[QE-users] Keep the symmetry during a calculation

[Lorenzo Paulatto]

Hello Isaiah,
The modified code should print quite a few new linessl in the output, with
the new celldm values and the modified cell. If you don't see those, it
means that either you did non change move_ions correctly (send me the file)
or that you did not recompile the code.

Regards

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On Thu, 29 Nov 2018, 04:12 Isaiah Moses <imoses87 at gmail.com wrote:

> 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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> users at lists.quantum-espresso.org
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