<span style="font-family:Verdana;background-color:rgb(255, 255, 255)">Dear all Wien2k users,</span><div><font face="Verdana"><br></font><div><font face="Verdana">I have a problem with calculations SCF with SO for Fe3O4 (cubic structure). I have calculated it for direction of magnetization (1 0 0) without any problems. But for direction of magnetization (1 1 0) again and again I'm getting error like this:</font></div>
<div><font face="Verdana"><br></font></div><div><font face="Verdana"><div> LAPW0 END</div><div> LAPW1 END</div><div> LAPW1 END</div><div>LAPWSO END</div><div>forrtl: severe (64): input conversion error, unit 5, file /home/../../../../XY_3.in2c</div>
<div>Image PC Routine Line Source </div><div>lapw2c 000000000053C2CA Unknown Unknown Unknown</div><div>lapw2c 000000000053AE45 Unknown Unknown Unknown</div>
<div>lapw2c 00000000004DF5F6 Unknown Unknown Unknown</div><div>lapw2c 000000000049C3B6 Unknown Unknown Unknown</div><div>lapw2c 000000000049BB29 Unknown Unknown Unknown</div>
<div>lapw2c 00000000004C2033 Unknown Unknown Unknown</div><div>lapw2c 00000000004BFC2A Unknown Unknown Unknown</div><div>lapw2c 0000000000471EB6 MAIN__ 235 lapw2_tmp_.F</div>
<div>lapw2c 0000000000403CEC Unknown Unknown Unknown</div><div>libc.so.6 0000003313E1D994 Unknown Unknown Unknown</div><div>lapw2c 0000000000403BF9 Unknown Unknown Unknown</div>
<div><br></div><div>> stop error</div></font><div><br></div><div>At first, I have done SCF-cycle without SO. Than I've used initso_lapw. And after that I've tryed to run SCF-cycle with SO. But again and again I have got this error.</div>
<div>It would be great, if someone could help me.</div><div><br></div><div>case.in1, case.in2c, case.inso files are in attachements. I can send other files if necessary.</div><div><br></div><div>Thanks in advance.</div><div>
<br></div>-- <br>Best regards,</div>
<div><br>
<div>Irina Shikhman</div></div></div><div><br></div>