[Pw_forum] Segmentation fault in exx_stress routine

[Hosik Lee]

Dear pw_forum members,

I found sementation fault error during calculation of function exx_stress
of QE ver 5.1. ZnO system was under calculation and the error does not
occur with Si system. I tried to find the origin of segmentation error and
found that rhoc(nls(ig)) in the following line of function exx_stress is
the origin. The other variables like fac_tens, fac_stress, delta, fac do
not show the segmentation error.

                      DO ig = 1, ngm
                          vc(:,:) = vc(:,:) +
rhoc(nls(ig))*CONJG(rhoc(nls(ig))) * &
                                    (fac_tens(:,:,ig)*fac_stress(ig)/2.d0 -
delta(:,:)*fac(ig))
                      ENDDO

Since the stress is not required in my work, I tried to coment out the
above lines and then works go well. Anyway, I just report the bug in rhoc
array in exx_stress.

The followings are of input file for the calculation.

--  &control
    calculation = 'relax'
    tstress=.true.,
    pseudo_dir='/home/p012lhs/src/pwscf/pseudo',
    outdir='./'
    tprnfor=.TRUE.,
    nstep =300,
    verbosity = 'high',
    disk_io='low'
 /
 &system
    ibrav=4, celldm(1)=6.12781734 ,
    celldm(3)= 1.601998,
    nat=4, ntyp=2,
    ecutwfc = 30,
    ecutrho = 240.,
    nbnd = 40,
    degauss = 0.0003,
    occupations='smearing',
    nspin=1,
    input_dft=HSE,
    exx_fraction=0.10,
    nqx1 = 1, nqx2 = 1, nqx3 = 1,
 /
 &electrons
  conv_thr=1.D+2,
  mixing_beta=0.1,
  diagonalization = 'david',
 /
    &IONS
    trust_radius_max=0.2,
    trust_radius_ini=0.2,
    /
   &CELL
   cell_dynamics='damp-w' ,
   wmass= 0.0005,
   cell_factor=2.0,
   /
ATOMIC_SPECIES
    Zn   65.38    zn_pbe_v1.uspp.F.UPF
     O   15.999   O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Zn    0.00000    1.87217    0.00000
Zn    1.62135    0.93609    2.59740
 O    0.00000    1.87217    1.94805
 O    1.62135    0.93609    4.54545
K_POINTS {automatic}
2  2  2   0    0   0

Sincerely,
Hosik

===================================
Dr. Hosik Lee
School of Mechanical and Neclear Engineering
Ulsan National Institute of Sci. & Tech. (UNIST)
Unist-gil 100 Eonyang-eup , Ulsan
689-798 South Korea
contact: hosiklee at gmail.com
====================================
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