[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
> >             _______________________________________________
> >             users mailing list
> >             users at lists.quantum-espresso.org
> >             <mailto: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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> >
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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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