[Wien] electron density
Dear Wien2k developers and users 1. How exchange-correlation (r2v) in GGA method differs with r2v and r2v_grr in mBJ method? 2. How to select E-range for lapw2 for electron density? (In other words, is the energy compared to fermi energy?) What's the unit of energy (Ry or eV) here? Thanks Reza Sahmani, University of Mohaghegh, Iran ___ Wien mailing list 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
Re: [Wien] electron density
Hi, If the 1st keyword of the 2nd line in case.in0 is R2V, then the xc-potential is written in case.r2v. This is the same for GGA and mBJ. In addition, for mBJ, lapw0 is called a 2nd time with option -grr to calculate the average of grad(rho)/rho, but case.r2v_grr is not used. For the electron density you can use x lapw2 (-c -up/dn) -all X Y, where X and Y (in Ry) define the energy range (not with respect to Fermi energy). F. Tran On Mon, 4 Aug 2014, mohamadreza sahmani wrote: Dear Wien2k developers and users 1. How exchange-correlation (r2v) in GGA method differs with r2v and r2v_grr in mBJ method? 2. How to select E-range for lapw2 for electron density? (In other words, is the energy compared to fermi energy?) What's the unit of energy (Ry or eV) here? Thanks Reza Sahmani, University of Mohaghegh, Iran ___ Wien mailing list 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
[Wien] (no subject)
Dear All I am facing some problem in two of my compounds, i did the doping in both compounds, when the calculation completed, I checked the band gap with the command grep GAP *.scf which shows the band gap 3.56 and 2.98 eV, but Band structure and density of states plot shows its metallic nature. Now i don't know, Why? with best regards Sikander___ Wien mailing list 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
Re: [Wien] decomposing the ELNES or (DOS)
Use x qtl Check the UG. You can define an arbitrarely oriented coordinate system for each atom, so can specify in-plane and out-of-plane direction and corresponding decomposition. -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 I have a problem for decomposing the ELNES (and DOS) in the crystal structures in monoclinic structure. This problem become more seriously when crystals contain some planar molecule with the different orientations with respect to the each other and to the lattice vectors. I'm studying about the ELNES of an organic molecular crystal, nemely Anthracene, with WIEN2k code. Anthracene unit cell contains two anhracene molecules (consisting of three fused benzene rings, in a linear geometry) placed in a herringbone arrangement the xy plane (shown in the attahed figure) which are then stacked along z direction. It is crystallized in a monoclinic structure with the P21/a symmetry. Lattice parameters are a (angstrom) b c beta (angle between a and c) 8.40 6.049 11.156 124˚.62΄ I have attached its structure file for you, in two view (in the z direction and in the xy-plane). I calculated its ELNES with a 2*2*2 super-cell, with core hole approximation. I want to analysis the p21a.sdlm (attached here) file for ELNES decomposition to its ( l' , m' ) components ( pi and sigma structures), but I have confused. Because the plane of the each molecule is not normal to the a, b or c directions of the unit cell. Therefore, I cannot correctly determine pi components (that should be normal to the hydrocarbon plane) It is; also for sigma component . My mean is: the l'=1 , m'=0 in the case.sdlm cannot be attributed to the pi component and so on, Yes?? This question exists for DOS decomposition, too. Can anyone help me about the correct ELNES and DOS decomposition? ___ Wien mailing list 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
