Maybe 10% of the problems on the list show as a symptom very wrong RMT - for instance those for Fe & O in this case. Perhaps setrmt needs to give a warning if the RMT of anything except H is < 0.5.
___________________________ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Dec 9, 2014 9:16 PM, "Gavin Abo" <gs...@crimson.ua.edu> wrote: > For space group 227_Fd-3m, you need to enter the structure parameters in > the Origin 2 setting, but it looks like you might have entered them in the > Origin 1 setting [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08164.html > ]. > > On 12/9/2014 7:14 PM, bayarr temuujin wrote: > > > > Dear wien2k users, > > I have a problem, when i run dstart: > > At line 132 of file init.F (unit = 81, file = 'CuFe2O4.rsp') > Fortran runtime error: End of file > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w > error: command /home/temuujin/Desktop/Wien2K/dstart dstart.def failed > > my structer: > > CuFe2O4 > F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m > MODE OF CALC=RELA unit=ang > 15.235923 15.235923 15.235923 90.000000 90.000000 90.000000 > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 > MULT= 4 ISPLIT= 4 > -1: X=0.00000000 Y=0.25000000 Z=0.25000000 > -1: X=0.25000000 Y=0.25000000 Z=0.00000000 > -1: X=0.25000000 Y=0.00000000 Z=0.25000000 > Cu NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 29.0 > LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 > 0.4082483 0.7071068 0.5773503 > -0.8164966 0.0000000 0.5773503 > ATOM 2: X=0.62500000 Y=0.62500000 Z=0.62500000 > MULT= 2 ISPLIT= 2 > 2: X=0.37500000 Y=0.37500000 Z=0.37500000 > Fe NPT= 781 R0=0.00005000 RMT= 0.1600 Z: 26.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -3: X=0.38672200 Y=0.38672200 Z=0.38672200 > MULT= 8 ISPLIT= 4 > -3: X=0.61327800 Y=0.61327800 Z=0.61327800 > -3: X=0.61327800 Y=0.63672200 Z=0.63672200 > -3: X=0.38672200 Y=0.86327800 Z=0.86327800 > -3: X=0.86327800 Y=0.86327800 Z=0.38672200 > -3: X=0.63672200 Y=0.63672200 Z=0.61327800 > -3: X=0.63672200 Y=0.61327800 Z=0.63672200 > -3: X=0.86327800 Y=0.38672200 Z=0.86327800 > O NPT= 781 R0=0.00010000 RMT= 0.1400 Z: 8.0 > LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 > 0.4082483 0.7071068 0.5773503 > -0.8164966 0.0000000 0.5773503 > 48 NUMBER OF SYMMETRY OPERATIONS > > Please help me out, > Best regards, > Temuujin Bayaraa > >
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