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<P>Dear all:</P>
<P> I'm dealing with a big system(total atom 118,inequivalence atom 50), my program stopped at lapw2 and an error message was printed into lapw2.error: (PS: integration method, gauss with a small (0.002) broadening,RKmax=5.5,one k-point; It seems I can't get all valence eigenvalues in file.scf1 even Emax is 2.5Ry. I wonder we just can't fix so big system with wien2k. Who can kindly help me to have a test with my file.struct??? I will post my input to your mail.)</P>
<P>lapw2.error:<BR>'FERMI' - EFERMI OUT OF ENERGY RANGE<BR>'FERMI' - STOP IN EFI<BR>'FERMI' - ENERGY OF LOWER BOUND : -4.95129 <BR>'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000 <BR>'FERMI' - ENERGY OF UPPER BOUND : -0.35829 <BR>'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 500.00000 <BR>'FERMI' - ADD 500.00000 <BR>'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0001.000 <BR>'FERMI' - NOS **************************************************<BR><BR>What does this mean? Besides these, there is also an abnormal information in file.output2:<BR><BR>LATTICE = P <BR>LATTICE CONSTANTS ARE = 9.4930810 42.1403050 56.0138670<BR>NUMBER OF ATOMS IN UNITCELL = 50<BR>MODE OF CALCULATION IS = RELA<BR>TYPE OF COORDINATES IN DSPLIT= <BR>generate new recprlist<BR>KXMAX,KYMAX,KZMAX 21, 93, 124<BR>272432 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L)<BR>nwav1,kn 299997, 272432<BR>KVEC( 1) = 0 0 0 0.0000 1<BR>.......<BR>KVEC(272432) = -5 -24 -117 14.0000 4<BR>SIZE INCLUDING ST!
AR
MEMBERS = ******<BR>time in recpr: 3733.1900000000001<BR>BZ-integration with TETRA-program. icor=: 1<BR>call eord...<BR>call dos...</P>
<P><TT><SPAN lang=EN-US style="FONT-SIZE: 6pt; LETTER-SPACING: 0pt"><FONT face=ÐÂËÎÌå> </FONT></SPAN></TT>Best regards<BR><BR><BR>__________________________________________________<BR>Do You Yahoo!?<BR>Tired of spam? Yahoo! Mail has the best spam protection around <BR>http://mail.yahoo.com <BR><BR><BR><BR>> ATTACHMENT part 2 application/ms-tnef name=winmail.dat<BR></P></BLOCKQUOTE></DIV><p>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com