<div dir="ltr">Hi Wien2k community,<div><br></div><div>I am using wien2k version WIEN2k_11.1 (Release 5/4/2011) with ifort+ mkl in Intel composer 2011.4.191 XE on ubuntu 10.04 LTS running on Intel core i7-2600.</div><div>I am running LaCo03 spin polarized calculation with different exchange-correlation potentials in order to find optimal with respect to the gap that is known to be narrow (approxim 0.5-0.7eV). I also want to add hybrid functional and according to the user guide 4.5.7 I add case.ineece with different alfa.</div>
<div><br></div><div>struct file;</div><div>---------------------------------------------------------------------</div><div><div>Title </div><div>R LATTICE,NONEQUIV.ATOMS: 3167_R-3c </div>
<div>MODE OF CALC=RELA unit=ang </div><div> 10.244834 10.244834 24.538941 90.000000 90.000000120.000000 </div><div>ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000</div>
<div> MULT= 2 ISPLIT= 4</div><div> -1: X=0.75000000 Y=0.75000000 Z=0.75000000</div><div>La NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 57.0 </div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000</div><div> MULT= 2 ISPLIT= 4</div>
<div> -2: X=0.50000000 Y=0.50000000 Z=0.50000000</div><div>Co NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 27.0 </div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -3: X=0.80220002 Y=0.69780000 Z=0.25000000</div><div> MULT= 6 ISPLIT= 8</div><div> -3: X=0.19779998 Y=0.30220000 Z=0.75000000</div>
<div> -3: X=0.69780000 Y=0.25000000 Z=0.80220002</div><div> -3: X=0.30220000 Y=0.75000000 Z=0.19779998</div><div> -3: X=0.25000000 Y=0.80220002 Z=0.69780000</div><div> -3: X=0.75000000 Y=0.19779998 Z=0.30220000</div>
<div>O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0 </div><div>LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div> 1.0000000 0.0000000 0.0000000</div>
<div> 12 NUMBER OF SYMMETRY OPERATIONS</div><div><div>-1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 1</div><div> 0 0-1 0.00000000</div><div>-1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div>
<div> 2</div><div> 0-1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div>-1 0 0 0.00000000</div><div> 3</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 4</div>
<div> 0 0 1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 5</div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 6</div><div> 0 0-1 0.50000000</div>
<div> 0-1 0 0.50000000</div><div>-1 0 0 0.50000000</div><div> 7</div><div> 0 0 1 0.50000000</div><div> 0 1 0 0.50000000</div><div> 1 0 0 0.50000000</div><div> 8</div><div>-1 0 0 0.50000000</div><div> 0 0-1 0.50000000</div>
<div> 0-1 0 0.50000000</div><div> 9</div><div> 0-1 0 0.50000000</div><div>-1 0 0 0.50000000</div><div> 0 0-1 0.50000000</div><div> 10</div><div> 0 1 0 0.50000000</div><div> 1 0 0 0.50000000</div><div> 0 0 1 0.50000000</div>
<div> 11</div><div> 1 0 0 0.50000000</div><div> 0 0 1 0.50000000</div><div> 0 1 0 0.50000000</div><div> 12</div></div></div><div>----------------------------------------end of file--------------------------</div>
<div><br></div><div>case.ineece</div><div>--------------------------------------</div><div><div>-8.0 2 emin natom</div><div>1 1 2 iatom nlorb lorb</div><div>2 1 2 iatom nlorb lorb</div><div>HYBR HYBR / EECE mode</div>
<div>0.1-0.6 amount of exact exchange</div></div><div>-------------end of file-------------</div><div><br></div><div>As a result I calculated different DOS and I see no differences... band gap is not seen-it comes out to be a metal with different exchange-correlation potentials and hybrid functional with different alfa (0.1 and 0.6). May be somebody has an experience and can suggest something.</div>
<div><br></div><div><br></div><div>In addition I want to add spin orbit calculations. When performing x symmetso -up command I got following error (without SO I do not get this error).</div><div><div>ERROR: negative position in rstruc. Please report </div>
<div>0.1u 0.1s 0:00.23 104.3% 0+0k 0+8800io 0pf+0w</div><div><br></div><div>I already did changes in code and recompiled as recommended here ; <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014618.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014618.html</a>.</div>
<div><br></div><div>How should I treat this error?</div><div>THANKS FOR REPLY IN ADVANCE</div><div>Dima Vingurt</div><div><br></div></div></div>