Re: [Wien] Requestion:Problem in Gap value??(semiconductor not mettalic)

2015-09-28 Thread Marzieh Gh
Dear Blaha

Yes, case.in2c file exist

-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
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Re: [Wien] Requestion:Problem in Gap value??(semiconductor not mettalic)

2015-09-28 Thread Peter Blaha
As far as I know, KTP is a material for frequency-doubling due to 
non-linear optical effects. This implies, that there should be no 
inversion symmetry.

Consequently, the relevant file is case.in2c and not case.in2.

In fact, a case.in2 file should not even exist !

lsi

What do you see ?  case.in1c  and case.in2c  ???


On 09/28/2015 01:53 PM, Marzieh Gh wrote:

Dear Laurence Marks

I put 4 spaces before the 496 in case.in2, my problem Did not solve.

please help me again


--
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran



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