[Wien] structure file runs without error on SCF but same structure file gives error on optimization
qwef fwefwe
wonder25w at yahoo.com
Mon Apr 23 02:48:57 CEST 2012
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
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