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
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