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-ne...@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@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. > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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