earth compounds. First one is with scf calculation I found flowing warning on sanjay-laptop with PID 6198 using WIEN2k_11.1 (Release 5/4/2011) in /home/sanjay/WIEN2K
start (Wed Jan 2 15:30:46 IST 2013) with lapw0 (40/99 to go) cycle 1 (Wed Jan 2 15:30:46 IST 2013) (40/99 to go) > lapw0 (15:30:46) WARNING: The EFG-MATRIX is a NULLMATRIX ! WARNING: > The EFG-MATRIX is a NULLMATRIX ! 1.2u 0.0s 0:01.27 100.7% 0+0k 0+832io 0pf+0w Second error found when i tried for optimization Error in LAPW1 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.00000 E-top -200.00000 Can anybody comment on this issues. Regards, Sanjay -- *"DO HELP WHO NEED HELP"* * * *SANJAY KUMAR SINGH* SCHOOL OF STUDIES IN PHYSICS JIWAJI UNIVERSITY, GWALIOR - 474 011 MADHYA PRADESH, INDIA Mobile : +91-9229979962 PHONE : +91-751-2442781, (Office) FAX : +91-751-2442784 --f46d0401f59107b45704d24d4615 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Respected Prof. P. Blaha Sir and All wien2k users, <br>=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Wish you all a very happy = new year 2013.<br>From last three days I am facing two issues with LSDA+U c= alculation on rare earth compounds.<br> First one is with scf calculation I found flowing warning<br><pre>on sanjay= -laptop with PID 6198 using WIEN2k_11.1 (Release 5/4/2011) in /home/sanjay/WIEN2K start (Wed Jan 2 15:30:46 IST 2013) with lapw0 (40/99 to go) cycle 1 (Wed Jan 2 15:30:46 IST 2013) (40/99 to go) > lapw0 (15:30:46) WARNING: The EFG-MATRIX is a NULLMATRIX ! <span style=3D"background-color:rgb(255,255,0)"> WARNING: The EFG-MATRIX is= a NULLMATRIX !</span> 1.2u 0.0s 0:01.27 100.7% 0+0k 0+832io 0pf+0w <br>Second error found when i tried for optimization<br></pre><span style= =3D"background-color:rgb(255,0,0)"><span style=3D"color:rgb(255,255,51)">Er= ror in LAPW1<br>=A0'SELECT' - no energy limits found for L=3D 0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0 <br> =A0'SELECT' - E-bottom -200.00000=A0=A0 E-top -200.00000=A0=A0</spa= n> <br></span><br><br>Can anybody comment on this issues.<br><br><br><br>Re= gards,<br>Sanjay<br><br><br>-- <br><blockquote style=3D"margin:0 0 0 40px;b= order:none;padding:0px"> <blockquote style=3D"margin:0 0 0 40px;border:none;padding:0px"><div style= =3D"text-align:center"><i><font color=3D"#660000"><b>"DO HELP WHO NEED= HELP"</b></font></i></div></blockquote><blockquote style=3D"margin:0 = 0 0 40px;border:none;padding:0px"> <span style=3D"color:rgb(204,0,0)"><i><font face=3D"arial black,sans-serif"= ><div style=3D"text-align:center"><span style=3D"color:rgb(204,0,0)"><i><fo= nt face=3D"arial black,sans-serif"><br></font></i></span></div></font></i><= /span></blockquote> <blockquote style=3D"text-align:center;margin-top:0px;margin-right:0px;marg= in-bottom:0px;margin-left:40px;border-top-style:none;border-right-style:non= e;border-bottom-style:none;border-left-style:none;border-width:initial;bord= er-color:initial;padding-top:0px;padding-right:0px;padding-bottom:0px;paddi= ng-left:0px"> <span style=3D"color:rgb(204,0,0)"><i><font face=3D"arial black,sans-serif"= >SANJAY KUMAR SINGH</font></i></span></blockquote><blockquote style=3D"marg= in:0 0 0 40px;border:none;padding:0px"><div style=3D"text-align:center"><fo= nt color=3D"#3333ff"><span style=3D"color:rgb(0,102,0)">SCHOOL OF STUDIES I= N PHYSICS</span></font></div> </blockquote><blockquote style=3D"margin:0 0 0 40px;border:none;padding:0px= "><div style=3D"text-align:center"><font color=3D"#000000"><span style=3D"c= olor:rgb(255,102,0)">JIWAJI UNIVERSITY,=A0</span></font><span style=3D"colo= r:rgb(0,102,0)">GWALIOR - 474 011</span></div> </blockquote><blockquote style=3D"margin:0 0 0 40px;border:none;padding:0px= "><div style=3D"text-align:center"><span style=3D"color:rgb(0,102,0)">MADHY= A PRADESH,=A0</span><span style=3D"color:rgb(0,102,0)">INDIA</span></div></= blockquote> <blockquote style=3D"margin:0 0 0 40px;border:none;padding:0px"><div style= =3D"text-align:center"><span style=3D"color:rgb(0,102,0)">Mobile : +91-9229= 979962</span></div></blockquote><blockquote style=3D"margin:0 0 0 40px;bord= er:none;padding:0px"> <div style=3D"text-align:center"><font color=3D"#000000"><span style=3D"col= or:rgb(0,102,0)">PHONE=A0 : +91-751-2442781,=A0 (Office)</span></font></div= ></blockquote><blockquote style=3D"margin:0 0 0 40px;border:none;padding:0p= x"><div style=3D"text-align:center"> <span style=3D"color:rgb(0,102,0)">FAX=A0 : +91-751-2442784</span></div></b= lockquote></blockquote> --f46d0401f59107b45704d24d4615--