[QE-users] Keep the symmetry during a calculation

[Isaiah Moses]

Hi,

With the two-line patch applied to move_ions.f90, there seems not to be a
difference from the result obtained without the change.

 Here is my input:

&CONTROL
  calculation='vc-relax',
  outdir='temp',
  prefix='LiT1a',
  pseudo_dir='/home/imoses/pseudo/',
  verbosity='low',
  nstep = 200000
/
&system                     ! // aflow
 ibrav=7,                   ! // free
 nat=16,                    ! // a.atoms.size()
 ntyp=3                     ! // a.num_each_type.size()
 A = 6.1
 !B = 6.1
 C = 6.1
  ecutwfc=150,
  occupations='smearing',
  smearing='mv',
  degauss=0.005d0,
/
&ELECTRONS
  conv_thr=1d-6,
  mixing_beta=0.4d0,
/
&ions
/
&cell
    press_conv_thr  = 0.5D0
    press           = 0.D0
    cell_dynamics   = 'bfgs'
    cell_factor = 8
   /
ATOMIC_SPECIES
  Li 6.9400d0 Li.pbe-mt_fhi.UPF
  Ti 47.867d0 Ti.pbe-mt_fhi.UPF
  O  15.999d0 O.pbe-mt_fhi.UPF


OUTPUT
the vc-relaxed geometry:

 CELL_PARAMETERS (alat= 11.52732941)
   0.545360366  -0.680208816   0.546138738
   0.545925798   0.680865775   0.545533600
  -0.482432298  -0.680038442   0.482482441

ATOMIC_POSITIONS (crystal)
Li       0.375000000   0.625000000   0.250000000
Li       0.375000000   0.125000000   0.750000000
Li       0.875000000   0.625000000   0.250000000
Li       0.375000000   0.625000000   0.750000000
O        0.642247701   0.416895441   0.762212185
O        0.654820798   0.904654395   0.261942964
O        0.654540137   0.904803229   0.737880733
O        0.167126429   0.892250195   0.237885306
O        0.095179202   0.345345605   0.238057036
O        0.107752299   0.833104559   0.737787815
O        0.095459863   0.345196771   0.762119267
O        0.582873571   0.357749805   0.262114694
Ti       0.875000000   0.125000000   0.250000000
Ti       0.875000000   0.625000000   0.750000000
Ti       0.375000000   0.125000000   0.250000000
Ti       0.875000000   0.125000000   0.750000000
End final coordinates


Thanks for the help,
Isaiah

On Mon, Nov 26, 2018 at 4:06 AM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> > But I'm not sure *PW/tools/cell2ibrav.f90*
> > I tried to recompile with and without adding *PW/tools/cell2ibrav.f90*
>
> Hello,
> do not include that file at all, it's an external tool that's not used
> here. Just apply the two-line patch to move_ions.f90
>
> cheers
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>


-- 
Isaiah Abu Moses
Graduate Student
Physics Department
Central Michigan University
Mt. Pleasant, MI 48859
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