Dear WIEN2k users,<br><br>I am trying to calculate the density matrix for a fcc system of Fe-75%__Mn-25% (the structure file can be found at the end of the email).<br>Both of the following commands run without any problem:<br>
runsp_lapw -so<br>runsp_lapw -dm<br>but when I combine the two options in a single command as<br>runsp_lapw -so -dm<br>the SCF calculations fail at "lapwdm -up -so -c".<br>The all information I can find in error files is only one line in uplapwdm.error: "Error in LAPW2DM".<br>
<br>Does anyone have any idea hove to solve the problem?<br><br><br>Best regards,<br>Hojjat<br><br>############################################################<br>FCC___Fe_75__Mn_25 <br>
P LATTICE,NONEQUIV.ATOMS: 2 221 Pm-3m <br> RELA <br> 6.805849 6.805849 6.805849 90.000000 90.000000 90.000000 <br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 2<br>Mn1 NPT= 781 R0=0.00005000 RMT= 2.2500 Z: 25.0 <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= 3 ISPLIT=-2<br> -2: X=0.00000000 Y=0.50000000 Z=0.50000000<br>
-2: X=0.50000000 Y=0.00000000 Z=0.50000000<br>Fe1 NPT= 781 R0=0.00005000 RMT= 2.2500 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> 48 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> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br>
5<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 6<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 7<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br>
8<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 9<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 10<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br>
11<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 12<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 13<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br>
14<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 15<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 16<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br>
17<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 18<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br> 19<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br>
20<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 21<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 22<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br>
23<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 24<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 25<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br>
26<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 27<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 28<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br>
29<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 30<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 31<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br>
32<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 33<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 34<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br>
35<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 36<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 37<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br>
38<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 39<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 40<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br>
41<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br> 42<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 43<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br>
44<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 45<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 46<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br>
47<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 48<br>############################################################<br><br clear="all"><br>-- <br>Hojjat Gholizadeh Noush Abadi<br>PhD. student,<br>
Atomistic Modelling and Design of Materials<br>Department Materials Physics, University of Leoben<br>Franz-Josef-Strasse 18, A-8700 Leoben<br><a href="http://www.mu-leoben.at/amadm">http://www.mu-leoben.at/amadm</a><br>+43 3842 402 4405 Phone<br>
+43 3842 402 4402 Fax<br>