<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:arial,helvetica,sans-serif;font-size:10pt"><div style="font-family: arial,helvetica,sans-serif; font-size: 10pt;">Dear Prof. Blaha and Wien2K users,<br><span id="result_box" class="short_text" lang="en"><span style="" title=""></span></span><br><span id="result_box" class="long_text" lang="en"><span style="" title="">We ran GaAs.struct in </span></span><span id="result_box" class="long_text" lang="en"><span style="" title="">Wien2k </span></span><span id="result_box" class="long_text" lang="en"><span style="" title="">version 09, runs smoothly. </span><span style="" title="">We obtained an EF = 0,4</span></span>.<br><br><span id="result_box" class="long_text" lang="en"><span style="" title="">Now, in </span></span><span id="result_box" class="long_text" lang="en"><span style="" title="">Wien2k10</span></span><span id="result_box"
class="long_text" lang="en"><span style="" title="">
for GaAs.struct were obtained GaAs.in2c, GaAs.in1c and rename
them as GaAs.in1 and GaAs.in2, ran the SCF, which converge and you get
an EF = 0.10804!, But does not </span><span style="" title="">allow make Tasks!</span></span>!<br><br>Also, <span id="result_box" class="long_text" lang="en"><span style="" title="">on the advice of Dr. Lyudmila Dobysheva, I change bsd-csh to tcsh in Lapw1</span></span>, <span id="result_box" class="long_text" lang="en"><span style="" title="">but neither worked.<br></span></span><span id="result_box" class="long_text" lang="en"><span style="" title=""><br><span style="font-weight: bold; text-decoration: underline;">What should be the procedure to follow to correct the error?</span></span></span><br><br>J. Camargo<br>Department of Physics<br> CINVESTAV-Mexico<br><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">De:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br><b><span style="font-weight: bold;">Para:</span></b> A Mailing list for WIEN2k
users <wien@zeus.theochem.tuwien.ac.at><br><b><span style="font-weight: bold;">Enviado:</span></b> mié,10 noviembre, 2010 05:08<br><b><span style="font-weight: bold;">Asunto:</span></b> Re: [Wien] GaAs: error SCF!!<br></font><br>GaAs does not have inversion symmetry, thus it should use case.in1c and not case.in1.<br><br>Check your struct file (for inversion), and lapw1.def. In the latter case.in1c should<br>be listed. Eventually you have the same problem in x_lapw as was listed before on the<br>mailing list, when "automatic determination of complex cases" did not work out properly.<br><br>Am 09.11.2010 18:26, schrieb Jose Alfredo Camargo Martinez:<br>> Dear Wien2k users,<br>> I build GaAs.struct, SCF run and get the following error:<br>><br>> hup: Command not found.<br>> Invalid null command.<br>> LAPW0 END<br>> Invalid null command.<br>> forrtl: severe (24): end-of-file during read, unit 5, file
/home/sork/WIEN2k/GaASI/GaASI.in1<br>> Image PC Routine Line Source<br>> lapw1 0859F5FD Unknown Unknown Unknown<br>> lapw1 0859EB75 Unknown Unknown Unknown<br>> lapw1 0855C5D8 Unknown Unknown Unknown<br>> lapw1 0852635A Unknown Unknown Unknown<br>> lapw1 08525C7B Unknown Unknown Unknown<br>> lapw1 085436FA Unknown Unknown Unknown<br>> lapw1 08064B51 inilpw_ 361 inilpw.f<br>> lapw1 08066E8F MAIN__ 42 lapw1_tmp_.F<br>> lapw1 080482A1 Unknown Unknown Unknown<br>> lapw1 085AA840 Unknown Unknown Unknown<br>> lapw1 08048161 Unknown Unknown Unknown<br>><br>> > stop error<br>><br>> Check GaAs.struct, I'm almost sure it is correct. I can not find the error.<br>><br>> What am I doing wrong?<br>><br>> Thank you for your attention and cooperation.<br>><br>> J. Camargo<br>> Department of Physics<br>> Escuchar<br>> Leer fonéticamente<br>>
CINVESTAV-Mexico<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>> <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><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: <a ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a>
WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><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><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div></div>
</div><br>
</body></html>