[QE-users] Keep the symmetry during a calculation
Isaiah Moses
imoses87 at gmail.com
Mon Dec 3 15:01:08 CET 2018
Thanks so much Dr Lorenzo.
The code is working fine with my ibrav conserved.
I appreciate your time and effort.
Kind regards,
Isaiah
On Thu, Nov 29, 2018 at 2:00 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:
> > Okay, thanks for your mail.
> > I tried to check and recompile again and getting this error message:
> > *move_ions.f90:127: undefined reference to `remake_cell_'*
>
> Why don't you just take the entire code modified by me and use that
> instead? Just grab it with the command
> git clone https://gitlab.com/paulatz/q-e.git qe-lp
> which will take the code an put it in directory qe-lp, than just move
> into it, and ./configure && make as usual.
>
>
>
> On 11/29/18 3:30 PM, Isaiah Moses wrote:
> > *
> > *
> > I'm grateful for your help.
> > Isaiah
> >
> > On Thu, Nov 29, 2018 at 4:07 AM Lorenzo Paulatto <paulatz at gmail.com
> > <mailto:paulatz at gmail.com>> wrote:
> >
> > 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
> > <mailto: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 <mailto: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
> > _______________________________________________
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> >
> >
> >
> > --
> > Isaiah Abu Moses
> > Graduate Student
> > Physics Department
> > Central Michigan University
> > Mt. Pleasant, MI 48859
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> >
> > --
> > Isaiah Abu Moses
> > Graduate Student
> > Physics Department
> > Central Michigan University
> > United States
> >
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> >
>
> --
> Lorenzo Paulatto - Paris
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--
Isaiah Abu Moses
Graduate Student
Physics Department
Central Michigan University
United States
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