confused about the parameter of "getden"  [SOLVED]

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confused about the parameter of "getden"

Postby ucsdmavrl » Fri Jan 13, 2017 2:14 am

Dear ABINIT developers and users,

I am quite confused about the flag of "getden", though I have gone over the ABINIT doc for this parameter many times.
I do not understand the difference between positive (say, 1) and -1. In particular, what is the purpose to use a positive getden?
Could you pls explain it a bit?

The other question is that when I used getden = -1 for band structure calculation, I have the following problem

"The list of kpoints does not represent a homogeneous sampling of the BZ
Kpoint weights should sum up to one while sum_weights is 67.000"

when using abipy(developed by gmatteo) to deal with the data. I know it might be not appropriate to ask abipy question here, but I do hope you can help me to check my input for Band Structure calculations to make sure that I did not make mistakes.

Thanks,

Ben
Attachments
Ba3Si6N2O12-Eu0_band.in
Input file
(7.75 KiB) Downloaded 174 times
Ba3Si6N2O12-Eu0_band.out
Output file
(829.39 KiB) Downloaded 173 times
ucsdmavrl
 
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Re: confused about the parameter of "getden"  [SOLVED]

Postby ebousquet » Fri Jan 13, 2017 12:37 pm

Dear Ben,
I don't know about the abipy error but for the getden it just refers to which dataset you want to read the density file (_DEN). If it is equal to -1 then it will read the DEN file from the previous dataset calculation, if it is -2, from the 2nd previous dataset, etc. If you put positive value it will read the DEN file from the dataset number given by getden, for example, if you put getden=2 it will read the DEN file from dataset 2, if you put getden=5 it will read the DEN file from dataset 5, etc. If you specify a getden that does not correspond to an existing DEN file then it will not read any density file.
Best wishes,
Eric
ebousquet
 
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Location: University of Liege, Belgium

Re: confused about the parameter of "getden"

Postby ucsdmavrl » Fri Jan 13, 2017 6:46 pm

ebousquet wrote:Dear Ben,
I don't know about the abipy error but for the getden it just refers to which dataset you want to read the density file (_DEN). If it is equal to -1 then it will read the DEN file from the previous dataset calculation, if it is -2, from the 2nd previous dataset, etc. If you put positive value it will read the DEN file from the dataset number given by getden, for example, if you put getden=2 it will read the DEN file from dataset 2, if you put getden=5 it will read the DEN file from dataset 5, etc. If you specify a getden that does not correspond to an existing DEN file then it will not read any density file.
Best wishes,
Eric


Thanks for your explanations. It clears all things. I will try to contact abipy developers for help.
ucsdmavrl
 
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