[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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