[QE-users] CP example 08

[KRISHNENDU MUKHERJEE]

Hello,

 I made the following script to see the evolution of a 43 copper atoms cluster at 900 K.

&CONTROL
  calculation = 'cp',
  restart_mode = 'from_scratch',
  verbosity     = 'high',
  nstep  = 50000,
  iprint = 10,
  isave  = 1000,
  tstress = .TRUE.,
  tprnfor = .TRUE.,
  dt    = 20.0d0,
  prefix = 'Si_dimer',
  pseudo_dir = '/home/krishnendu/backupable/qe/q-e-qe-6.5/pseudo/',
  outdir='/home/krishnendu/backupable/qe/q-e-qe-6.5/tempdir/'

/

&SYSTEM
  ibrav = 0,
    
!  nbnd=10,
  
  nat  =43,
  ntyp =1,
  ecutwfc = 47.0,
  ecutrho = 376.0,
  nr1b=20,nr2b=20,nr3b=20
  occupations = 'ensemble',
  smearing='fd',
  degauss=0.025,
  nspin=1,
/

&ELECTRONS
  emass = 300.d0,
  emass_cutoff = 2.5d0,
  orthogonalization = 'Gram-Schmidt',
  startingwfc = 'random',
  ampre = 0.02,
  n_inner = 8,
  tcg = .true.,
  passop=0.3,
  maxiter = 250,
  conv_thr=1.d-6
/

&IONS
  ion_dynamics = 'verlet',
  ion_velocities= 'random',
!  ion_temperature = 'nose',
  tempw = 900.D0,
!  tolp = 100.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       13.82500000       13.82500000
Cu       19.75000000       13.82500000       13.82500000
Cu       13.82500000       15.80000000       13.82500000
Cu       15.80000000       15.80000000       11.85000000
Cu       17.77500000       17.77500000       11.85000000
Cu       15.80000000       17.77500000       13.82500000
Cu       17.77500000       15.80000000       13.82500000
Cu       19.75000000       15.80000000       11.85000000
Cu       19.75000000       17.77500000       13.82500000
Cu       21.72500000       15.80000000       13.82500000
Cu       13.82500000       19.75000000       13.82500000
Cu       15.80000000       19.75000000       11.85000000
Cu       15.80000000       21.72500000       13.82500000
Cu       17.77500000       19.75000000       13.82500000
Cu       19.75000000       19.75000000       11.85000000
Cu       19.75000000       21.72500000       13.82500000
Cu       21.72500000       19.75000000       13.82500000
Cu       17.77500000       13.82500000       15.80000000
Cu       15.80000000       13.82500000       17.77500000
Cu       19.75000000       13.82500000       17.77500000
Cu       13.82500000       17.77500000       15.80000000
Cu       13.82500000       15.80000000       17.77500000
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       21.72500000       17.77500000       15.80000000
Cu       19.75000000       17.77500000       17.77500000
Cu       21.72500000       15.80000000       17.77500000
Cu       13.82500000       19.75000000       17.77500000
Cu       15.80000000       19.75000000       15.80000000
Cu       17.77500000       21.72500000       15.80000000
Cu       15.80000000       21.72500000       17.77500000
Cu       17.77500000       19.75000000       17.77500000
Cu       19.75000000       19.75000000       15.80000000
Cu       19.75000000       21.72500000       17.77500000
Cu       21.72500000       19.75000000       17.77500000
Cu       15.80000000       15.80000000       19.75000000
Cu       17.77500000       17.77500000       19.75000000
Cu       19.75000000       15.80000000       19.75000000
Cu       15.80000000       19.75000000       19.75000000
Cu       19.75000000       19.75000000       19.75000000
------------

I got the following error:

YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions

Kindly suggest.

Thank you Pietro for replying my earlier question.

Regards,
Krishnendu

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

Message: 15
Date: Fri, 12 Aug 2022 08:34:53 +0000
From: Pietro Davide Delugas <pdelugas at sissa.it>
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: [QE-users] R: CP example 08
Message-ID:
	<AM6PR0702MB37685020362CDBE697498530AF679 at AM6PR0702MB3768.eurprd07.prod.outlook.com>
	
Content-Type: text/plain; charset="utf-8"

Hello,
CP works using orbitals computed at the zone center of your supercell's reciprocal lattice, so no need to specify k-points.
It's like when using pw you specify

K_POINTS gamma

?best regards - Pietro
________________________________
Da: users <users-bounces at lists.quantum-espresso.org> per conto di KRISHNENDU MUKHERJEE <krishnendu at nmlindia.org>
Inviato: venerd? 12 agosto 2022 09:50
A: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Oggetto: [QE-users] CP example 08


Dear Expert,

 In the CP package in example 08, why there are no k-points given?

Regards,
Krishnendu