[Pw_forum] Geometry_Optimization

[Alvaro Santos Alves]

Really Giannozi is correct.

Álvaro

Departament of Physics
State University of Feira de Santana - Bahia - Brazil

2015-11-05 18:10 GMT-03:00 Paolo Giannozzi <p.giannozzi at gmail.com>:

> This doesn't make sense either. Here is what I got in a few minutes on a
> 2007 vintage PC with your input
>
> On Thu, Nov 5, 2015 at 9:38 PM, Mofrad, Amir Mehdi (MU-Student) <
> amzf5 at mail.missouri.edu> wrote:
>
>> Thank Alvaro, I did as you told and it's running now. Do you happen to
>> know about parallelization?
>>
>>
>> Amir M. Mofrad
>>
>> University of Missouri
>>
>>
>> ------------------------------
>> *From:* pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on
>> behalf of Alvaro Santos Alves <asa at uefs.br>
>> *Sent:* Thursday, November 5, 2015 2:35 PM
>> *To:* PWSCF Forum
>> *Subject:* Re: [Pw_forum] Geometry_Optimization
>>
>> Hi, Amir.  Change calculation='relax' by  calculation='vc-relax'
>>
>>
>> Álvaro
>>
>> Departament of Physics
>> State University od Feira de Santana - Bahia - Brazil
>>
>> 2015-11-05 15:24 GMT-03:00 Mofrad, Amir Mehdi (MU-Student) <
>> amzf5 at mail.missouri.edu>:
>>
>>> Dear all,
>>>
>>>
>>>
>>> I am trying to get a geometry optimization done on sodalite, however,
>>> when I run it, it seems that it is idle and nothing is happening. I also
>>> used the prompt " *mpirun -np 4 pw.x -inp SOD.geo.in
>>> <http://SOD.geo.in> SOD.geo.out *" to speed it up and again it seems as
>>> if it's being idle.
>>>
>>>
>>>
>>>   By doing this optimization I'm also trying to find the optimal value
>>> of k-points, ecutwfc and etc.I don't know if my input file is correct or
>>> not. Any help would be appreciated.
>>>
>>>
>>>
>>>   Here is my input file:
>>>
>>>
>>> &control
>>>         calculation='relax'
>>>         restart_mode='from_scratch'
>>>         prefix='sod'
>>>         tstress=.false.
>>>         tprnfor=.true.
>>>         pseudo_dir='/global/espresso/pseudo/'
>>>         outdir='./scratch/'
>>>         verbosity='high'
>>>         etot_conv_thr=1e-7
>>>         forc_conv_thr=1e-6
>>>         nstep=5000
>>>         wf_collect=.true.
>>>         max_seconds=84000
>>> /
>>> &system
>>>         ibrav=0
>>>         nat=36
>>>         ntyp=2
>>>         ecutwfc=50
>>> /
>>> &electrons
>>>         diagonalization='david'
>>>         mixing_mode='plain'
>>>         mixing_beta=0.7
>>>         conv_thr=3e-10
>>>         electron_maxstep=999
>>> /
>>> &ions
>>>         trust_radius_ini=0.010
>>>         ion_dynamics='bfgs'
>>> /
>>> &cell
>>>         cell_dynamics='bfgs'
>>>         wmass=0.0001
>>>         press=0
>>>         cell_factor=1.2
>>> /
>>> ATOMIC_SPECIES
>>> Si 28.086 Si.pbe-n-nc.UPF
>>> O 15.9994 O.pbe-nc.UPF
>>>
>>> ATOMIC_POSITIONS bohr
>>>  O 4.223852 10.209245 16.553687
>>>  O 12.694549 1.738548 8.082990
>>>  O 16.194639 10.209245 16.553687
>>>  O 7.723942 1.738548 8.082990
>>>  O 16.194639 10.209245 4.582900
>>>  O 7.723942 1.738548 13.053597
>>>  O 4.223852 10.209245 4.582900
>>>
>>>  O 12.694549 1.738548 13.053597
>>>  O 16.194639 4.223852 10.568293
>>>  O 7.723942 12.694549 19.038991
>>>  O 16.194639 16.194639 10.568293
>>>  O 7.723942 7.723942 2.097596
>>>  O 4.223852 16.194639 10.568293
>>>  O 12.694549 7.723942 2.097596
>>>  O 4.223852 4.223852 10.568293
>>>  O 12.694549 12.694549 2.097596
>>>  O 10.209245 16.194639 4.582900
>>>  O 1.738548 7.723942 13.053597
>>>  O 10.209245 16.194639 16.553687
>>>  O 1.738548 7.723942 8.082990
>>>  O 10.209245 4.223852 16.553687
>>>  O 1.738548 12.694549 8.082990
>>>  O 10.209245 4.223852 4.582900
>>>  O 1.738548 12.694549 13.053597
>>>  Si 5.973897 10.209245 19.038991
>>>  Si 14.444594 1.738548 10.568293
>>>  Si 14.444594 10.209245 2.097596
>>>  Si 5.973897 1.738548 10.568293
>>>  Si 1.738548 5.973897 10.568293
>>>  Si 10.209245 14.444594 19.038991
>>>  Si 1.738548 14.444594 10.568293
>>>  Si 10.209245 5.973897 2.097596
>>>  Si 10.209245 1.738548 6.332945
>>>  Si 1.738548 10.209245 14.803642
>>>  Si 10.209245 1.738548 14.803642
>>>  Si 1.738548 10.209245 6.332945
>>>
>>> K_POINTS automatic
>>> 2 2 2  0 0 0
>>>
>>> CELL_PARAMETERS angstrom
>>> 8.848 0 0
>>> 0 8.848 0
>>> 0 0 8.848
>>>
>>>
>>>
>>> Thank you,
>>>
>>>
>>>
>>>
>>>
>>> Amir M. Mofrad
>>>
>>> University of Missouri
>>>
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>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
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>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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