<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear all:<div><br></div><div>I met a problem in the calculation of single europium doped diamond. lapw1 will crash In the first scf iteration. The 'uplapw1.error' file shows as follows:</div><div><br></div><div>Error in LAPW1</div><div> 'SELECT' - no energy limits found for L= 0</div><div> 'SELECT' - E-bottom -5.02500 E-top -200.00000</div><div><br></div><div>Part of struct file is pasted as follows:</div><div><div>eu_diamond</div><div>P 10</div><div> RELA</div><div> 13.492650 13.492650 13.492650 90.000000 90.000000 90.000000</div><div>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 2</div><div>C 1 NPT= 781 R0=0.00010000 RMT= 1.28 Z: 6.0</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000</div><div> MULT= 3 ISPLIT=-2</div><div> -2: X=0.00000000 Y=0.50000000 Z=0.00000000</div><div> -2: X=0.00000000 Y=0.00000000 Z=0.50000000</div><div>C 2 NPT= 781 R0=0.00010000 RMT= 1.28 Z: 6.0</div><div>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000</div><div> 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div>ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000</div><div> MULT= 3 ISPLIT=-2</div><div> -3: X=0.50000000 Y=0.00000000 Z=0.50000000</div><div> -3: X=0.00000000 Y=0.50000000 Z=0.50000000</div><div>C 3 NPT= 781 R0=0.00010000 RMT= 1.28 Z: 6.0</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM 4: X=0.50000000 Y=0.50000000 Z=0.50000000</div><div> MULT= 1 ISPLIT= 2</div><div>Eu4 NPT= 781 R0=0.00001000 RMT= 1.45 Z: 63.0</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div><br></div><div> -6: X=0.50000000 Y=0.25000000 Z=0.75000000</div></div><div>.................................</div><div><br></div><div>Because this file is so long that I can't place all in this mail. If necessary, I can put the rest part in the later email.</div><div><br></div><div>I made a lot of attempts according to the past mail in the maillist, like change the Rmt in struct file, and change the linearization energy for Eu's s state. It still doesn't make any difference. I wonder anyone can give me some suggestion. Thank you in advance.</div><div><br></div><div>-------------------------------------------------------</div><div><font class="Apple-style-span" face="Century">Wenhao Hu</font></div><div><font class="Apple-style-span" face="Century">Department of Physics and Astronomy</font></div><div><font class="Apple-style-span" face="Century">University of Iowa</font></div><div><br></div></body></html>