[Pw_forum] CP simulation with ensemble-dft algorithm

[Changru Ma]

Dear Pascal,

If you set ion_velocities = 'random' then the internal variable tcap will be true. And if ion_temperature = 'nose', the internal variable tnosep is true. These two logic variables can't be both true since the code rejects (CPV/cplib.f90 line 441).

HTH,
Changru

On 16 Jun, 2011, at 20:53, pascal boulet wrote:

> 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
> 
> 
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---
Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 375 8713 (Elettra)
      +39 040 378 7870 (SISSA)
http://www.sissa.it/~crma
---