[Pw_forum] Geometry_Optimization

[Paolo Giannozzi]

This doesn't make sense. If it works with 'vc-relax', it works for 'relax'
as well

On Thu, Nov 5, 2015 at 9:35 PM, Alvaro Santos Alves <asa at uefs.br> wrote:

> 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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>>
>
>
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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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