<DIV>Thanks. I still use WIEN2k_03 <BR><BR><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Are you using the most recent WIEN2k version ?<BR><BR>Eventually try reducing the lattice parameters to 25.<BR><BR>> When I calculate the atomic energy with FLAPW, there is error information in Lapw1 as follow:<BR>> 'NN' - overlapping spheres<BR>> 'NN' - RMT( 1)=2.30000 AND RMT( 0)=0.00000 <BR>> 'NN' - SUMS TO 2.30000 GT NNN-DIST= 0.00000 <BR>> I was told that my struct file is invalid. But I don't know how to generate valid struct file in atomic energy calculation. <BR>> My struct file is:<BR>> <BR>> Title <BR>> F LATTICE,NONEQUIV.ATOMS: 1 <BR>> ! MODE OF CALC=RELA unit=bohr <BR>> 30.000000 30.000000 30.000000 90.000000 90.000000 90.000000 <BR>> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<BR>> MULT= 1 ISPLIT= 2<BR>> Ni NPT= 781 R0=0.00005000 RMT= 2.3000 Z: 28.0 <BR>> LOCAL ROT MATRIX: 1.00! 00000 0.0000000 0.0000000<BR>> 0.0!
000000
1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> 48 NUMBER OF SYMMETRY OPERATIONS <BR>> <BR>> <BR>> How to generate valid struct file in atomic energy calculation? Any comments are welcome. Thanks in advance.<BR>> <BR>> Best regards <BR>> <BR>> <BR>> <BR>> <BR>> ---------------------------------<BR>> Do You Yahoo!?<BR>> 150??MP3???,????????<BR>> ????????,??????????<BR>> 1G??1000?,????????!<BR><BR><BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<BR>--------------------------------------------------------------------------<BR><BR>_______________________________________________<BR>Wien mailing
list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE></DIV><p><br><hr size=1><b>Do You Yahoo!?</b><br>
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