<table cellspacing='0' cellpadding='0' border='0' ><tr><td valign='top' style='font: inherit;'>Dear Wien2k Users<br><br>I am a very new user of Wien2k. I was trying to do a LSDA+U band structure calculation of Ca3Co2O6. I did a spin polarized calculation in FPAPW+lo method. I took U=5 eV and J=0.9 eV for two inequivalent '<span style="font-weight: bold;">Co'.</span> When I run the program, in the first iteration it stop, showing the following error.........<br><br><pre>LAPW0 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>forrtl: severe (59): list-directed I/O syntax error, unit 71, file /home/swarup/Calc_Wien2k/Ca3Co2O6_test/LSDAU/U5J.9/U5J.9.dmatup<br>Image PC Routine Line Source <br>mixer 0000000000898246 Unknown Unknown Unknown<br>mixer 0000000000897446 Unknown
Unknown Unknown<br>mixer 0000000000854446 Unknown Unknown Unknown<br>mixer 00000000008187EA Unknown Unknown Unknown<br>mixer 0000000000817DF6 Unknown Unknown Unknown<br>mixer 000000000083E1D3 Unknown Unknown Unknown<br>mixer 000000000083CEB9 Unknown Unknown Unknown<br>mixer 0000000000423AB6 read_denmat_ 37 read_denmat.f<br>mixer 0000000000412D37 MAIN__ 364 mixer.F<br>mixer 000000000040A7E2 Unknown Unknown Unknown<br>libc.so.6 00002B4821210B54 Unknown Unknown Unknown<br>mixer 000000000040A729 Unknown Unknown Unknown<br><br>> stop error<br><br>My <span style="font-weight: bold; text-decoration: underline;">Case.inorb</span><span style="text-decoration:
underline;"> </span>file is the following<br><br> 1 2 0 nmod, natorb, ipr<br>PRATT 1.0 BROYD/PRATT, mixing<br> 2 1 2 iatom nlorb, lorb<br> 3 1 2 iatom nlorb, lorb<br> 1 nsic 0..AFM, 1..SIC, 2..HFM<br> 0.367 0.066 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br> 0.367 0.066 U J<br>~ <br><span style="font-weight: bold; text-decoration: underline;">case.indm </span> <br><br>-9. Emin cutoff energy<br> 2 number of atoms for which density matrix is calculated<br> 2 1 2 index of 1st atom, number of L's, L1<br> 3 1 2 dtto for 2nd atom, repeat NATOM times<br> 0 0 r-index, (l,s)index<br>~ <br>I was able to converge the LSDA calculation. That's why I feel <br>this problem might be related to <span
style="font-weight: bold;">case.indm</span> and <span style="font-weight: bold;">case.inorb</span> files.<br>Can you please help me to solve this.<br><br>With regards<br> Swarup Kr. Panda <br> <br></pre><br></td></tr></table><br>
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