[Pw_forum] Geometry_Optimization
Mofrad, Amir Mehdi (MU-Student)
amzf5 at mail.missouri.edu
Wed Feb 17 23:31:23 CET 2016
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
When I use xcrysden to visualize my structure it looks okay but I don't know what the reason is for the error. I put my input file in case you need to look at:
&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
O -1.76202 3.05191 0.00000
Si 12.12289 2.68123 1.55201
O 6.83750 9.52169 1.81191
O 2.01022 1.16060 1.81191
O -4.82728 10.68229 12.95509
O 4.82727 10.68229 12.95509
O -0.00000 2.32121 12.95509
O 4.82727 5.10824 6.73424
O 6.83750 1.62642 6.73424
O 8.84772 5.10824 6.73424
O 8.84772 2.78703 3.11042
O 4.82727 2.78703 3.11042
O 6.83750 6.26884 3.11042
O -2.01023 9.05587 11.65658
O -0.00000 5.57406 11.65658
O 2.01022 9.05587 11.65658
O 2.01022 6.73466 8.03276
O -2.01023 6.73466 8.03276
O -0.00000 10.21647 8.03276
O 4.87650 7.89448 2.46166
O 4.39993 0.27594 2.46166
O -2.43757 11.56696 12.30534
O 4.39856 8.17041 12.30534
O -1.96100 3.94842 12.30534
O -4.39857 8.17041 12.30534
O 1.96099 3.94842 12.30534
O 2.43757 11.56696 12.30534
O 9.27507 0.27594 2.46166
O 2.43894 3.67248 2.46166
O 8.79849 7.89448 2.46166
O 4.39856 7.62011 7.38399
O -1.96100 11.84211 7.38399
O -2.43757 4.22357 7.38399
O 2.43757 4.22357 7.38399
O -4.39856 7.62011 7.38399
O 1.96099 11.84211 7.38399
O 4.37053 10.41938 1.94186
O -4.37121 10.41820 1.94186
O 2.46629 1.42470 12.82514
O 6.83818 8.99468 12.82514
O 11.20803 1.42352 12.82514
O 6.83818 6.79585 6.86419
O 4.37053 2.52412 6.86419
O 9.30379 2.52293 6.86419
O 9.30379 5.37233 2.98047
O 6.83818 1.09942 2.98047
O 4.37053 5.37115 2.98047
O 0.00068 10.74348 11.78653
O -2.46697 6.47175 11.78653
O 2.46629 6.47056 11.78653
O 2.46629 9.31996 7.90281
O 0.00068 5.04705 7.90281
O -2.46697 9.31878 7.90281
O 5.07548 8.79098 0.00000
O 3.52405 0.00000 0.00000
O -5.07548 8.79098 0.00000
O 1.76202 3.05191 0.00000
O 10.15095 0.00000 0.00000
O 5.07548 6.99955 4.92233
O 5.07548 0.89572 4.92233
O 10.36155 3.94763 4.92233
O 8.59952 0.89572 4.92233
O 8.59952 6.99955 4.92233
O 3.31345 3.94763 4.92233
O -1.76202 10.94718 9.84467
O -1.76202 4.84335 9.84467
O 3.52405 7.89526 9.84467
O 1.76202 4.84335 9.84467
O 1.76202 10.94718 9.84467
O -3.52405 7.89526 9.84467
Si 5.29154 9.15811 1.55201
Si 3.09807 0.00355 1.55201
Si -3.73943 11.83934 13.21499
Si 5.28539 9.16166 13.21499
Si -1.54596 2.68478 13.21499
Si -5.28539 9.16166 13.21499
Si 1.54596 2.68478 13.21499
Si 3.73943 11.83934 13.21499
Si 10.57693 0.00355 1.55201
Si 1.55211 2.68123 1.55201
Si 8.38346 9.15811 1.55201
Si 5.28539 6.62886 6.47435
Si 5.29154 1.26285 6.47435
Si 9.93557 3.95118 6.47435
Si 9.93557 3.94408 3.37032
Si 5.28539 1.26640 3.37032
Si 5.29154 6.63242 3.37032
Si 8.38961 1.26640 3.37032
Si 8.38346 6.63242 3.37032
Si 3.73943 3.94408 3.37032
Si 3.73943 3.95118 6.47435
Si 8.38961 6.62886 6.47435
Si 8.38346 1.26285 6.47435
Si -1.55211 10.57650 11.39668
Si -1.54596 5.21048 11.39668
Si 3.09807 7.89882 11.39668
Si 3.09807 7.89171 8.29265
Si -1.55211 5.21403 8.29265
Si -1.54596 10.58005 8.29265
Si 1.55211 5.21403 8.29265
Si 1.54596 10.58005 8.29265
Si -3.09807 7.89171 8.29265
Si -3.09807 7.89882 11.39668
Si 1.55211 10.57650 11.39668
Si 1.54596 5.21048 11.39668
K_POINTS automatic
4 4 4 1 1 1
Any help would be thoroughly appreciated.
Amir M. Mofrad
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160217/a4226ea7/attachment.html>
More information about the users
mailing list