<div>Dear Jian;</div>
<div> </div>
<div> Did you check the leak charge from core sphere ?</div>
<div>I think on your calculation the leak charge is inordinate near to zero !!<br>you can select a adaptable RMF or separate energy between core and valence electrons .</div>
<div> </div>
<div>Good luck</div>
<div>Reza<br> </div>
<div><span class="gmail_quote">On 1/12/06, <b class="gmail_sendername">Jian ZHOU</b> <<a href="mailto:jzhou@mail.edu.cn">jzhou@mail.edu.cn</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear all,<br><br>I recently doing a scf calculation of Au tube(sorry for this strange<br>calculation...). But the following often occurs in the parallel calculation:
<br><br>in the lapw2.error :<br><br>Error in LAPW2<br>** testerror: Error in Parallel LAPW2<br><br>in the output2 file:<br> LATTICE = P<br> LATTICE CONSTANTS ARE = 30.2356180 30.2356180
17.7634260<br> NUMBER OF ATOMS IN UNITCELL = 16<br> MODE OF CALCULATION IS = RELA<br> TYPE OF COORDINATES IN DSPLIT=<br>reading recprlist from file<br> GAUSS-SMEARING WITH 0.00200 Ry<br>FERMILEVEL NOT CONVERGED
<br><br>my machines file:<br><br>granularity:1<br>3:ls01<br>3:ls01<br>3:ls02<br>3:ls02<br>3:ls03<br>3:ls03<br>3:ls04<br>2:ls04<br><br><br>I searched in the maillist. Although some similar errors found, but I<br>can not find a straightforward answer.
<br><br>This error sometimes occurs at the first iteration, sometimes occurs<br>after some iterations.<br><br>I am running wien2k_04 on a cluster, compiled with intel ifort and mkl<br>lib. Since it is a metal, I use a Gaussian smearing(eval=
0.002) instead<br>of the default tetra method to calculate E_f. When I use the tetra<br>method, I did not get this error, but it converge slowly(or sometime not<br>converge at all). When I use the Gaussian smearing, it converge fast,
<br>but this error often occurs.<br><br>Does anyone have idea about this problems?<br><br>Thank you very much.<br><br>regards,<br><br>jian<br><br><br><br><br><br><br>_______________________________________________<br>Wien mailing list
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</blockquote></div><br>