It works for me Paolo
On Wed, May 11, 2016 at 12:23 PM, Paolo Giannozzi <[email protected]> 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 < > [email protected]> 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/ >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> 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 > > -- 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
results.tar.gz
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