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 <[email protected]>
To: Quantum ESPRESSO users Forum <[email protected]>
Subject: [QE-users] R: CP example 08
Message-ID:
<am6pr0702mb37685020362cdbe697498530af...@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 <[email protected]> per conto di KRISHNENDU
MUKHERJEE <[email protected]>
Inviato: venerd? 12 agosto 2022 09:50
A: [email protected] <[email protected]>
Oggetto: [QE-users] CP example 08
Dear Expert,
In the CP package in example 08, why there are no k-points given?
Regards,
Krishnendu
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