[Pw_forum] Reply to Paolo Cazzato

[Timothy A.V. Teatro]

Thank you very much for your replay. I somehow missed it, and this is why it
has taken my so long to respond. You are correct that I did not run any
electronic minimization. I am only familiar with PWscf, which seems to deal
with this automatically when one desires only dynamics.

I'm not quite sure how to do an electronic minimization (I'm just barely a
second year physics undergrad, so I am quite new to this stuff). Would you
mind giving me an example? Perhaps even, if you still have your input file
from which you ran my calculation?

I'm really sorry to ask such things of you sir, but it would help me out a
tremendous amount.

Once again, thank you very much!

In case you need my input file again:

#!/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




-----------------------------------------------------------------------
Dear Timothy,  are you sure that you are following the manual in your fpmd
calculation:
    The first run, when starting from scratch, is always an electronic
    minimization, with fixed ions and cell, to bring the electronic
    system on the ground state (GS) relative to the starting atomic
    configuration.

I'm using the current version of espresso and, running your job after the
electronic minimization, atoms move at least.

Paolo Cazzato