[Pw_forum] DFT+U: input for resp_mat.f90

[Gabriele Sclauzero]

Masoud Aryanpour wrote:
> Dear PW forum,
> 
> I am following the presentations and exercises of Summer School in Santa 
> Barbara for the calculation of parameter U.
> For the NiO example, all the calculations for the linear response of the 
> system were finished normally.
> 
> Next step: ./grepalfa_nio_r16   extracts and stores occupations versus 
> the perturbations without any error.
> 
> The final step, which is using program r.x to compute U fails: ./r.x < 
> resp_mat.in  leads to a crash.

Why does it crashes? Please try to recompile the code with some debugging 
options (for 
instance "-g -traceback -check all" with ifort) or some additional write 
statement to 
understand where the code crashes.

> 
> As the first guess the problem might be with the input file resp_mat.in 
>  (copied below). So I am wondering if there is any  
> related document other than "Handson_ldau.pdf" , or link, or help file 
> that explains the keywords used.

Yes, the code itself... (resp_mat.f90)



GS

> 
> Thanks in advance,
> Masoud Aryanpour
> 
> Department of Geosciences
> Penn State University
> 
> 
> === resp_mat.in 
>  _mat
>ntyp = 2
>na(1) = 8
>na(2) = 8
>nalfa = 5
>magn = .true.
>filepos = 'pos_nio_r16'
>back = 'no'
>filednda = 'file.nio.r16'
>n1 = 5
>n2 = 5
>n3 = 5
>  
> 
> 
> 
> 
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o  o
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[Pw_forum] DFT+U: input for resp_mat.f90

[Matteo Cococcioni]

dear  Masoud,

let me just add a brief explanation of the input below.
>   
>> Thanks in advance,
>> Masoud Aryanpour
>>
>> Department of Geosciences
>> Penn State University
>>
>>
>> === resp_mat.in 
>>  _mat
>>ntyp = 2  # of atomic types of which you are computing U
>>na(1) = 8 # of atoms of type 1 etc
>>na(2) = 8
>>nalfa = 5
>>magn = .true. # use this only if two atoms sit in crystallographically 
>> equivalent positions but have   different magnetization: example the two 
>> kinds of Ni in NiO. in this case, in the pos_nio_r16 file you should specify 
>> (sign of) the magnetization after the crystalline coordinates of each atom: 
>> 1, -1 or 0
>> 
>>filepos = 'pos_nio_r16'  # this file should contain the three unit cell 
>> vectors atomic crystal coordinates in the same order as decleared above 
>> (first type first, etc)
>>back = 'no'   # the response matrices are not constrained to have 
>> vanishing row or column sums
>>filednda = 'file.nio.r16' # contains a list of file names containing n vs 
>> alpha for various atoms. of course the order of atoms must be compatible 
>> with the order of species as well 
>>n1 = 5   # size of the extrapolatin supercell
>>n2 = 5
>>n3 = 5
>>  
>> 

please read PRB 71, 35105

regards,

Matteo
>> 
>>
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>> Pw_forum at pwscf.org
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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 9056Fax +1 612 626 7246
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[Pw_forum] DFT+U: input for resp_mat.f90

[Masoud Aryanpour]

Dear PW forum,

I am following the presentations and exercises of Summer School in Santa
Barbara for the calculation of parameter U.
For the NiO example, all the calculations for the linear response of the
system were finished normally.

Next step: ./grepalfa_nio_r16   extracts and stores occupations versus the
perturbations without any error.

The final step, which is using program r.x to compute U fails: ./r.x <
resp_mat.in leads to a crash.

As the first guess the problem might be with the input file
resp_mat.in(copied below). So I am wondering if there is any  related
document other
than "Handson_ldau.pdf" , or link, or help file that explains the keywords
used.

Thanks in advance,
Masoud Aryanpour

Department of Geosciences
Penn State University


=== resp_mat.in
 _mat
   ntyp = 2
   na(1) = 8
   na(2) = 8
   nalfa = 5
   magn = .true.
   filepos = 'pos_nio_r16'
   back = 'no'
   filednda = 'file.nio.r16'
   n1 = 5
   n2 = 5
   n3 = 5
 
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