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<DIV><FONT face=Verdana color=#000080 size=2>Dear maurya,</FONT></DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV><FONT color=#000080>We have solved the problems. For f electrons, the
default of wien2k does not show the PDOS.</FONT></DIV>
<DIV><FONT color=#000080>By modifing SRC_lapw2/modules.F and
SRC_tetra/param.inc files, we get the PDOS of f electrons.</FONT></DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV><FONT color=#000080>The detailed informations are listed:</FONT></DIV>
<DIV><FONT color=#000080>SRC_tetra/param.inc :</FONT></DIV>
<DIV> parameter (lxdos=3) !change from the default
value 1 to 3</DIV>
<DIV><FONT color=#000080>SRC_lapw2/modules.F:</FONT></DIV>
<DIV><FONT color=#000080>
INTEGER ::
LXDOS= 3 </FONT><FONT color=#000000>!change from the default value 1
to 3</FONT></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Best Regards,</DIV>
<DIV>Kan</DIV>
<DIV><BR> </DIV>
<DIV><FONT face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2></FONT></DIV><FONT face=Verdana
color=#000080 size=2><FONT color=#c0c0c0></FONT>
<HR>
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>发件人：</STRONG> tarun maurya </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>发送时间：</STRONG> 2009-08-21 13:37:26
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>收件人：</STRONG> erjunkan@mail.ustc.edu.cn
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>主题：</STRONG> Re: Re: Re: [Wien] f-orbital
of Tb </FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2><BR>Dear kan,<BR><BR>Now I have seen your
case.int file, you just change the value form -0.50 to -1.50 in your case.int
file.<BR>and run x tetra once again<BR><BR>If any error appears, run scf and
then dos.<BR><BR>regards,<BR><BR><BR>Tarun<BR><BR>On Thu, 20 Aug 2009 23:49:13
+0530 wrote<BR>><BR>Dear Maurya,<BR><BR>Thank you for help. <BR><BR>During my
calculations, on any errors appear, the only <BR>problem is I cannot get the
projected DOS f orbitals.<BR>The case.int file is listed in the
following:<BR>Title<BR>>-0.50 0.002 1.500 0.003 EMIN, DE, EMAX,
<BR>Gauss-broadening(>de)<BR>> <BR>5 <BR>NUMBER OF DOS-CASES specified
below<BR>> 0 <BR>1 total atom, <BR>case=column in qtl-header, label<BR>> 1
<BR>1 Atom1 tot > 1 <BR>2 Atom1 s > 1 3 <BR>Atom1 p<BR>> 1 10 Atom1
f<BR>and the head of case.qtlup file is:<BR><BR>Title<BR><BR>LATTICE CONST.=
6.8030 6.8030 10.7525 FERMI <BR>ENERGY= 0.50836<BR>> 182 < NMAT < 209
<BR>SPIN=2 NAT= 1 SO <BR>0<BR>>JATOM 1 MULT= 2 ISPLIT= 4
<BR>tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3<BR>><BR><BR>Best
Regards,<BR>Kan<BR><BR><BR><BR><BR><BR><BR>From: tarun maurya <BR>Sent:
2009-08-20 13:49:41 <BR><BR>To: erjunkan@mail.ustc.edu.cn<BR>cc:<BR>Subject:Re:
[Wien] f-orbital of Tb <BR><BR><BR><BR>>Dear Kan,<BR>><BR>>Please write
about the <BR>errors which appeared during run.<BR>><BR>>also show your
case.int <BR>file<BR>><BR>>regards,<BR>><BR>>tarun <BR>>On Thu,
20 Aug 2009 20:16:57 +0530 <BR>wrote<BR>>><BR>>Dear
all,<BR>><BR>><BR>>I am learning how to use wien2k for <BR>f-elements,
and want to get the <BR>>projected DOS of f electrons. In the test
<BR>calculations, I have selected <BR>>the compound: Tb metal.<BR>>The
space group of <BR>Tb is 194, P63/mmc. <BR>>After scf calculations and
executing the x lapw2 -up -p, <BR>and x lapw2 -dn <BR>>-p, I write the
case.inq
<BR>as:<BR>><BR>>****************************************************************<BR>>SUMA
<BR><BR>>/FULL ( j=1/2 or 1/2,-1/2 and 1/2,1/2
<BR>>extra)<BR>>>DOSYM <BR>>/NOSYM ( <BR>symmetrization is/is not
performed )<BR>>>-9. <BR>>9. <BR>>( energy
<BR><BR>>window)<BR>>>0.50836<BR>>>1 <BR>>( number of atoms
for which the DOS are <BR>calculated)<BR>>>1 <BR>>3 <BR>>( jatom
latom (index of ineq. atom, orbital <BR>quantum number - <BR>>only one per
<BR>atom)<BR>>****************************************************************************<BR>><BR>>and
<BR>copy the case.cf_f_nonrel as case.cf1<BR>><BR>>After all calculations,
the <BR>resulted case.qtlup only show 10 columns, which <BR>>mean the
<BR>tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3,<BR>>Thus, the problem is how
can I <BR>get the projected DOS of f electrons of Tb
<BR>>atoms?<BR>><BR>>I am appreciated <BR>your
help!<BR>><BR>>Best
<BR>Regards,<BR>>Kan<BR>><BR>>_______________________________________________<BR>>Wien
<BR>mailing
<BR>list<BR>>Wien@zeus.theochem.tuwien.ac.at<BR>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>><BR>><BR><BR><BR><BR><BR><BR>
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