<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Dear Professor Laurence:</div><div><br></div><div>Thank you so much for your useful advice. Indeed, I was trying to substitute the carbon in the center of a 2x2x2 supercell with a europium atom. I talked about your advice with my supervisor. He suggested me to take one or two NN carbons as well to check whether it's a stable structure. And the problem is solved now. Thank you again for your suggestion.</div><div><br></div><div>Wenhao Hu</div><div>Department of Physics and Astronomy</div><div>University of Iowa </div><div><br></div><div><br></div><div>On Tue, 5 Feb 2013 16:47:55 -0600</div>N.B., based upon EuC2 as a model, the Eu-C distance should be around<br>2.8 Angstroms, i.e. the Eu substitutes for at least 2 C atoms.<br><br>On Tue, Feb 5, 2013 at 4:43 PM, Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br><blockquote type="cite">A RMT of 1.45 for Eu is unreasonable. I suspect that you tried to<br></blockquote><blockquote type="cite">substitute Eu for C which is unrealistic. You have to create a<br></blockquote><blockquote type="cite">reasonable structure, try searching the literature for a more<br></blockquote><blockquote type="cite">realistic starting point with larger Eu-C distances.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">On Tue, Feb 5, 2013 at 4:36 PM, Wenhao Hu <<a href="mailto:wenhao-hu@uiowa.edu">wenhao-hu@uiowa.edu</a>> wrote:<br></blockquote><blockquote type="cite"><blockquote type="cite">Dear all:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">I met a problem in the calculation of single europium doped diamond. lapw1<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">will crash In the first scf iteration. The 'uplapw1.error' file shows as<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">follows:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Error in LAPW1<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">'SELECT' - no energy limits found for L= 0<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">'SELECT' - E-bottom -5.02500 E-top -200.00000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Part of struct file is pasted as follows:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">eu_diamond<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">P 10<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> RELA<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">13.492650 13.492650 13.492650 90.000000 90.000000 90.000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> MULT= 1 ISPLIT= 2<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">C 1 NPT= 781 R0=0.00010000 RMT= 1.28 Z: 6.0<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> 0.0000000 1.0000000 0.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> 0.0000000 0.0000000 1.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> MULT= 3 ISPLIT=-2<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> -2: X=0.00000000 Y=0.50000000 Z=0.00000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> -2: X=0.00000000 Y=0.00000000 Z=0.50000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">C 2 NPT= 781 R0=0.00010000 RMT= 1.28 Z: 6.0<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> 1.0000000 0.0000000 0.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> 0.0000000 1.0000000 0.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> MULT= 3 ISPLIT=-2<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> -3: X=0.50000000 Y=0.00000000 Z=0.50000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> -3: X=0.00000000 Y=0.50000000 Z=0.50000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">C 3 NPT= 781 R0=0.00010000 RMT= 1.28 Z: 6.0<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> 0.0000000 1.0000000 0.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> 0.0000000 0.0000000 1.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">ATOM 4: X=0.50000000 Y=0.50000000 Z=0.50000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> MULT= 1 ISPLIT= 2<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Eu4 NPT= 781 R0=0.00001000 RMT= 1.45 Z: 63.0<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> 0.0000000 1.0000000 0.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> 0.0000000 0.0000000 1.0000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> -6: X=0.50000000 Y=0.25000000 Z=0.75000000<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">.................................<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Because this file is so long that I can't place all in this mail. If<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">necessary, I can put the rest part in the later email.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">I made a lot of attempts according to the past mail in the maillist, like<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">change the Rmt in struct file, and change the linearization energy for Eu's<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">s state. It still doesn't make any difference. I wonder anyone can give me<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">some suggestion. Thank you in advance.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">-------------------------------------------------------<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Wenhao Hu<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Department of Physics and Astronomy<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">University of Iowa<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">--<br></blockquote><blockquote type="cite">Professor Laurence Marks<br></blockquote><blockquote type="cite">Department of Materials Science and Engineering<br></blockquote><blockquote type="cite">Northwestern University<br></blockquote><blockquote type="cite"><a href="http://www.numis.northwestern.edu/">www.numis.northwestern.edu</a> 1-847-491-3996<br></blockquote><blockquote type="cite">"Research is to see what everybody else has seen, and to think what<br></blockquote><blockquote type="cite">nobody else has thought"<br></blockquote><blockquote type="cite">Albert Szent-Gyorgi<br></blockquote><br><br><br>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/">www.numis.northwestern.edu</a> 1-847-491-3996<br>"Research is to see what everybody else has seen, and to think what<br>nobody else has thought"<br>Albert Szent-Gyorgi</body></html>