<div dir="ltr"><br clear="all"><div>Dear Users</div><div>I am running scf for Ba2CoSi2O7. simply I run </div><div>1. init_lapw</div><div>2. applied B_ext of 5T in case.inorb file. </div><div>3. run the command line runsp_lapw -p -orb -cc 0.001 -ec 0.001</div><div><br></div><div>I came across the following error</div><div>forrtl: severe (59): list-directed I/O syntax error, unit 5, file /scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb</div><div>Image              PC                Routine            Line        Source             </div><div>orb                00000000004A99DD  Unknown               Unknown  Unknown</div><div>orb                00000000004A84E5  Unknown               Unknown  Unknown</div><div>orb                00000000004557D0  Unknown               Unknown  Unknown</div><div>orb                000000000041C5CA  Unknown               Unknown  Unknown</div><div>orb                000000000041BDC0  Unknown               Unknown  Unknown</div><div>orb                000000000043C20B  Unknown               Unknown  Unknown</div><div>orb                0000000000439D5A  Unknown               Unknown  Unknown</div><div>orb                000000000040D7E0  init_                     193  init.f</div><div>orb                00000000004039F9  MAIN__                    103  main.f</div><div>orb                000000000040341C  Unknown               Unknown  Unknown</div><div>libc.so.6          000000398E81ECDD  Unknown               Unknown  Unknown</div><div>orb                0000000000403319  Unknown               Unknown  Unknown</div><div><br></div><div><span style="background-color:rgb(255,255,0)">The case.inorb file is</span> </div><div> 3  1  0                     nmod, natorb, ipr</div><div>PRATT  1.0                    BROYD/PRATT, mixing</div><div>  1 1 2                       iatom nlorb, lorb</div><div>  2 1 2                       iatom nlorb, lorb</div><div>  5.                          Bext</div><div>  0. 0. 1.                    direction</div><div> </div><div><span style="background-color:rgb(255,255,0)">I did not run a regular scf before applying B_ext. Is it necessary ??</span></div>-- <br><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
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