[Wien] virtual crystal approximation

2013-11-14 Thread kangb...@lycos.co.kr 

Hi users.I want to calculate VCA for 10% hole doping.Fist, edit Z of an atom in structure file.Second,  in the step of check case.in1_st, I face the message "error: case.inst not consistent with Z
 edit case.inst and rerun lstart afterwards or change Z in StructGen!". So, I modified the value thatBa Xe 16,-1,1.0 N - 6,-1,0.9 N6,-1,1.0 N - 6,-1,0.9 NAnd then, in case.in2 fileNE 67.8  - 67.7I wonder that this is correct.If not,how do I edit the value in case.in1.Thanks for reading in advance.Myung-Chul.

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[Wien] LDA+U+SOC with UJ inputs

2012-09-24 Thread kangb...@lycos.co.kr 
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[Wien] SOC strength

2012-04-10 Thread kangb...@lycos.co.kr 
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[Wien] 3D spin density

2012-03-26 Thread kangb...@lycos.co.kr 
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[Wien] spin density

2012-03-08 Thread kangb...@lycos.co.kr 
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[Wien] [SPAM?] LSDA + U calculation

2011-10-24 Thread kangb...@lycos.co.kr 
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[Wien] for inorb file

2011-10-23 Thread kangb...@lycos.co.kr 
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[Wien] [SPAM?] LSDA + U calculation

2011-10-23 Thread kangb...@lycos.co.kr 
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[Wien] [SPAM?] LSDA + U calculation

2011-10-22 Thread kangb...@lycos.co.kr 
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[Wien] for inorb file

2011-10-22 Thread kangb...@lycos.co.kr 
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