after running runsp_lapw -so run x lapwdm -c -so -up Regards Pavel Novak On Thu, 29 Apr 2010, Hojjat Gholizadeh wrote:
> 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 > --