[QE-users] CP example 08

[KRISHNENDU MUKHERJEE]

Hello,

 I made a modified script to study the positions of 13 copper atoms cluster at 900 K. The initial 13 Cu atoms are cut from a regular FCC crystal.

&CONTROL
calculation = 'cp',
  restart_mode = 'from_scratch',
  nstep  = 10,
  iprint = 5,
  isave  = 5,
  dt    = 125.0d0,
  prefix = 'Cu_cluster',
  pseudo_dir = '/scratch/krishnen/qe-6.4/q-e-qe-6.4/pseudo/',
  outdir='/scratch/krishnen/qe-6.4/q-e-qe-6.4/tempdir/'
  ndr=50
 ndw=51
/
&SYSTEM
 ibrav = 0,
  nat  =13,
  ntyp =1,
  nspin=1,
  ecutwfc = 47.0,
  ecutrho = 376.0,
   nbnd=120,
 input_dft = 'pbe'
  occupations = 'ensemble',
  smearing='cs',
  degauss=0.018,
  nr1b=24,nr2b=24,nr3b=24
/
&ELECTRONS
 orthogonalization = 'Gram-Schmidt',
  startingwfc = 'random',
  ampre = 0.02,
  tcg = .true.,
   passop=0.3,
  maxiter = 250,
 emass_cutoff = 3.0d0,
  conv_thr=1.d-6
  n_inner = 2,
  lambda_cold = 0.03,
  niter_cold_restart = 2,
/
&IONS
 ion_dynamics = 'verlet',
  ion_temperature = 'nose',
fnosep = 4.0d0,
  tempw = 900.D0,
/
ATOMIC_SPECIES
Cu   63.55  Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS angstrom
     35.55000000        0.00000000        0.00000000
      0.00000000       35.55000000        0.00000000
      0.00000000        0.00000000       35.55000000
ATOMIC_POSITIONS angstrom
Cu       15.80000000       17.77500000       13.82500000
Cu       17.77500000       15.80000000       13.82500000
Cu       19.75000000       17.77500000       13.82500000
Cu       17.77500000       19.75000000       13.82500000
Cu       15.80000000       15.80000000       15.80000000
Cu       17.77500000       17.77500000       15.80000000
Cu       15.80000000       17.77500000       17.77500000
Cu       17.77500000       15.80000000       17.77500000
Cu       19.75000000       15.80000000       15.80000000
Cu       19.75000000       17.77500000       17.77500000
Cu       15.80000000       19.75000000       15.80000000
Cu       17.77500000       19.75000000       17.77500000
Cu       19.75000000       19.75000000       15.80000000
---------------------------------------------------------------------------------------
At the step 5 the *.evp file gave the following:

#   nfi    time(ps)        ekinc        T_cell(K)     Tion(K)          etot               enthal               econs               econt          Volume        Pressure(GPa)        EXX               EVDW
      5  1.511803E-02  0.000000E+00  0.000000E+00  2.408190E+02       -797.15162372          0.00000000       -797.13224272       -797.13262893  3.031904E+05      -0.00000

Kindly let me know if the input values for the script are correct? I will once again update the results when all the 10 nsteps are complete. 

Thank you,
Regards,
Krishnendu