<div dir="ltr"><pre><font size="4">Respected Prof. Blaha,</font><br></pre><br><br>I am running wien version 11.1 with
operating system fedora 12, fortran compiler PGI .<br>I am running this case (EP.struct , supercell) using this input <br><br><br>Title <div dir="ltr"> <br>
P LATTICE,NONEQUIV.ATOMS: 8 <br>
MODE OF CALC=RELA unit=ang <br> 7.55269 7.55269 22.21380 90.00000 90.00000 90.00000 <br>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 8<br>
Ag1 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 47.0 <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>
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000<br> MULT= 1 ISPLIT= 8<br>Ag1 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 47.0 <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>ATOM -3: X=0.50000000 Y=0.00000000 Z=0.17000000<br> MULT= 1 ISPLIT= 8<br>Ag2 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 47.0 <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>ATOM -4: X=0.00000000 Y=0.50000000 Z=0.17000000<br> MULT= 1 ISPLIT= 8<br>
Ag2 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 47.0 <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>
ATOM -5: X=0.50000000 Y=0.50000000 Z=0.34000000<br> MULT= 1 ISPLIT= 8<br>Fe1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 26.0 <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>ATOM -6: X=0.00000000 Y=0.00000000 Z=0.34000000<br> MULT= 1 ISPLIT= 8<br>Fe1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 26.0 <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>ATOM -7: X=0.50000000 Y=0.00000000 Z=0.51000000<br> MULT= 1 ISPLIT= 8<br>
Fe2 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 26.0 <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>
ATOM -8: X=0.00000000 Y=0.50000000 Z=0.51000000<br> MULT= 1 ISPLIT= 8<br>Fe2 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 26.0 <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> 4 NUMBER OF SYMMETRY OPERATIONS<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 1<br>
-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 2<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 3<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 4<br>
scf converged with ec 0.0001<br>I'm using LSDA to get MMT but it stil wrong <br>- is there any error in my struct fille<br>- could you please tell me why i got a wrong MMT .<br><pre><font size="4">Please suggest me how to rectify the problem,<br>
<br><br>with many thanks and kind regards,<br>Karen</font></pre></div></div>