[Pw_forum] Regarding ph.x

[Manu Hegde]

HI Bahadir,
Thanks for your suggestion. But it did not really work.

Regards,
Manu

University of Waterloo

On Wed, Jun 8, 2016 at 4:52 PM, Bahadır SALMANKURT <bsalmankurt at gmail.com>
wrote:

> Dear Manu,
>
> Increasing ecut may be useful. Also conv_thr is high, reduce it to 1D-10
> which is good for phonon calculation. For &inputph, add the following;
>
> *alpha_mix(1) = 0.3 *
>
> I always use alpha_mix(1) as 0.3 or 0.5 when I have converge problem. Default
> value is 0.7.
>
> Bests
>
>
>
> 2016-06-08 23:23 GMT+03:00 Manu Hegde <mhegde at uwaterloo.ca>:
>
>> Hello All,
>>
>> I was trying to calculate phonon dispersion in PbTIO3, my SCF
>> calculations went well, but I am struggling with ph.x. It is taking long
>> time to converge. Any suggestions to  improve the input and make it faster?.
>>
>>  Both SCF and Phonon input are below, please have a look.
>>
>>
>> &CONTROL
>>                  calculation = 'scf' ,
>>                 restart_mode = 'from_scratch' ,
>>                       outdir = '/home/user/espresso-5.3.0/PBTIO/' ,
>>                   pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,
>>                       prefix = 'perov',
>>                           tstress = .true.,
>>                          tprnfor = .true.,
>>                        verbosity = 'high',
>>  /
>>  &SYSTEM
>>
>>                            A = 3.97,
>>                        space_group = 221,
>>                          nat = 3,
>>                         ntyp = 3,
>>                      ecutwfc = 30.0 ,
>>
>>  /
>>  &ELECTRONS
>>                     conv_thr = 1D-6,
>>                    mixing_beta=0.3
>>  /
>> ATOMIC_SPECIES
>>    Pb  207.20000  Pb.pz-d-van.UPF
>>    Ti   47.86700  Ti.pz-sp-van_ak.UPF
>>     O   15.99940  O.pz-van_ak.UPF
>> ATOMIC_POSITIONS crystal_sg
>>    Pb  1a
>>    Ti  1b  0.5
>>     O  0.5 0.5 0.0
>> K_POINTS automatic
>>   8 8 8   0 0 0
>>
>>
>> Phonon input
>>
>>
>> phonons of PbTio at grid
>> &inputph
>>         prefix = 'perov'
>>
>>         ldisp = .true.,
>>         fildyn = 'pbtio.dyn',
>>         amass(1) = 207.2,
>>         amass(2) = 47.867,
>>         amass(3) = 15.9994
>>         outdir = '/home/user/espresso-5.3.0/PBTIO/'
>>         nq1 = 4,
>>         nq2 = 4,
>>         nq3 = 4,
>>         tr2_ph = 1.0d-12,
>> /
>>
>>
>>
>> Thanks and Regards,
>> Manu
>> University of Waterloo
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
>
> Bahadır SALMANKURT
> Ph.D. Candidate
> Department of Physics, Sakarya University, TURKEY
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160610/4644e5fd/attachment.html>