[Q-e-developers] Minor bug for vc-relax calculation

[Thomas Brumme]

Dear all,

I think I found a minor bug - at least it is reproducible using gfortran 
4.9.2-10 and ifort 2017.2.174

If one tries to start a vc-relax simulation and the namelist CELL is 
before IONS the code stops.
For example, the following crashes, while it works if &CELL is after &IONS

&control
  calculation = 'vc-relax'
  restart_mode = 'from_scratch',
  prefix = 'silicon',
  pseudo_dir = './',
  outdir = './'
  /
&system
  ibrav = 2,
  celldm(1) = 10.20,
  nat = 2,
  ntyp = 1,
  ecutwfc =18.0,
/
&electrons
  diagonalization = 'cg'
  mixing_mode = 'plain'
  mixing_beta = 0.7
  conv_thr =  1.0d-8
/
&cell
  cell_dynamics = 'bfgs',
/
&ions
  ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
  Si  28.086  Si.pz-vbc.UPF
ATOMIC_POSITIONS
  Si 0.00 0.00 0.00
  Si 0.25 0.25 0.25
K_POINTS automatic
4 4 4 0 0 0

Not sure if this is really a bug, but it was quite difficult to figure out.

Kind regards

Thomas

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de