[Pw_forum] Driving me nuts!

[Timothy A.V. Teatro]

Hi. I'm really sorry to ask a question like this. I wrote this input
file a while ago. I have been fiddling with it for a while now, and I
can't figure out why I can't get two simple little silicon atoms to
move! I am accustomed to using PWscf, but I am not trying to switch to
FPMD for more accurate dynamics. But I cannot get any dynamics out of
this thing! Even when I try putting the Si atoms very close to each
other, where the forces should be enormous I can't get them to move.

Thanks a lot for looking at this. I'm sure I did something very silly,
which is going to embarrass me later.

Here is a verbatim listing of the input script:

#!/bin/sh

PW_ROOT=$HOME/cpmd/FPMD
PSEUDO=$HOME/cpmd/pseudo
TMP_DIR=$HOME/cpmd/tmp0

if [ ! -d results ]; then 
   mkdir  results
fi
cd results

rm -rf $TMP_DIR/*

cat > sih.cp1.in << EOF

&CONTROL
  title = ' Silicon ',
  calculation = 'cp',
  restart_mode = 'from_scratch',
  pseudo_dir = '$PSEUDO/',
  outdir='$TMP_DIR/',
  ndr = 51,
  ndw = 51,
  nstep  = 50,
  iprint = 10, 
  isave  = 100,
  tstress = .TRUE.,
  tprnfor = .TRUE.,
  dt    = 5.0d0,
  etot_conv_thr = 1.d-9,
  ekin_conv_thr = 1.d-4,
  prefix = 'si'
/

&SYSTEM
  ibrav = 1, 
  celldm = 10.61,
  nat  = 2,
  ntyp = 1,
  nbnd = 4,
  nelec = 8,
  ecutwfc = 8.0,
  xc_type = 'BLYP'
/

&ELECTRONS
  emass = 400.d0,
  emass_cutoff = 2.5d0,
  orthogonalization = 'ortho',
  ortho_eps = 5.d-8,
  ortho_max = 15,
  electron_dynamics = 'sd',
  ! electron_damping = 0.3,
  electron_velocities = 'zero',
  electron_temperature = 'not_controlled',
/

&IONS
  ion_dynamics = 'verlet',
  ion_damping = 0.2,
  ion_radius(1) = 0.8d0,
  ion_radius(2) = 0.8d0,
  ion_velocities = 'zero',
  ion_temperature = 'nose',
  tempw = 1000,
  fnosep = 1.2,
  tolp=100,
  ion_nstepe = 10
/

&CELL
  cell_dynamics = 'pr',
  cell_velocities = 'zero',
  press = 0.0d0,
/

ATOMIC_SPECIES
 Si  28.086  Si.vbc.UPF 4

ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.00 0.00 0.10

K_POINTS
 1
 0.0 0.0 0.0 1.0
EOF

$PW_ROOT/par2.x < sih.cp1.in > Si.md64H.out