Dear wien2k users,<div><br></div><div> I was running force minimization of a 56 atomic cell ( an oxide material) by constraining the coordinates of elements other than oxygen as that is the only variable parameter (other coordinates are fixed obeying space group symmetry) in wien2k 11.1</div>
<div><br></div><div>I was using NEW1 minimization method following user guide -- "In case of constraint calculations one should use NEW1"</div><div><br></div><div>Two structure files having different atomic coordinates were already created.</div>
<div><br></div><div>while when running SCF calculation using the 3rd struct file, SCF was aborted by mentioning the line at the 4th iteration:</div><div><br></div><div> > lapw2 -c -up <span class="Apple-tab-span" style="white-space:pre"> </span>(15:01:51) Abort</div>
<div>3.348u 0.320s 0:01.61 227.3%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+20376io 0pf+0w</div><div>error: command /home/shamik81/WIEN2k/lapw2c uplapw2.def failed</div><div><br></div><div>> stop error</div>
<div><br></div><div>Another unusual thing is that the energy and charge convergence in different iterations of this SCF cycle went on as below:</div><div><br></div><div>EC: .000041 CC: .0007728 </div><div>EC: .00600493 CC. .0028021</div>
<div>EC: .002993535 CC. .0028017</div><div><br></div><div>There was no error file created and I haven't found any error indicated in case.output2 (up/dn) file and case.scf2up file was empty as lapw2 got aborted when it was just started.</div>
<div><br></div><div>Charge distance in the above SCF cycle went on as following:</div><div><br clear="all"><div><div>:DIS : CHARGE DISTANCE ( 0.0007728 for atom 48 spin 2) 0.0002381</div><div>:DIS : CHARGE DISTANCE ( 0.0028021 for atom 29 spin 2) 0.0019903</div>
<div>:DIS : CHARGE DISTANCE ( 0.0028017 for atom 29 spin 2) 0.0019911</div></div><div><br></div><div>We are not able to figure out what the problem is. Any response in this regard will be very helpful for us.</div>
<div><br></div><div>with regards,</div><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
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