <Sb.lda.0.5.in > Sb.lda.0.5.out
> mv *.out Sb.lda.0.5.UPF $workd
> rm -f *.wfc
>
>
> however i received this error:
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
> Backtrace for this error:
> #0  0x7FD5A1A25777
> #1  0x7FD5A1A25D7E
> #2  0x7FD5A115DCAF
> #3  0x42E9B0 in export_upf_ at export_upf.f90:227 (discriminator 3)
> #4  0x445453 in ld1_writeout_ at ld1_writeout.f90:92
> #5  0x403632 in ld1 at ld1.f90:69
> #6  0x7FD5A1148F44
> ./test.job1: line 8:  9700 Segmentation fault      (core dumped) $LD1 <
> Sb.lda.0.5.in > Sb.lda.0.5.out
> [6]+  Stopped                 mc
>
>
> Please help me  to  resolve this error, and i'll be so grateful.
>
>
>
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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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