Input File Description

Atomic mass [amu] of each atomic type.
If not specified, masses are read from data file
         

 Scratch directory.
         

Prepended to input/output filenames;  must be the same
used in the calculation of unperturbed system.
         

Maximum number of iterations in a scf step.
         

 Threshold for selfconsistency.
         

Mixing factor (for each iteration) for updating the scf potential:

vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)
         

 Number of iterations used in potential mixing.
         

0 = short output
1 = verbose output
         

 Reduce I/O to the strict minimum.
         

 Maximum allowed run time before the job stops smoothly.
         

 File where the dynamical matrix is written.
         

 File where the charge density responses are written.
         

File where the the potential variation is written
(for later use in electron-phonon calculation).
         

If .true. in a q=0 calculation for a non metal the
macroscopic dielectric constant of the system is
computed. Do not set epsil to .true. if you have a
metallic system or q/=0: the code will complain and stop
         

If .true. the dielectric constant is calculated at the
RPA level with DV_xc=0.
         

If .true. the dielectric constant is calculated without
local fields, i.e. by setting DV_H=0 and DV_xc=0.
         

if .true. the phonons are computed
if trans .and. epsil effective charges are calculated
         

if .true. calculate nonresonant Raman coefficients
using second-order response as in:
M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003)
         

 if .true. restart from an interrupted run
         

if .true. electron-phonon lambda coeffs are computed

For metals only, requires gaussian smearing.

If elph .and. trans, the lambdas are calculated in the same
run, using the same k-point grid for phonons and lambdas
If elph.and..not.trans, the lambdas are calculated using
previously saved DeltaVscf in fildvscf, previously saved
dynamical matrix, and the present punch file. This allows
the use of a different (larger) k-point grid.
         

if .true. in a q=0 calculation for a non metal the
effective charges are computed from the phonon
density responses. Note that if trans.and.epsil
effective charges are calculated using a different
algorithm. The results should be the same within
numerical noise.
         

if true calculate electro-optic tensor
         

if .true. calculate dynamic polarizabilities
( experimantal stage, see example33 for calculation
  of methane )
         

 If .TRUE. the run makes first a nscf calculation.
         

If .TRUE. the run calculates phonons for a grid of
q-points specified by nq1, nq2, nq3  - for direct
calculation of the entire phonon dispersion.
The pw.x data file should not be produced using
"calculation='phonon'" in this case.
         

Choose the subset of irreducible representations (irreps)
for which the linear response calculation is performed:
"nrapp" irreps, specified in input (see below) are used.

IMPORTANT:
   * nrapp must be <= 3*nat
   * do not specify "nat_todo" together with "nrapp"
         

Perform calculations only up to the first "maxirr" irreps.

IMPORTANT:
   * maxirr must be <= 3*nat
   * do not specify "nat_todo" or "nrapp" together with "maxirr"
         

Choose the subset of atoms to be used in the linear response
calculation: "nat_todo" atoms, specified in input (see below)
are displaced.

IMPORTANT:
    * nat_todo <= nat
    * do not specify "nrapp" together with "nat_todo"