<div dir="ltr"><pre>After adding natorb=6 in orb file still shows same error.<br> 1 6 0 nmod, natorb, ipr<br>PRATT 1.0 BROYD/PRATT, mixing<br> 5 1 2 iatom nlorb, lorb<br> 6 1 2 iatom nlorb, lorb<br> 7 1 2 iatom nlorb, lorb<br> 8 1 2 iatom nlorb, lorb<br> 9 1 2 iatom nlorb, lorb<br> 10 1 2 iatom nlorb, lorb<br> 10 nsic 0..AMF, 1..SIC, 2..HFM<br> 0.257 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br> 0.257 0.00 U J<br> 0.257 0.00 U J<br> 0.257 0.00 U J<br> 0.132 0.00 U J<br> 0.132 0.00 U J<br>> stop error<br><br>lapw1c 0000000000403F79 Unknown Unknown Unknown
libc.so.6 00002B0D2A9CEEC5 Unknown Unknown Unknown
lapw1c 000000000040406E Unknown Unknown Unknown
lapw1c 00000000004421C0 MAIN__ 42 lapw1_tmp_.F
lapw1c 00000000004418B1 inilpw_ 280 inilpw.f
lapw1c 00000000004B1194 Unknown Unknown Unknown
lapw1c 00000000004B2F91 Unknown Unknown Unknown
lapw1c 0000000000484A73 Unknown Unknown Unknown
Image PC Routine Line Source
forrtl: severe (59): list-directed I/O syntax error, unit 7, file /home/vishal/WIEN2k/Co2CrAlGaAs111LDAU/Co2CrAlGaAs111LDAU.vorbup
ORB END
ORB END
LAPW0 END
hup: Command not found.
in cycle 2 ETEST: 0 CTEST: 0
MIXER END
CORE END
CORE END
LAPWDM END
LAPWDM END
LAPW2 END
LAPW2 END
LAPW1 END
LAPW1 END
LAPW0 END
hup: Command not found.
</pre></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jun 17, 2015 at 10:08 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It looks like natorb in the inorb file should be 6, but it is 2.<div><div class="h5"><br>
<br>
On 6/16/2015 10:24 PM, vishal jain wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear All,<br>
<br>
i found error during GGA+U Calculation for 2D structure of Co2CrAl/GaAs.Struct, orb and indmc files attached here. What is the needed procedure for GGA +U calculation for 2D structure? is same as bulk.<br>
<br>
> stop error<br>
<br>
lapw1c 0000000000403F79 Unknown Unknown Unknown<br>
libc.so.6 00002B1CF5544EC5 Unknown Unknown Unknown<br>
lapw1c 000000000040406E Unknown Unknown Unknown<br>
lapw1c 00000000004421C0 MAIN__ 42 lapw1_tmp_.F<br>
lapw1c 00000000004418B1 inilpw_ 280 inilpw.f<br>
lapw1c 00000000004B1194 Unknown Unknown Unknown<br>
lapw1c 00000000004B2F91 Unknown Unknown Unknown<br>
lapw1c 0000000000484A73 Unknown Unknown Unknown<br>
Image PC Routine Line Source<br>
forrtl: severe (59): list-directed I/O syntax error, unit 7, file /home/vishal/WIEN2k/Co2CrAlGaAs111LDAU/Co2CrAlGaAs111LDAU.vorbup<br>
ORB END<br>
ORB END<br>
LAPW0 END<br>
hup: Command not found.<br>
in cycle 2 ETEST: 0 CTEST: 0<br>
MIXER END<br>
CORE END<br>
CORE END<br>
LAPWDM END<br>
LAPWDM END<br>
LAPW2 END<br>
LAPW2 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW0 END<br>
hup: Command not found.<br>
</blockquote></div></div>
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