Thank you Ari for your reply. Yes you were right about the number of atoms. It
should be 72. I figured that out too right after I sent out the email. However,
I wanted to ask about what you said at the end of your reply. So do you think 3
2 2 or even 4 2 2 would be good enough to do the optimization? Also, would you
please clarify a bit on the LDA part you mentioned?
Best,
Amir M. Mofrad
Graduate Research Assistant
Chemical Engineering Department
University of Missouri
________________________________________
From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of Ari
P Seitsonen <ari.p.seitso...@iki.fi>
Sent: Monday, May 23, 2016 7:18:16 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] vc-relax doesn't seem to converged.
Dear Amir,
Did you check your geometry, for example visually (XCrysDen, VESTA,
...)? To me it looks as if there are some Si atoms missing in the
structure, and thus there are dangling bonds on oxygens. Was this your
purpose?
In principle you can later change your k point sampling in the direction
corresponding to the long axis of the unit cells. LDA, hmm, well if you
want. :)
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 19 May 2016, Mofrad, Amir Mehdi (MU-Student) wrote:
>
> Dear all QE users and developers,
>
>
> So far I have been doing scf calculations on one unit cell of a specific type
> of zeolite (which is called SOD) and I have been
> getting some good results. However, recently I wanted to extend my
> calculations on more than one unit cell (2x1x1 for
> instance). The problem is when I do vc-relax it does not optimize the cell
> nor the internal coordinates of atoms. I put my
> input file in case you might need to take a look at. Any help would be
> thoroughly appreciated.
>
>
> &CONTROL
> calculation = 'vc-relax' ,
> restart_mode = 'from_scratch' ,
> wf_collect = .true. ,
> outdir = './scratch' ,
> wfcdir = './scratch' ,
> pseudo_dir = '/global/espresso/pseudo' ,
> prefix = 'SOD' ,
> verbosity = 'high' ,
> etot_conv_thr = 1e-5 ,
> forc_conv_thr = 1e-4 ,
> nstep = 50 ,
> tstress = .true. ,
> tprnfor = .true. ,
>
> /
>
> &SYSTEM
> ibrav = 0,
> nat = 70,
> ntyp = 2,
> ecutwfc = 31 ,
> ecutrho = 310 ,
>
>
> /
> &ELECTRONS
> electron_maxstep = 100,
> conv_thr = 3e-8 ,
> mixing_mode = 'plain' ,
> mixing_beta = 0.7 ,
> diagonalization = 'david' ,
> /
> &IONS
> ion_dynamics = 'bfgs' ,
> trust_radius_ini = 0.5 ,
> /
> &CELL
> cell_dynamics='bfgs',
> cell_factor=5,
> /
>
> CELL_PARAMETERS angstrom
> 18.0000 0.00000 0.00000
> 0.00000 9.00000 0.00000
> 0.00000 0.00000 9.00000
> ATOMIC_SPECIES
> Si 28.08600 Si.pz-n-rrkjus_psl.0.1.UPF
> O 15.99940 O.pz-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS angstrom
> O 1.31516 4.48250 7.64983
> Si 2.24125 4.48250 0.00000
> O 4.48250 1.31517 7.64983
> O 7.64983 4.48250 7.64983
> O 4.48250 7.64983 7.64983
> O 1.31517 4.48250 1.31517
> O 4.48250 1.31517 1.31517
> O 7.64983 4.48250 1.31517
> O 4.48250 7.64983 1.31517
> O 7.64983 1.31517 4.48250
> O 7.64983 7.64983 4.48250
> O 1.31516 7.64983 4.48250
> O 1.31517 1.31517 4.48250
> O 5.79767 -0.00000 3.16733
> O -0.00000 5.79767 3.16733
> O 3.16733 -0.00000 3.16733
> O -0.00000 3.16733 3.16733
> O 5.79767 -0.00000 5.79767
> O -0.00000 5.79767 5.79767
> O 3.16733 -0.00000 5.79767
> O -0.00000 3.16733 5.79767
> O 3.16733 5.79767 0.00000
> O 3.16733 3.16733 0.00000
> O 5.79767 3.16733 0.00000
> O 5.79767 5.79767 0.00000
> Si 4.48250 2.24125 0.00000
> Si 6.72375 4.48250 0.00000
> Si 4.48250 6.72375 0.00000
> Si -0.00000 2.24125 4.48250
> Si 6.72375 -0.00000 4.48250
> Si -0.00000 6.72375 4.48250
> Si 2.24125 -0.00000 4.48250
> Si 4.48250 -0.00000 2.24125
> Si -0.00000 4.48250 2.24125
> O 10.28017 4.48250 7.64983
> Si 11.20625 4.48250 0.00000
> O 13.44750 1.31517 7.64983
> O 16.61483 4.48250 7.64983
> O 13.44750 7.64983 7.64983
> O 10.28017 4.48250 1.31517
> O 13.44750 1.31517 1.31517
> O 16.61483 4.48250 1.31517
> O 13.44750 7.64983 1.31517
> O 16.61483 1.31517 4.48250
> O 16.61483 7.64983 4.48250
> O 10.28017 7.64983 4.48250
> O 10.28017 1.31517 4.48250
> O 14.76267 -0.00000 3.16733
> O 8.96500 5.79767 3.16733
> O 12.13233 -0.00000 3.16733
> O 8.96500 3.16733 3.16733
> O 14.76267 -0.00000 5.79767
> O 8.96500 5.79767 5.79767
> O 12.13233 -0.00000 5.79767
> O 8.96500 3.16733 5.79767
> O 12.13233 5.79767 0.00000
> O 12.13233 3.16733 0.00000
> O 14.76267 3.16733 0.00000
> O 14.76267 5.79767 0.00000
> Si 13.44750 2.24125 0.00000
> Si 15.68875 4.48250 0.00000
> Si 13.44750 6.72375 0.00000
> Si 8.96500 2.24125 4.48250
> Si 15.68875 -0.00000 4.48250
> Si 8.96500 6.72375 4.48250
> Si 11.20625 -0.00000 4.48250
> Si 13.44750 -0.00000 6.72375
> Si 8.96500 4.48250 6.72375
> Si 13.44750 -0.00000 2.24125
> Si 8.96500 4.48250 2.24125
>
> K_POINTS automatic
> 2 2 2 1 1 1
>
> Best,
>
>
> Amir M. Mofrad
>
> University of Missouri
>
>
>
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