Gracias, Thank you, I will check it. Pablo
________________________________ There is a brief mention on p71 of the UG, which is a bit condensed. So, some details. As has been stated many times on this list, the appropriate RKMAX depends upon the RMT & the desired accuracy. In addition, the k-mesh should be that which gives an appropriate density in reciprocal space. Also gmax should be different for small RMTs such as H. The new init_lapw in the default batch mode attempts to set reasonable numbers by checking the RMTs and the cell size. You can adjust this using -prec X as described in the UG. The old 7 & 1000 was never "right". -- Professor Laurence Marks (Laurie) Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu<http://www.numis.northwestern.edu> "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Mon, Jul 17, 2023, 13:43 delamora <delam...@unam.mx<mailto:delam...@unam.mx>> wrote: In this version there are changes, where I can find about them? For example, in Gd_1.25 Sr_0.75 Ni O_4 after "init" I got R-MT*K-MAX=5.96 GdSrNiO4-3.klist; 1 2 2 7 28 8.0 -7.0 1.5 147 k, div: ( 7 7 2) 2 2 6 7 28 8.0 **** 16 14 14 7 28 2.0 END ---- is 5.96 and 147 a good quality calculation? Before I thought it was 7 and 1000 Saludos Pablo _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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