Your struct file says it has 48 symmetry operations, but in fact only has 8. Something went wrong, probably you answered a question wrong or started with a bad file.
--- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Thu, Oct 31, 2019, 20:51 Eesha Andharia <esand...@email.uark.edu> wrote: > Dear Developers, > I have always been able to successfully do the initialization step. > However, I get the following error message while doing initialization and > it stops working. > *How should I proceed?* > > > > > > > > > > > > > * next is symmetry> symmetry (20:44:26) forrtl: severe (24): > end-of-file during read, unit 20, file > /scrfs/storage/esandhar/home/Wein2k/new/Si/Si.structImage PC > Routine Line Sourcelibifcoremt.so.5 > 00007F0ED388C572 for__io_return Unknown Unknownlibifcoremt.so.5 > 00007F0ED38CC27D for_read_seq_fmt Unknown Unknownsymmetry > 000000000042FA84 latsym_.A 67 latsym.fsymmetry > 000000000040ADDE MAIN__.A 51 symmetry.fsymmetry > 000000000040119E Unknown Unknown Unknownlibc-2.12.so > <https://urldefense.proofpoint.com/v2/url?u=http-3A__libc-2D2.12.so&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=iXrzasaxA82Y3OByeV7FIoEy5vktJ8QdL4R_cel-CQs&s=ySSNT-eC_KOfizJkU2b9VQLVwM0tNdkQNuB2tn2rp8E&e=> > 00007F0ED1BB1D20 __libc_start_main Unknown Unknownsymmetry > 00000000004010A9 Unknown Unknown Unknown0.006u 0.010s > 0:00.02 50.0% 0+0k 0+8io 0pf+0werror: command > /scrfs/apps/WIEN2k/19.2el6/19.2/symmetry symmetry.def failed \n stop > error \n* > > Also, here is my Si.struct file: > Si > F LATTICE,NONEQUIV.ATOMS: 1 > MODE OF CALC=RELA unit=ang > 10.26000 10.26000 10.26000 90.00000 90.00000 90.00000 > ATOM 1: X=0.12500000 Y=0.12500000 Z=0.12500000 > MULT= 2 ISPLIT= 2 > 1: X=0.87500000 Y=0.87500000 Z=0.87500000 > Si1 NPT= 781 R0=0.00010000 RMT= 2.1000 Z: 14.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 48 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 1 > -1 0 0 0.75000000 > 0-1 0 0.25000000 > 0 0 1 0.50000000 > 2 > -1 0 0 0.25000000 > 0 1 0 0.50000000 > 0 0-1 0.75000000 > 3 > 1 0 0 0.50000000 > 0-1 0 0.75000000 > 0 0-1 0.25000000 > 4 > 0 0 1 0.00000000 > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 5 > 0 0 1 0.50000000 > -1 0 0 0.75000000 > 0-1 0 0.25000000 > 6 > 0 0-1 0.75000000 > -1 0 0 0.25000000 > 0 1 0 0.50000000 > 7 > 0 0-1 0.25000000 > 1 0 0 0.50000000 > 0-1 0 0.75000000 > > Awaiting your reply. > > Regards, > Eesha > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=iXrzasaxA82Y3OByeV7FIoEy5vktJ8QdL4R_cel-CQs&s=XuPy8PGXJnZQ6DdTkFBa35I1hbLGbsg0VbgtNwtNbn0&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=iXrzasaxA82Y3OByeV7FIoEy5vktJ8QdL4R_cel-CQs&s=CoLuI-vZtP2T3wxDj-4i8ZYvvyfJW_PV16RlOsA_adg&e= >
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