[Pw_forum] Geometry_Optimization
Alvaro Santos Alves
asa at uefs.br
Thu Nov 5 22:22:25 CET 2015
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
>>>
>>> _______________________________________________
>>> 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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