[Wien] structure file runs without error on SCF but same structure file gives error on optimization

An RMT of 1.2 bohr is quite small already. Is it for a very light element? Could you give more details about the structure? It will be easier to help you. Here, the present problem could be related to an error in the structure file. Regards Xavier On 04/23/2012 02:48 AM, qwef fwefwe wrote:

[Wien] structure file runs without error on SCF but same structure file gives error on optimization

Dear and Respected Wien2k users During first cycle of optimization the fallowing error appears Error in LAPW1 ?'NN' - overlapping spheres ?'NN' - RMT( 1)=2.2 AND RMT( 3)=1.2??? ?'NN' - SUMS TO 3.4 GT NNN-DIST= 3.33304?? It is worthy to note that same