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 / [email protected] / 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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