Dear WIEN2k users, 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). Both of the following commands run without any problem: runsp_lapw -so runsp_lapw -dm but when I combine the two options in a single command as runsp_lapw -so -dm the SCF calculations fail at "lapwdm -up -so -c". The all information I can find in error files is only one line in uplapwdm.error: "Error in LAPW2DM".
Does anyone have any idea hove to solve the problem? Best regards, Hojjat ############################################################ FCC___Fe_75__Mn_25 P LATTICE,NONEQUIV.ATOMS: 2 221 Pm-3m RELA 6.805849 6.805849 6.805849 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Mn1 NPT= 781 R0=0.00005000 RMT= 2.2500 Z: 25.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 3 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 Fe1 NPT= 781 R0=0.00005000 RMT= 2.2500 Z: 26.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 2 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 3 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 4 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 5 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 6 0 0-1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 7 0 0-1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 8 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 9 0-1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 10 0 1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 11 0-1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 12 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 13 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 14 0 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 15 0-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 16 1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 17 -1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 18 -1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 19 1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 20 0 0 1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 21 0 0 1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 22 0 0-1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 23 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 24 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 25 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 26 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 27 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 28 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 29 0 0-1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 30 0 0 1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 31 0 0 1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 32 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 33 0 1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 34 0-1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 35 0 1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 36 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 37 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 38 0-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 39 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 40 -1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 41 1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 42 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 43 -1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 44 0 0-1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 45 0 0-1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 46 0 0 1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 47 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 48 ############################################################ -- Hojjat Gholizadeh Noush Abadi PhD. student, Atomistic Modelling and Design of Materials Department Materials Physics, University of Leoben Franz-Josef-Strasse 18, A-8700 Leoben http://www.mu-leoben.at/amadm +43 3842 402 4405 Phone +43 3842 402 4402 Fax -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/b0dd3f71/attachment.htm>