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Rkmax wien2k manual: >> http://jgx.cloudz.pw/download?file=rkmax+wien2k+manual << (Download)
Rkmax wien2k manual: >> http://jgx.cloudz.pw/read?file=rkmax+wien2k+manual << (Read Online)
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IR ELAST. +. WIEN2k. A Package for calculating elastic tensors of tetragonal. Phases by using second-order derivative with Wien2k Package. User's guide, Elastic Tetragonal_12.1 (Release 11.09.2012). Morteza Jamal Note 1: When you want to rerun job files with modifications in (RKmax, k-mesh, XC- potentials ) call
22 Mar 2011 10 How to run WIEN2k for selected samples. Three test The test cases are the following (where the names correspond to what was called CASE in the rest of this User's Guide). TiC For real production runs the value of RKMAX in case.in1 must be increased and a better (denser) k-mesh should be used.
International Summer School on Computational Quantum Materials. C. H. Yee | Rutgers University. 3. RKMAX: typical values range from 6-9. Wien2k default: RKMAX = 7
rkmax 7.5. kpts 7500. end general. initialization. ecoreval -10.0. orbitals 1 .24243 0. 0 0.054 0.002 CONT 0. 0 -6.813 0.002 CONT 0. 1 0.261 0.002 CONT 0. end orbitals. # LM list for spherical harmonics expansion of charge density. # inside the muffin tin sphere. You probably will have to. # recompile WIEN2K with some
22 Mar 2011 We assume that WIEN2k is properly installed and configured for your site and that you ran userconfig_lapw to adjust your path and environment. (For a detailed description of the installation see chapter 11. This chapter is intended to guide the novice user in the handling of the program package. We will
Check the lattice types in the WIEN2K user guide. lattice H equiv list Be 0.66666667 0.33333333 0.75000000 0.33333333 0.66666667 0.25000000 end equiv list . For instance:: #runwien# rmt 1 1.8/2.0/0.5 kpts 2000,5000,10000 rkmax 7.0/9.0/0.5 would ask for 75 different calculations in which five different values of rmt
WIEN2k. An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties. User's Guide, WIEN2k 17.1 (Release 07/03/2017). Peter Blaha. Karlheinz Schwarz. Georg Madsen. Dieter Kvasnicka. Joachim Luitz. Vienna University of Technology. Institute of Materials Chemistry. Getreidemarkt 9/165-TC.
RKmax stands for the product of the smallest atomic sphere radius RMT times the largest K-vector Kmax (of the plane wave expansion of the wave function). It thus determines the size of the basis set (number of PWs), i.e. the accuracy, but also the amount of necessary computer time. Clearly, larger values lead to more
22 Mar 2011 An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties User's Guide, WIEN2k_10.1 (Release 22.03.2011) Peter Blaha Karlheinz Schwarz Georg Madsen Dieter Kvasnicka Joachim Luitz Vienna University of Technology Inst. of Physical and Theoretical Chemistry
First principles theory, not fit to experiment > results that can point in unanticipated directions. Experiment .. column – need to change for both lines of that state). Can do set-ups like (to lower Rkmax from 7. to maybe 6.5). WIEN2k for O: 0.30 3 0. 0 -1.55 0.002 CONT 0. LAPW. 0 0.30 0.000 CONT 0. +LO. 1 0.30 0.000 CONT
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