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

[Ari P Seitsonen]

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
> 
> 
>