[QE-users] Minimum lattice parameter calculation for Manganese

[Michael Mehl]

As pointed out by Giuseppe Mattioli, the ground state (A12) of Mn has a bcc
lattice, but not a 1 atom per unit cell structure.  You can find the input
for the (29 atom) A12 structure, here:

http://aflow.org/CrystalDatabase/A_cI58_217_ac2g.html

and for the high temperature, 20 atom beta-Mn phase (A13), here

http://aflow.org/CrystalDatabase/A_cP20_213_cd.html

Go down to the bottom of the page and click on QE Output (badly named),
which will give you the CELL_PARAMETERS and ATOMIC_POSITIONS sections
needed to run pw.x.  These have the experimental positions,

More on the magnetic behavior of alpha-Mn can be found here:
https://doi.org/10.1103/PhysRevB.68.014407

On Sun, Oct 28, 2018 at 1:59 PM, Mashroor Nitol <mashroornitol at gmail.com>
wrote:

> 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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-- 

[image: USNA_Gold_Seal.png]

Michael J. Mehl, Ph.D.

Kinnear Chair in Physics

The United States Naval Academy

Mail Stop 9C

572 Holloway Road

Chauvenet Hall 293

Annapolis MD 21402

(410)293-6685

mmehl at usna.edu

Library of Crystallographic Prototypes <http://aflow.org/CrystalDatabase/>
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