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
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