[Pw_forum] Distance Constraint relaxation and SIC in QE 3.1.1 (FPMD)

[Diep Quang Vinh]

Dear all,
I am using FPMD and my problems are:

1. I need include the Self-Interaction-Correction (SIC) in the calculation. Actually, I
did it in the version 3.0 and the results are good.
2. Now i want to do some constraint (distance) relaxations (with SIC correction). I
think i should change to version 3.1.1??

Here are my run:


If i use the version 3.1 of QE the code give the the following error:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  module setup  : error #         1
      Stress is not yet implemented with SIC
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

ERROR: 0031-250  task 0: Terminated

It seems to me that the code don't understand the SIC. But if I use the previous version
of QE like 3.0 I meet the following error. In this case the code don't understant the
constrain.


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from init_constraint : error #         1
     constrain type not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

ERROR: 0031-250  task 0: Terminated

Both of them have the same input like the following:


-------------
&CONTROL
  calculation = 'fpmd',
 title = 'resconstructed and ee',
  prefix='RECON-EE-CON'
  ndr = 60,
  ndw = 61,
  restart_mode = 'restart'
  nstep  = 200
  iprint = 20
  isave  = 20
  tstress = .TRUE.,
  tprnfor = .TRUE.,
  dt    = 4.d0
  etot_conv_thr = 1.d-5,
  pseudo_dir= '/sfs/sanfs/home/userictp/ictpcm01/UPF/'
/

&SYSTEM
    ibrav=  14,
     celldm(1) = 16.972000,
    celldm(2) = 1.,
    celldm(3) = 4.9733070,
    celldm(4) = 0.0,
    celldm(5) = 0.0,
    celldm(6) = -0.5,
    nat=  101,
    ntyp= 4,
    nspin = 2,
    ecutwfc =80.0,
    ecfixed = 68.0,
    q2sigma = 8.0,
    nbnd=145,
    nelec=289,
    nelup = 145.d0,
    neldw = 144.d0,
    sic = 'sic_mac',
    sic_epsilon = 1.d0,
    sic_alpha = 1.d0,
    force_pairing = .TRUE.,
    xc_type = 'BLYP',
/

&ELECTRONS
  emass = 200.d0,
  emass_cutoff = 2.5d0,
  orthogonalization = 'ortho',
  ortho_eps = 5.d-8,
  ortho_max = 28,
  electron_dynamics = 'damp'
  electron_damping=0.1d0
  electron_velocities = 'default'
  electron_temperature = 'not_controlled',
/

&IONS
  ion_dynamics = 'sd'
  !on_damping=0.2d0
  ion_velocities='zero'
  ion_positions='default'
  !ion_temperature='nose'
  !fnosep=30.d0
  !tempw=150.d0
   ion_radius(1) = 0.8d0,
  ion_radius(2) = 0.8d0,
  ion_radius(3) = 0.8d0,
  ion_radius(4) = 0.8d0,
  sic_rloc = 1.d0,

/

&CELL
  cell_dynamics = 'none',
/

ATOMIC_SPECIES
Cl  35.4d0 Cl.blyp-mt.UPF
 O  16.0d0 O.blyp-mt.UPF
 C  12.0d0 C.blyp-mt.UPF
 H   1.0d0 H.blyp-mt.UPF

ATOMIC_POSITIONS (bohr)
Cl      2.61430   7.78152 -34.88870  1 1 1 1
Cl      3.35627   4.05314 -31.36570  1 1 1 1
Cl      6.74509   3.51397 -35.12750  1 1 1 1
Cl      7.44480   8.10866 -32.96470  1 1 1 1
C       5.03399   5.90311 -33.57770  1 1 1 1
H      15.45910  -3.29036 -22.36830  1 1 1 1
...................
CONSTRAINTS
1
'distance' 1 5

--------------

If you ommit the these last lines(CONSTRAINTS), The version 3.0 work very well (no error
at all) but not the version 3.1.1.


So it seems to me that the version 3.1.1 don't incoporate the SIC correction ? Am i right?


Thank you very much

Best regards.

Vinh