I need to know how to determine KPointAndWeight to fill out the input .hsd file.Anybody know about this? your consideration is highly appreciated.
Thank you but you know about the other parameters actually I am working on fulgides in solid state calculation .Reply is highly appreciated.
For periodic calculations you probably want to check convergence of your desired property with respect to kpoints.
E.g. if you want to optimize lattice constants + coordinates, increase the kpoint grid until you are happy with the convergence within a certain limit (1% of lattice parameters, 0.01 A for coordinates ??)
Thank you T. P M Goumans ,but I like to have an example if you can make a one it will be a great way to understand
I have never used DFTB+.
But perhaps you can make an example yourself. Build bulk Silicon and see how the band gap is affected by kpoints. Or optimize the lattice of quartz ....
So you need more iterations. Isn't there a DFTB+ community with a mailing list or forum you could consult?
Thank you every much for your consideration ,There is but I put this problem a week ago but nothing as a reply ,You know anyone using DFTB+ ..?
No but if you want to try out DFTB in the ADF modeling suite we can give you support for that.
Dear colleagues,
who have proved convergence of DFT in common or some specific cases?
T. P M Goumans,Thanks again for your consideration, I will keep on looking that and bring up as soon as possible
Eugene F Kislyakov, Sorry sir I can not follow your statement since I am a novice who is using DFTB+ for the first time.I request to have it in little more descriptive .
Dear Iresh,
In principle you dont need to use any implementation of kpoints in dftb+, the program will create a big unit cell internally when you dont switch on the periodicity flag. So when you want to calculate the molecular properties of a system just give the coordinates in cartesian and try to move your molecule top the Center of Mass in any visualization program. I hope this helps you
regards
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