<div dir="auto">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.<br><br><div data-smartmail="gmail_signature">---<br>Prof Laurence Marks<br>"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Oct 31, 2019, 20:51 Eesha Andharia <<a href="mailto:esandhar@email.uark.edu">esandhar@email.uark.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Developers,<br><div>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.</div><div><i>How should I proceed?</i></div><div><i> next is symmetry<br>>   symmetry    (20:44:26) forrtl: severe (24): end-of-file during read, unit 20, file /scrfs/storage/esandhar/home/Wein2k/new/Si/Si.struct<br>Image              PC                Routine            Line        Source<br>libifcoremt.so.5   00007F0ED388C572  for__io_return        Unknown  Unknown<br>libifcoremt.so.5   00007F0ED38CC27D  for_read_seq_fmt      Unknown  Unknown<br>symmetry           000000000042FA84  latsym_.A                  67  latsym.f<br>symmetry           000000000040ADDE  MAIN__.A                   51  symmetry.f<br>symmetry           000000000040119E  Unknown               Unknown  Unknown<br><a href="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=" target="_blank" rel="noreferrer">libc-2.12.so</a>       00007F0ED1BB1D20  __libc_start_main     Unknown  Unknown<br>symmetry           00000000004010A9  Unknown               Unknown  Unknown<br>0.006u 0.010s 0:00.02 50.0%     0+0k 0+8io 0pf+0w<br>error: command   /scrfs/apps/WIEN2k/19.2el6/19.2/symmetry symmetry.def   failed<br> \n stop error \n</i><br></div><div><br></div><div>Also, here is my Si.struct file:</div><div>Si<br>F   LATTICE,NONEQUIV.ATOMS:  1<br>MODE OF CALC=RELA unit=ang<br>  10.26000  10.26000  10.26000  90.00000  90.00000  90.00000<br>ATOM   1: X=0.12500000 Y=0.12500000 Z=0.12500000<br>          MULT= 2          ISPLIT= 2<br>       1: X=0.87500000 Y=0.87500000 Z=0.87500000<br>Si1        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0<br>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000<br>                     0.0000000 1.0000000 0.0000000<br>                     0.0000000 0.0000000 1.0000000<br>  48      NUMBER OF SYMMETRY OPERATIONS<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br>       1<br>-1 0 0 0.75000000<br> 0-1 0 0.25000000<br> 0 0 1 0.50000000<br>       2<br>-1 0 0 0.25000000<br> 0 1 0 0.50000000<br> 0 0-1 0.75000000<br>       3<br> 1 0 0 0.50000000<br> 0-1 0 0.75000000<br> 0 0-1 0.25000000<br>       4<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br>       5<br> 0 0 1 0.50000000<br>-1 0 0 0.75000000<br> 0-1 0 0.25000000<br>       6<br> 0 0-1 0.75000000<br>-1 0 0 0.25000000<br> 0 1 0 0.50000000<br>       7<br> 0 0-1 0.25000000<br> 1 0 0 0.50000000<br> 0-1 0 0.75000000<br></div><div><br></div><div>Awaiting your reply.</div><div><br></div><div>Regards,</div><div>Eesha</div><div><br></div></div>
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