Hi Everyone,
I'm trying to determine a lattice parameter in a study and I'm running a
vc-relax calculation.
It's just a 4-atom bulk ferromagnetic nickel system yet my calculation
has been running for over 5hrs already on a 16 core resource.
It's presently on ' iteration #*** '
Is there anything wrong with the setup of the job?
Shouldn’t the job have completed by now?
Could you please peruse and vet my input file for any possibles reasons
why it's so if it shouldn’t be?
What could be affecting the convergence?
Thank you
Kind Regards,
Elliot
--
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: elliotsmen...@gmail.com
elliotsmen...@hotmail.com
&CONTROL
title = 'Bulk-Nickel',
calculation = 'vc-relax',
restart_mode = 'from_scratch',
wf_collect = .true.,
outdir = './temp',
wfcdir = './wftemp',
pseudo_dir = '/home/mmc14/pseudo',
prefix = 'Ni-bulk-pbe',
etot_conv_thr = 1.0D-7,
forc_conv_thr = 1.0D-6,
nstep = 100 ,
tstress = .true.,
tprnfor = .true.,
dipfield = .true.,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.889725989,
nat = 1,
ntyp = 1,
nbnd = 24,
ecutwfc = 40.0
ecutrho = 320.0,
nosym = .true.,
occupations ='smearing',
smearing ='fermi-dirac',
degauss =0.003,
nspin = 2,
starting_magnetization(1)=0.5,
/
&ELECTRONS
electron_maxstep = 1000000,
conv_thr = 1.0D-8,
mixing_beta = 0.2
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Ni1 58.6934 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {alat}
Ni1 1.7691699470 1.7691699470 0.0000000000
Ni1 0.0000000000 0.0000000000 0.0000000000
Ni1 1.7691699470 0.0000000000 1.7691699470
Ni1 0.0000000000 1.7691699470 1.7691699470
K_POINTS automatic
7 7 7 0 0 0
CELL_PARAMETERS {cubic}
3.5383398940 0.0000000000 0.0000000000
0.0000000000 3.5383398940 0.0000000000
0.0000000000 0.0000000000 3.5383398940
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