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converting band file to GNUBAND,BANDDAT1 file Date: 2016/08/03 12:41 Name: RG hello , Could you explain the conversion of band file to GNUBAND and BANDDAT1 file. I have converted the files but the output seems to have different data than the .Band file the issues i am facing are : 1. how to correlate the the band and the BANDDAT1 data. What is the conversion formula ? 2. some errors occur in the output on converting the files. how to ensure that the data we get after converting from .Band to .BANDDAT1 does not have any difference. ( in terms of the number of x , y points not being the same as the original file ) any help in this regard is highly appreciated.

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Re: converting band file to GNUBAND,BANDDAT1 file ( No.1 ) Date: 2016/08/03 13:48 Name: T. Ozaki Hi, The Band file stores the chemical potential, and eigenvalues on the chosen k-paths, and the bandgnu13 converts the eigenvalues relative to the chemical potential in eV unit. The corresponding routine generating the Band file is Band_DFT_kpath.c. I think that you can easily trace lines stating from "write a file" in the file. I am wondering What kind of error you have in converting the file. Regards, TO Re: converting band file to GNUBAND,BANDDAT1 file ( No.2 ) Date: 2016/08/03 14:43 Name: RG hello sir, i had posted the detailed query a few days ago. http://www.openmx-square.org/forum/patio.cgi?mode=view&no=1985 but on not getting a reply i thought to rephrase the doubt in a new thread. could you look at the query in this link. Re: converting band file to GNUBAND,BANDDAT1 file ( No.3 ) Date: 2016/08/03 15:10 Name: T. Ozaki Hi, As posted before, the bandgnu13 converts eigenvalues in Hartree unit stored in the Band file into eigenvalues relative to the chemical potential in eV unit. Of course, the format of the BANDDAT1 file is adjusted so that gnuplot can read properly. Regards, TO

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