[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
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