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Dear all, <br><br>Recently I started using Wien2k_11_1 for the band-structure of HgS, even I generated the structure by w2web i was always reminded R0 for Hg is too large: the R0 automatically generated from w2web is 0.0001 for Hg. so I gradually deduced R0 to 0.000005 at which the "R0 too large" complain disappeared. However starting from the scf calculation I cannot even successfully get through lapw1: <br>LAPW0 END<br>SELECT - Error<br>SELECT - Error<br>SELECT - Error<br>SELECT - Error<br>I tried to adjust the linear energy of semi-core state, but I did not work at all.<br><br>Then I changed R0 for Hg to 0.00001 in case.struct and did the initialization again, the this time the scf calculation goes very smooth, but "R0 too large" complain was still there. I thus become concerned with the reliability of my calculation with "R0 too large" complain even eventually I am able to get the converged result.<br> <br>I checked these input files especially case.in1 !
for both the situations: they are exactly the same. Linear Energies are identical.<br><br>The last version of wien2k I had is Wien2k_09. Since I was never complained about "R0 too large", so I did not pay any attention to the magnitude of R0 and everything seems OK. I am thinking that such R0 inspection for lstart might be latest feature for wien2k.<br><br>Any suggestions are highly appreciated and thanks a lot.<br><br>Ming <br> </div></body>
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