[Wien] Bad RMT

[Fecher, Gerhard]

Dear Laurence,
I strongly disagree, not the rmt is wrong, the structure is wrong !

If there is a warning then the next 10 % of questions will be "why?"
However, if the people don't see that the RMT is that small why do you expect they will see any warning.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at northwestern.edu]
Gesendet: Mittwoch, 10. Dezember 2014 04:39
An: A Mailing list for WIEN2k users
Betreff: [Wien] Bad RMT

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<http://www.numis.northwestern.edu>
MURI4D.numis.northwestern.edu<http://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" <gsabo at crimson.ua.edu<mailto:gsabo at 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