[Pw_forum] vc-relax doesn't seem to converged.

Mofrad, Amir Mehdi (MU-Student) amzf5 at mail.missouri.edu
Mon May 23 18:29:21 CEST 2016


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-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Ari P Seitsonen <Ari.P.Seitsonen at 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.Seitsonen at 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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