<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:14pt"><div><span>Thank you very much Dr. Blaha</span></div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: 'Courier New', courier, monaco, monospace, sans-serif; background-color: transparent; font-style: normal;"><span>my problem is solved with your guidance.</span></div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: 'Courier New', courier, monaco, monospace, sans-serif; background-color: transparent; font-style: normal;"><span>best wishes for you</span></div><div><br></div> <div style="font-family: 'Courier New', courier, monaco, monospace, sans-serif; font-size: 14pt;"> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Peter Blaha
<pblaha@theochem.tuwien.ac.at><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, February 27, 2013 9:13 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] mbj scf error<br> </font> </div> <br>
2 possible explanations:<br><br>i) the mixing is too large and the scf-cycle diverges. eventually redo <br>the whole procedure with an even smaller mixing (0.01)<br>Monitor :DIS or :PLAN it must not get too large.<br><br>ii) the value in case.grr gets unphysically. Check the mBJ parameters in <br>your scf file (:GRR). If grr (or c) gets too large, use the trick I <br>mentioned previously (take graphite grr).<br><br>Am 27.02.2013 09:33, schrieb Hajar Nejati:<br>> dear Dr.Blaha<br>> I performed your guidance step by step:<br>> First I did "restore_lapw" the PBE calculation and run ONE cycle using<br>> PBE. Then I switched to mBJ and did one cycle (-i 1). I did NOT get NaNs.<br>> grep :DIS in case.scf :<br>> :DIS : CHARGE DISTANCE ( 0.1919842 for atom 1 spin 1)<br>> 0.1474900<br>> :DIS : CHARGE DISTANCE ( 0.1769903 for atom
1 spin 1)<br>> 0.1394753<br>> Then I changed mixing in case.inm to PRATT with mixing 0.03 and run mbj<br>> scf, but SECLR4 - Error appeared after 6 cycles.<br>> Is there a key point that I didnot consider?! what is necessary to tell<br>> you for helping me?<br>> ...<br>> in cycle 5 ETEST: 1.6890906950000000 CTEST: .6411202<br>> LAPW0 END<br>> LAPW0 END<br>> LAPW1 END<br>> LAPW1 END<br>> LAPW1 END<br>> LAPW1 END<br>> LAPW2 - FERMI; weighs written<br>> LAPW2 END<br>> LAPW2 END<br>> LAPW2 END<br>> LAPW2 END<br>> SUMPARA END<br>> SUMPARA END<br>> CORE END<br>> MIXER END<br>> MIXER END<br>> ec cc and fc_conv 0 1 1<br>> in cycle 6 ETEST: 1.8364420500000000 CTEST: .7543255<br>> LAPW0 END<br>> LAPW0
END<br>> SECLR4 - Error<br>> SECLR4 - Error<br>> SECLR4 - Error<br>> SECLR4 - Error<br>> stop error<br>><br>> ------------------------------------------------------------------------<br>> **<br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>><br><br>-- <br>Peter Blaha<br>Inst.Materials Chemistry<br>TU Vienna<br>Getreidemarkt 9<br>A-1060 Vienna<br>Austria<br>+43-1-5880115671<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" 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"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div> </div></body></html>