Dear Amir M. Mofrad, [ next time please with affiliation ]
Since no qualified expert has answered so far, I give some quick
comments:
- Do you know what you are doing with the variable 'nr1'/'nr2'/'nr3'?
- I found only 107 atoms in your input file, 'nat = 108'
- I would actually find it easier to use 'ibrav = 4' and 'a = 13.6750',
'c = 14.76700'; now you do not give many digits in the second, y
coordinate of the second lattice vector, so a hexagonal cell is maybe not
found; the alternative would be to more digits [13.6750/2*sqrt(3) = ...]
- It is not a good idea to shift the k points laterally away from the
Gamma point, unless there is a good reason (please see either my previous
comments on the Forum or the appendix of my PhD thesis; the latter shows
in practise how the Monkhort-Pack points, if not including the Gamma
point, have a lower symmetry than the hexagonal cell and more k points
need to be generated)
- I do not know if the pseudo potential that you want to use have been
improved in the later versions of PSLibrary; personally I would try to use
the latest versions, if there is no specific reason for employing the
elder ones
- I would also check if you can symmetrise the coordinates; 'pw.x' gives
coordinates that resemble having some "nice numbers" inside. But for
'pw.x' to find symmetries the coordinates have to be very close to being
symmetric, some five digits or so (I know of some other programs where one
can ask the code to symmetrise the coordinates if found to be withing some
given epsilon); symmetries would further reduce the number of k points
that are generated with your input
- ... and I would begin with less k points than the 4x4x4, as your cell
is a bit bigger (lattice vectors ~10 Å) and your base material probably
has a band gap (metallic systems usually require more k points); once you
have the relaxation converging you might shift to more k points
I do not know if these are of any help; Good Luck in any case. :)
Greetings from Montrouge,
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 Fri, 12 Feb 2016, Mofrad, Amir Mehdi (MU-Student) wrote:
Dear all QE experts and developers,
I want to do a geometry optimization on a zeolite but I get the following
error:
task # 0
from sym_rho_init_shell : error # 2
lone vector
Here is my input file in case you need it.
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = './scratch' ,
wfcdir = './scratch' ,
pseudo_dir = '/global/espresso/pseudo' ,
prefix = 'CHA' ,
verbosity = 'high' ,
etot_conv_thr = 1e-5 ,
forc_conv_thr = 1e-4 ,
nstep = 50 ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
nat = 108,
ntyp = 2,
nr1= 32,
nr2=32,
nr3=32,
ecutwfc = 30 ,
ecutrho = 300 ,
/
&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_PARAMETERS angstrom
13.6750 0.000000 0.000000
-6.83750 11.84290 0.000000
-0.00000 -0.00000 14.76700
ATOMIC_SPECIES
Si 28.08600 Si.pbe-n-rrkjus_psl.0.1.UPF
O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
O 11.66477 1.16060 1.81191
O 11.23606 3.67248 2.46166
O 0.00068 2.84822 1.94186
...
Si 1.54596 5.21048 11.39668
K_POINTS automatic
4 4 4 1 1 1
Any help would be thoroughly appreciated.
Best,
Amir M. Mofrad
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