[Wien] question about wien2k v 10.1 R0 too big warning message

[Jing-Han Chen]

Dear Sir/Ma'am

I installed the WIEN2k v 10.1 without any error. After installing, I tried
to init_lapw the struct file in the folder example_struct_files/coo.struct.
I got following the WARNING, even though the R0 value corresponds to the one
also suggested by w2web.

----------------------------------------------------------------------------------------
>   lstart    (13:45:12)   SELECT XCPOT:
  recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: WC-GGA (Wu-Cohen 2006)
               19: PBEsol-GGA (Perdew etal. 2008)
13
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization
  (between 0.97 and 1.0) to select core state
-6

WARNING: R0 for atom   -1 Z= 27.00 too big


WARNING: R0 for atom   -2 Z= 27.00 too big


WARNING: R0 for atom   -3 Z=  8.00 too big

LSTART ENDS
0.240u 0.050s 0:04.44 6.5%    0+0k 0+776io 0pf+0w
WARNING: R0 for atom   -1 Z= 27.00 too big
WARNING: R0 for atom   -2 Z= 27.00 too big
WARNING: R0 for atom   -3 Z=  8.00 too big
       check coo.outputst how much core charge leaks out
       if you continue, file .lcore will be created and the scf-cycle
       will be run with core-density superposition
       alternatively you can rerun lstart with a smaller ECORE

---------------------------------------------------------------------------------------------------

As stated above, I tried to create this struct file by using w2web and the
R0 value is the same as the one automatically generated in that case.
However, I get the same WARNING message. After changing to smaller R0, I can
init_lapw the input file without any WARNING. I never get this
message/WARNING by WIEN2k v 8.2 while I use the same input file, since we
still have v8.2 installed on one of our other machines. Although the
calculation appears to proceed normally in v 10.1, we are surprised at this
warning and are concerned that it may indicate something wrong in our setup.
Is it because I did something wrong during compiling? Can I continue to use
R0 given by w2web even if I get this WARNING, or does anyone know how to fix
this problem?


Thanks in advance

-- 
Jing-Han Chen
Graduate Student
Department of Physics
Texas A&M University
4242 TAMU
College Station TX  77843-4242
jhchen at tamu.edu
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