[Wien] Bad RMT

Wed Dec 10 11:17:37 CET 2014

I agree with both of you, however, at the moment it is really simple to 
"overlook" small spheres and if you are unexperienced, you may have no 
idea "what is a small sphere".

In WIEN2k_15 it will change to:
a) init_lapw -b        will stop with an error
b) init_lapw and init at w2web  will display clear "POSSIBLE ERROR" 
messages with a hint that the structure might be wrong. However, one can 
neglect this and continue.

The problem: I just helped to make calculations for HUGE pressures, and 
then the spheres can get pretty small ....

On 12/10/2014 10:56 AM, Fecher, Gerhard wrote:
> 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
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>

-- 

                                       P.Blaha
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