[Wien] (no subject)

Dear All  Please help me, how to solve this problem Error in LAPW1  'SELECT' - no energy limits found for atom   4  L= 0                            'SELECT' - E-bottom   -1.28448   E-top -200.0  with best regards sikander ___ Wien mailing list

[Wien] QTL-B error for Zn K-edge ELNES

Dear wien2k users and developers I want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO. For calculating the ELNES of bulk without core-hole approximation, I have no problem. The scf run succesfully as well as ELNES. for core-hole, I set in the structure: spacegroup=156 (P3m1) Zn1 1/3

Re: [Wien] Unable to achieve required force convergence in structure optimization

PS As a long-time Mac user, I strongly advise against making your OS X file system case sensitive. The reason is that 99.99% of OSX users don't, so developers don't bother to treat case correctly in their OS X software. You'll run into obscure problems with other (non-WIEN2k) software that will

Re: [Wien] error in x lstart

Thanks for the kind instruction. I already fixed the structure problem, and it seems fine right now after initialization. But when I tried to run the SCF, I encountered another problem with error file like this: Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' -filename: