Dear Sir/Ma'am<br><br>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.<br><br>----------------------------------------------------------------------------------------<br>> lstart (13:45:12) SELECT XCPOT:<br> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)<br>
5: LSDA<br> 11: WC-GGA (Wu-Cohen 2006)<br> 19: PBEsol-GGA (Perdew etal. 2008)<br>13<br> SELECT ENERGY to separate core and valence states:<br> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br>
ALTERNATIVELY: specify charge localization<br> (between 0.97 and 1.0) to select core state<br>-6<br><br>WARNING: R0 for atom -1 Z= 27.00 too big<br><br><br>WARNING: R0 for atom -2 Z= 27.00 too big<br><br><br>WARNING: R0 for atom -3 Z= 8.00 too big<br>
<br>LSTART ENDS<br>0.240u 0.050s 0:04.44 6.5% 0+0k 0+776io 0pf+0w<br>WARNING: R0 for atom -1 Z= 27.00 too big<br>WARNING: R0 for atom -2 Z= 27.00 too big<br>WARNING: R0 for atom -3 Z= 8.00 too big<br> check coo.outputst how much core charge leaks out <br>
if you continue, file .lcore will be created and the scf-cycle<br> will be run with core-density superposition<br> alternatively you can rerun lstart with a smaller ECORE <br><br>---------------------------------------------------------------------------------------------------<br clear="all">
<br>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?<br><br><br>Thanks in advance<br><br>-- <br>Jing-Han Chen<br>Graduate Student<br>Department of Physics<br>Texas A&M University<br>4242 TAMU<br>College Station TX 77843-4242<br>
<a href="mailto:jhchen@tamu.edu">jhchen@tamu.edu</a><br>