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k-point mesh Date: 2007/05/01 02:06 Name: Peter Dr. Ozaki, How to define number of k-points which are actually used in calculation in spin-polarized case? I think, number of k-points in regular mesh (as implemented in openmx) much more than Monkhorst-Pack (MP) k-point mesh is used. Why don't use MP k-point mesh in OpenMX? Regards, Peter I.

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Re: k-point mesh ( No.1 ) Date: 2007/05/02 18:35 Name: T.Ozaki Hi, Since OpenMX was originally developed for large-scale calculations, we did not take care of an efficient choice of the k-points. At certain stage, we may consider the development. Regards, TO Re: k-point mesh ( No.2 ) Date: 2007/05/02 22:33 Name: JessK Dr. Ozaki, I have a question too. 1) Do you consider to implement a variable cell relaxation in OpenMX? 2) I looked into a source code and see that there is a possibility to write output files in xcrysden format, however, the calling of this function (out_xsf) is disabled. Does it actually work? Regards, jk Re: k-point mesh ( No.3 ) Date: 2007/05/18 00:25 Name: Vasilii Artyukhov Dear Dr. Ozaki, It seems that a minor modification of the code could be very helpful for those of us who need to use k-points. For instance, when a 4x4x4 grid is used, OpenMX permorms the calculation at k-points with coordinates {-0.75, -0.25, 0.25, 0.75}, while it would be a nice idea to use {-0.5, 0.0, 0.5, 1.0}, so that the computational resources are used more efficiently and the high-symmetry points are taken into account. Also, a simplest account of spatial symmetry to factorize equivalent points like (-0.5 0.0 0.0) and (0.5 0.0 0.0) would be very appreciated!

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