[QE-users] Keep the symmetry during a calculation

[Isaiah Moses]

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_'*

I'm grateful for your help.
Isaiah

On Thu, Nov 29, 2018 at 4:07 AM Lorenzo Paulatto <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 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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>
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-- 
Isaiah Abu Moses
Graduate Student
Physics Department
Central Michigan University
United States
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