[Wien] setrmt_lapw #2

John Rundgren jru at kth.se
Sat Sep 22 11:32:33 CEST 2012


Dear Peter Blaha,

Thanks for a routine transforming Fourier data into spherical harmonic
ones. For test purpose I have rewritten it somewhat (Attachment
lapw0-routine.F) and inserted it in SRC_lapw0/lapw0.F after line 1588.
Spherical TiO2rutile.vcoul and its extension into the Fourier domain are
printed out. The max radius is an ad hoc value.

The test result is illustrated by potential curves in Attached files
VC-TiO2.ps and VClog.txt. The extended potential curves show remarkable
kinks at setrmt_lapw/rmt. 

Question: is my programming correct or false? If correct, how can WIEN2k
smooth out the kinks?

Best regards,
John Rundgren
KTH

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 nkk,myid         952           0
 jatom           1           1           2
 r0,rmt  5.000000000000000E-005   1.92000000000000     
 jri,dx         781  1.353309325458438E-002
 jj,r         781   1.92000000000000     
r,v/sqfp  1.920000000000E+00 -1.303086267518E-01
r,cvout   1.920000000000E+00  8.999495048995E-02
 jj,r         782   1.94616015369215     
 jj,r         783   1.97267674157243     
 jj,r         784   1.99955462008518     
 jj,r         785   2.02679871184418     
 jj,r         786   2.05441400653423     
 jj,r         787   2.08240556182499     
 jj,r         788   2.11077850429725     
 jj,r         789   2.13953803038189     
 jj,r         790   2.16868940731157     
 jj,r         791   2.19823797408544     
 jj,r         792   2.22818914244690     
 jj,r         793   2.25854839787481     
 jj,r         794   2.28932130058813     
 jj,r         795   2.32051348656423     
 jj,r         796   2.35213066857112     
 jj,r         797   2.38417863721375     
 jj,r         798   2.41666326199451     
 jj,r         799   2.44959049238824     
 jj,r         800   2.48296635893184     
 jj,r         801   2.51679697432877     
 jj,r         802   2.55108853456856     
 jj,r         803   2.58584732006158     
 jj,r         804   2.62107969678932     
 jj,r         805   2.65679211747025     
 jj,r         806   2.69299112274167     
 jj,r         807   2.72968334235757     
 jj,r         808   2.76687549640288     
 jatom           2           1           2
 r0,rmt  1.000000000000000E-004   1.74000000000000     
 jri,dx         781  1.251823780154182E-002
 jj,r         781   1.74000000000000     
r,v/sqfp  1.740000000000E+00  4.493324198677E-01
r,cvout   1.740000000000E+00  1.973747701792E+00
 jj,r         782   1.76191863891015     
 jj,r         783   1.78411338513736     
 jj,r         784   1.80658771678311     
 jj,r         785   1.82934515576224     
 jj,r         786   1.85238926835487     
 jj,r         787   1.87572366576528     
 jj,r         788   1.89935200468777     
 jj,r         789   1.92327798787974     
 jj,r         790   1.94750536474191     
 jj,r         791   1.97203793190592     
 jj,r         792   1.99687953382923     
 jj,r         793   2.02203406339767     
 jj,r         794   2.04750546253539     
 jj,r         795   2.07329772282268     
 jj,r         796   2.09941488612141     
 jj,r         797   2.12586104520847     
 jj,r         798   2.15264034441714     
 jj,r         799   2.17975698028652     
 jj,r         800   2.20721520221915     
 jj,r         801   2.23501931314699     
 jj,r         802   2.26317367020566     
 jj,r         803   2.29168268541727     
 jj,r         804   2.32055082638181     
 jj,r         805   2.34978261697729     
 jj,r         806   2.37938263806860     
 jj,r         807   2.40935552822544     
 jj,r         808   2.43970598444921     
 jj,r         809   2.47043876290903     
 jj,r         810   2.50155867968710     
 jj,r         811   2.53307061153343     
 jj,r         812   2.56497949663005     
 jj,r         813   2.59729033536486     
 jj,r         814   2.63000819111526     
 jj,r         815   2.66313819104158     
 jj,r         816   2.69668552689059     
 jj,r         817   2.73065545580907     
 jj,r         818   2.76505330116765     
 jj,r         819   2.79988445339501     


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