[Pw_forum] Geometry_Optimization
Giovanni Cantele
giovanni.cantele at spin.cnr.it
Thu Feb 18 10:22:07 CET 2016
Dear Amir,
it should be an error associated to symmetries, even though I cannot figure out where it comes from! However, if you want just to have the job running, adding nosym=.true. to the SYSTEM name list fixes the problem, because in that case symmetries are not used and so this strange symmetrisation issue is not found.
Giovanni
> On 17 Feb 2016, at 23:31, Mofrad, Amir Mehdi (MU-Student) <amzf5 at mail.missouri.edu> 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
> 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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--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
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