[QE-users] Keep the symmetry during a calculation

[Lorenzo Paulatto]

 > 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