Dear and Respected Wien2k users During first cycle of optimization the fallowing error appears
Error in LAPW1 ?'NN' - overlapping spheres ?'NN' - RMT( 1)=2.20000 AND RMT( 3)=1.20000??????????????????????????????? ?'NN' - SUMS TO 3.40000 GT NNN-DIST= 3.33304?? It is worthy to note that same structure file is running succescfully for GGA/LDA . I tried to adjust the RMT values but still the same error appears. I have used RMT values of 2.2, 1.6 and 1.2 for the first ,second and? third atom respectively . Kindly guide me to overcome this problem Thank you all -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120422/d9c5bdc6/attachment.htm>
