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 <mashroorni...@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 > > ________________ > > > > > > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- [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 mm...@usna.edu Library of Crystallographic Prototypes <http://aflow.org/CrystalDatabase/>
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