<div dir="ltr">Please read the user guide carefully. Your case.inorb file is wrong.</div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 5, 2015 at 8:12 AM, Muhammad Sajjad <span dir="ltr"><<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">



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<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>
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</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>
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<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><span class="HOEnZb"><font color="#888888">
-- <br>
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<div>Kind Regards</div>
<div>Muhammad Sajjad </div>
<div>Post Doctoral Fellow</div>
<div>KAUST, KSA.</div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>
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