I used to perform projwfc.x calculations after EXX without (particular) problems. My last attempt has been done with v.5.2.0 anyway. HTH Giuseppe
On Wednesday, May 11, 2016 12:23:42 PM Paolo Giannozzi 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-sabat...@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/ > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum