[Pw_forum] resp_mat.f90

[Matteo Cococcioni]

Dear Duy,

I have no experience with hexagonal systems. but the first three results 
seem reasonable.
maybe some array is not big enough to contain your system? in my 
experience it's usually a problem of this kind
causing errors.

Matteo



Duy Le wrote:
> Dear Matteo and all,
>
> I am trying to calculated the U with resp_mat.f90 code for colbalt.
>
> The primitive cell has 16 Co.
> The code extrapolated to 2x2x2, 3x3x3 super cell successfully.
>
> However, when it came to 4x4x4 super cell, the code was initially 
> doing pretty fine, and in the end it gave an U1, but the code did not 
> finish normally. Then error came (see below).
>
> The worse thing is that the value of U1 given in 4x4x4 extrapolation 
> is nonsense.
>
> 16 3.30938654705739
> 128 3.59144217433734
> 432 3.61280367128581
> 1024 -0.703549684908895
>
> I did a quick search and found that you have mentioned the error of 
> resp_mat.f90 code with hexagonal lattice (which my system is). Are the 
> error you was talking about and the error I am facing with identical? 
> Do you have the resp_mat.f90 fixed?
>
> Thank you.
>
> *-----------------------------------ERROR----------------------------*
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        
> Source            
> libpthread.so.0    000000397480DE80  Unknown               Unknown  
> Unknown
> libc.so.6          0000003973C71083  Unknown               Unknown  
> Unknown
> libc.so.6          0000003973C74CCC  Unknown               Unknown  
> Unknown
> r.x                00000000006496CD  Unknown               Unknown  
> Unknown
> r.x                000000000041111C  Unknown               Unknown  
> Unknown
> r.x                00000000004065C2  Unknown               Unknown  
> Unknown
> libc.so.6          0000003973C1D8B4  Unknown               Unknown  
> Unknown
> r.x                00000000004064E9  Unknown               Unknown  
> Unknown
>
>
> *-----------------------------------OLD 
> MESSAGE----------------------------
> Matteo Cococcioni* matteo at umn.edu 
> <mailto:pw_forum%40pwscf.org?Subject=%5BPw_forum%5D%20resp_mat.f90&In-Reply-To=>
> /Fri Dec 5 16:56:00 CET 2008/
>
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>
>
> Dear all,
>
> I have recently realized that the code resp_mat.f90, contained in some 
> tutorials on LDA+U calculations (e.g.,
> from http://vlab.msi.umn.edu/events/lecture.shtml) and used to compute 
>
>
> U, has some problems and doesn't work as expected.
> I have realized this on a hexagonal system but I'm not sure yet if the 
> problem manifests itself also with other crystal structures.
>
> Hoping that not many people were using it I apologize for the 
>
>
> inconvenient. I also hope to provide a fix in short time.
>
> regards,
>
> Matteo
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-- 
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Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
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