[Wien] LDA+U+SOC error

liumin liumin3683609 at 163.com
Wed Jul 2 09:11:38 CEST 2014


Dear Prof . Blaha  and all:


 I have a LDA+U+SOC calculation with wien2k_13.1, I have two different methods by using  LDA+U+SOC:
the first one, I used the command in w2web :runsp_lapw -p -so -orb -ec 0.00001 -cc 0.0001 -NI, the task can run successfully. 
However, When I used the command step by step:
 1 spin pol,
 2 save,
 3 initso,
 4 runsp -so,
 5 runsp -so -orb, the task has field, It always has the error like this:
 Error in LAPW1
 'SELECT' - no energy limits found for atom   8  L= 1                          
 'SELECT' - E-bottom   -2.69021   E-top -200.00000.
I want to konwn which method is the right one in wien2k, and how to solve the problem in the second method? 
Thank you very much!
Best Wishes
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