[QE-users] Minimum lattice parameter calculation for Manganese

[Mashroor Nitol]

Dear Users:

I am new in QE. I want to know for which lattice parameter Manganese will
have minimum potential energy.  For this the following input file is used.
But every time same error message is showing "  convergence is NOT achieved
after 100 iterations: stopping. ". Can anyone help me out ?


!!!!!!!!!!!!!!!!!!!!!!!!!!!        INPUT    !!!!!!!!!!!!!!!!!!!!!

 &control
    calculation='vc-relax'
    prefix='Mn_bcc_8'
    restart_mode='from_scratch'
    wf_collect = .false.
    pseudo_dir = '/home/mash/Desktop/qe/qe-6.3/pseudo'
    outdir= 'Mn_bcc_8/temp'
    tprnfor = .true.
    tstress = .true.
    etot_conv_thr = 1.0E-5  ,
    forc_conv_thr = 1.0D-4 ,
 /
 &system
    ibrav=  3
    A = 8.9125
    nat=  1
    ntyp= 1
    ecutwfc = 37.0
    ecutrho = 250.0
    nbnd = 9
    occupations='smearing'
    smearing='methfessel-paxton'
    degauss=0.005
 /
 &electrons
   conv_thr=1d-7
 /
 &ions
 ion_dynamics = 'bfgs'
 /
 &CELL
 cell_dynamics = 'bfgs'
 cell_dofree = 'all'
 /
ATOMIC_SPECIES
 Mn 54.938044  Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
ATOMIC_POSITIONS {angstrom}
 Mn 0.0 0.0 0.0
K_POINTS automatic
   8 8 8 0 0 0

Thank you

Mash
Mississippi State University

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