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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