[Pw_forum] VC-Relax taking too long on a 4-atom system

[Elliot Menkah]

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: elliotsmenkah at gmail.com
           elliotsmenkah at hotmail.com


-------------- next part --------------
&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