[Wien] LDA+U+SOC error

2014-07-02 Thread liumin 
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 0.1 
-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 -200.0.
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!
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Re: [Wien] LDA+U+SOC error

2014-07-02 Thread Oleg Rubel 
Generally, it is advised to run SCF without SOC first. Also, I have seen
some ghost states appear in SOC calculations with additional LO where you
don't need them.

I hope this helps
Oleg
On Jul 2, 2014 9:12 AM, liumin liumin3683...@163.com wrote:

 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
 0.1 -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 -200.0.
 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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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


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