Dear Sir,<br>
I
calculate LSDA+ U for Ni only for testing which works well using same
procedure. I follow your suggesion and change the value in Ry in
case.indmc. But it is not working for FeCr2S4 compound. <br>
For running this compound i used<br>
instgen_lapw<br>
init_lapw<br>
then i copy FeCr2S4.inorb FeCr2S4.indmc <br>
after that runsp_lapw -orb -I -i 20 -cc 0.00001 <br>
which is not working . orb programme is not working .<br>
<br>
<br>
<br>
In case of Ni 1 scf cycle <br>
runsp_lapw -orb -I -i 1<br>
LAPW0 END<br>
ORB END<br>
ORB END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW2 END<br>
LAPW2 END<br>
LAPWDM END<br>
LAPWDM END<br>
CORE END<br>
CORE END<br>
MIXER END all programme is running <br>
For FeCr2S4<br>
runsp_lapw -orb -I -i 1<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW2 END<br>
LAPW2 END<br>
after this programme aborted.<br>
<br>
case.inorb<br>
1 2
0
nmod, natorb, ipr<br>
PRATT
1.0
BROYD/PRATT, mixing<br>
1 1
2
iatom nlorb, lorb<br>
2 1
2
iatom nlorb, lorb<br>
1
nsic 0..AFM, 1..SIC, 2..HFM<br>
0.1147
0.00 U J (Ry)
Note: we recommend to use U_eff = U-J and J=0<br>
0.04485 0.00 U J<br>
case.indmc<br>
-9.
Emin cutoff energy<br>
2
number of atoms for which density matrix is calculated<br>
1 1 2 index of 1st atom, number of L's, L1<br>
2 1 2 dtto for 2nd atom, repeat NATOM times<br>
0 0 r-index, (l,s)index<br>
<br>
I tried all possible way but i dont figure what is the problem. <br>
Please help.<br>
Swarup <br>
<br><br>---------- Forwarded message ----------<br><span class="gmail_quote">From: <b class="gmail_sendername">Stefaan Cottenier</b> <<a href="mailto:Stefaan.Cottenier@fys.kuleuven.be">Stefaan.Cottenier@fys.kuleuven.be
</a>><br>Date: Jun 19, 2007 11:09 AM<br>Subject: Re: [Wien] Fwd: Problem when running LSDA + U<br>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><br></span><br>Might not be connected to your current problem (which is probably due
<br>to some mistake you make in the sequence of steps, hard to say what),<br>but your values for U look weird for Fe and Cr:<br><br>> 1.56
0.00 U J
(Ry) Note: we recommend to use U_eff = U-J and<br>> 0.61 0.00 U J<br><br>wien2k needs U in Ry, are you sure the values you get from that<br>reference are not in eV?<br><br>Stefaan<br><br><br><br><br>Quoting swarup saha <
<a href="mailto:saha18swarup@gmail.com">saha18swarup@gmail.com</a>>:<br><br>> Dear Souraya,<br>> When
I check the file then case.dmatup and<br>> case.dmatdnfile has no data and for<br>> running LSDA + U this file is necessary. I checked also other posible way<br>> but it is not creating . I run both serially and parallel way. But its not
<br>> working .<br>> Can you help me.<br>><br>> Swarup<br>><br>><br>><br>><br>><br>> ---------- Forwarded message ----------<br>> From: Souraya GOUMRI-SAID <<a href="mailto:goumri-said@univ-paris12.fr">
goumri-said@univ-paris12.fr</a>><br>> Date: Jun 18, 2007 7:44 PM<br>> Subject: [Wien] Problem when running LSDA + U<br>> To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>
<br>><br>> Dear Saha,<br>><br>> I have examined you input files case.inorbc and case.indmc. The intrduced<br>> data about orbitals and atoms are correct.<br>><br>> You have two solutions :<br>><br>
> 1- Try in the bigining to use only case.inorb and case.indm ( without c)<br>><br>> 2- If you still have the same pb, try to run you LDA+U calculation without -<br>> p. Sometimes parallel running doesn't work with AFM and LDA+U calculations.
<br>><br>><br>> I hope it will hel you,<br>><br>> regards,<br>> souraya,<br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">
Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br><br>--<br>Stefaan Cottenier<br>Instituut voor Kern- en Stralingsfysica
<br>K.U.Leuven<br>Celestijnenlaan 200 D<br>B-3001 Leuven (Belgium)<br><br>tel: + 32 16 32 71 45<br>fax: + 32 16 32 79 85<br>e-mail: <a href="mailto:stefaan.cottenier@fys.kuleuven.be">stefaan.cottenier@fys.kuleuven.be</a><br>
<br><br>Disclaimer: <a href="http://www.kuleuven.be/cwis/email_disclaimer.htm">http://www.kuleuven.be/cwis/email_disclaimer.htm</a><br><br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">
Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>