<div dir="ltr"><div><div><pre><font size="4">Dear Prof Blaha,</font></pre><br>- I am running <span style="background:none repeat scroll 0% 0% yellow" class="">wien</span> version 12 on a machine of type dell <span style="background:none repeat scroll 0% 0% yellow" class="">optiplex</span> GX520 with<br>
operating system <span style="background:none repeat scroll 0% 0% yellow" class="">Ubuntu</span> .<br>
<br>
- The purpose of my calculations is to get quantity <span style="background:none repeat scroll 0% 0% yellow" class="">Mtot</span>.<br>
<br>
- I am running this case (GdCo2.<span style="background:none repeat scroll 0% 0% yellow" class="">struct</span>)<br>GdCo2 <br>F LATTICE,<span style="background:none repeat scroll 0% 0% yellow" class="">NONEQUIV</span>.ATOMS: 2227_<span style="background:none repeat scroll 0% 0% yellow" class="">Fd</span>-3m <br>
MODE OF <span style="background:none repeat scroll 0% 0% yellow" class="">CALC</span>=<span style="background:none repeat scroll 0% 0% yellow" class="">RELA</span> unit=<span style="background:none repeat scroll 0% 0% yellow" class="">ang</span> <br>
13.376999 13.376999 13.376999 90.000000 90.000000 90.000000 <br>ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000<br> <span style="background:none repeat scroll 0% 0% yellow" class="">MULT</span>= 4 <span style="background:none repeat scroll 0% 0% yellow" class="">ISPLIT</span>= 4<br>
-1: X=0.00000000 Y=0.75000000 Z=0.25000000<br> -1: X=0.75000000 Y=0.25000000 Z=0.00000000<br> -1: X=0.25000000 Y=0.50000000 Z=0.25000000<br>Co1 <span style="background:none repeat scroll 0% 0% yellow" class="">NPT</span>= 781 R0=0.00005000 <span style="background:none repeat scroll 0% 0% yellow" class="">RMT</span>= 2.2800 Z: 27.0 <br>
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503<br> 0.4082483 0.7071068 0.5773503<br> -0.8164966 0.0000000 0.5773503<br>ATOM 2: X=0.12500000 Y=0.12500000 Z=0.12500000<br> <span style="background:none repeat scroll 0% 0% yellow" class="">MULT</span>= 2 <span style="background:none repeat scroll 0% 0% yellow" class="">ISPLIT</span>= 2<br>
2: X=0.87500000 Y=0.87500000 Z=0.87500000<br>Gd1 <span style="background:none repeat scroll 0% 0% yellow" class="">NPT</span>= 781 R0=0.00001000 <span style="background:none repeat scroll 0% 0% yellow" class="">RMT</span>= 2.5000 Z: 64.0 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br> 48 NUMBER OF SYMMETRY OPERATIONS...<br>...<br> using this input (with W2WEB UI)<br>
</div>case.in1:<br><span style="background:none repeat scroll 0% 0% yellow" class="">WFFIL</span> <span style="background:none repeat scroll 0% 0% yellow" class="">EF</span>=.7248814977 (<span style="background:none repeat scroll 0% 0% yellow" class="">WFFIL</span>, <span style="background:none repeat scroll 0% 0% yellow" class="">WFPRI</span>, <span style="background:none repeat scroll 0% 0% yellow" class="">ENFIL</span>, <span style="background:none repeat scroll 0% 0% yellow" class="">SUPWF</span>) <br>
8.50 10 4 (R-MT*K-MAX; MAX L IN <span style="background:none repeat scroll 0% 0% yellow" class="">WF</span>, V-<span style="background:none repeat scroll 0% 0% yellow" class="">NMT</span><br> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global <span style="background:none repeat scroll 0% 0% yellow" class="">APW</span>/<span style="background:none repeat scroll 0% 0% yellow" class="">LAPW</span>)<br>
1 0.30 0.000 CONT 1<br> 1 -4.57 0.001 STOP 1<br> 2 0.30 0.005 CONT 1<br> 0 0.30 0.000 CONT 1<br> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global <span style="background:none repeat scroll 0% 0% yellow" class="">APW</span>/<span style="background:none repeat scroll 0% 0% yellow" class="">LAPW</span>)<br>
0 0.30 0.000 CONT 1<br> 0 -3.18 0.001 STOP 1<br> 1 -1.48 0.002 CONT 1<br> 1 0.30 0.000 CONT 1<br> 3 0.30 0.005 CONT 1<br> 2 0.30 0.005 CONT 1<br>K-VECTORS FROM UNIT:4 -9.0 2.5 197 <span style="background:none repeat scroll 0% 0% yellow" class="">emin</span>/<span style="background:none repeat scroll 0% 0% yellow" class="">emax</span>/<span style="background:none repeat scroll 0% 0% yellow" class="">nband</span><br>
</div><br><br>with 1000 k point in <span style="background:none repeat scroll 0% 0% yellow" class="">IBZ</span> , using <span style="background:none repeat scroll 0% 0% yellow" class="">mbj</span> potential.<br><div><div>
<br>- The program stops after 40 <span style="background:none repeat scroll 0% 0% yellow" class="">itiration</span> with <span style="background:none repeat scroll 0% 0% yellow" class="">ENERGIE</span> IN <span style="background:none repeat scroll 0% 0% yellow" class="">SCF</span> NOT CONVERGED, <br>
<br>
<br>
- I have already tried increase the <span style="background:none repeat scroll 0% 0% yellow" class="">nbre</span> of iterations and they did<br>
not make any difference.( using PRATT didn't work ... )<br><br></div><div>please help.<br></div></div></div>