[Pw_forum] CP simulation with ensemble-dft algorithm

[pascal boulet]

Dear all,

It seems that my first post was completely unreadable (html). Sorry for
that. Here is the content.

I am trying to run a CP simulation (cp.x) of a molecule in contact with
a small metallic cluster of atoms.


First here is the input file of my test job:

&CONTROL
  title         = 'MD',
  calculation   = 'cp',
  dt            = 20.d0,
  isave         = 5,
  nstep         = 10,
  etot_conv_thr = 5.d-7,
  prefix        = 'test',
  pseudo_dir    = '/opt/espresso-4.3.1/pseudo',
  restart_mode  = 'from_scratch',
  verbosity     = 'high',
  iprint        = 1
/
&SYSTEM
  ibrav       = 0,
  celldm(1)   = 34.015084,
  nat         = 4,
  ntyp        = 2,
  ecutwfc     = 25.,
  ecutrho     = 200.,
  occupations = 'ensemble',
  smearing    = 'fd',
  degauss     = 0.02,
  input_dft   = 'PBE',
  nbnd        = 30,
  assume_isolated = 'makov-payne'
/
&ELECTRONS
  conv_thr    = 5.d-7,
  mixing_beta = 0.4d0,
  startingwfc = 'random',
  tcg         = .TRUE.,
  electron_velocities = 'zero',
  electron_temperature = 'nose',
  fnosee      = 300.,
  ekincw      = 0.001,
  orthogonalization = 'Gram-Schmidt'
/
&IONS
  ion_dynamics    = 'verlet',
  ion_temperature = 'nose',
  ion_velocities  = 'random',
  remove_rigid_rot = .TRUE.,
  tempw           = 623.d0,
  ndega           = -6,
  nhpcl           = 1,
  fnosep          = 24.,
/
ATOMIC_SPECIES
Ag  107.8682   Ag.pbe-d-rrkjus.UPF
N    14.0067    N.pbe-rrkjus.UPF

ATOMIC_POSITIONS angstrom
Ag       6.467294548  12.585619859  10.268802850
Ag       6.293658753  10.453834050  12.214668134
N        4.165456080  10.433924294   8.842653616
N        3.807795851  10.451920023   9.956290174

CELL_PARAMETERS {cubic}
1.  0.  0.
0.  1.  0.
0.  0.  1.



If I run the above input file, I get the following error message:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  ions_print_info : error #         1
      tcap and tnosep both true
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

What is the meaning of the variables tcap and tnosep?

It seems they are not adjustable variables through the input file since
they are not referenced in the manual. Indeed, if I set tcap=.false. in
the input file I get the following:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  read_namelists  : error #        19
      reading namelist ions
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

So, is there any contradiction in my input file?


Thank you for your help

Best regards
Pascal