[Pw_forum] PDOS error

[stefano]

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/