Re: [Wien] Diference in EFG values
Hello Stefaan and Muhammad From the Wien2k UG, chapter 7.1 on lapw0, I take it that Wien2k calculates the potential, and from that the EFG, from the TOTAL electron density. For lapw0 explicitely including interstitials, for the decomposition in lapw2 (chapter 7.7) explicitely only the electron density in the atomic sphere. So as a reminder to Muhammad there may appear (minor) differences within Wien2k between the two methods. But in my understanding both calculations in Wien2k always include core, semi-core, and valence electrons (within the atomic sphere)? The difference to VASP can then occure because that code only considers core states for the EFG? Best regards, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 15.09.2015 13:55, schrieb Stefaan Cottenier: According to my understanding, core-state with tag F are valence states. AM I right? If yes then why it is taking 3P states as valence states? The valence electrons for Co are 3d7, 4s2. You use the words 'valence electrons' in the traditional 'chemical' way as states outside the noble gas core. In the context of the DFT, the term 'valence electrons' refers to all states that are not forced to behave as in a free atom (i.e. they allow to feel the presence of the surrounding crystal). You cannot avoid to use Co-3p as valence states with wien2k, the numerics would break down if you didn't. Your output shows that wien2k has Co-3s and Co-3p as valence states, whereas vasp considers these as core states (i.e. they will not contribute to the EFG in vasp). Co-3s will never contribute to the EFG (spherical), whereas Co-3p could (albeit not very likely). First consider the suggestion by Peter Blaha: make sure you have identical XC-functionals in both codes, and inspect whether all magnetic moments and the DOS and band structure pictures agree for both codes. If that is all right, then use the procedure to which I refered in my previous post to isolate the EFG contribution of Co-3p. If that is nearly zero, I don't know what is going on. If it would be equal to the vasp-wien2k difference, then you have found the origin of your problem. Stefaan ___ 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 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] need your help please
Hello Sikander, you might want to read some introductionary chapter of your favorite book on statistical physics or on thermodynamics ... My first try at a short answer would be: Calculate microscopic properties from a proper Hamiltonian and density matrix for the system. Calculate macroscopic properties from ensemble averages of these. I hope this does not add to your confusion, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 15.09.2015 10:20, schrieb sikander Azam: Resp. all I am confused a bit that the Properties like, Electronic structure, optical and thermoelectric properties are microscopic or macroscopic properties. 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 ___ 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] Diference in EFG values
From the Wien2k UG, chapter 7.1 on lapw0, I take it that Wien2k calculates the potential, and from that the EFG, from the TOTAL electron density. For lapw0 explicitely including interstitials, for the decomposition in lapw2 (chapter 7.7) explicitely only the electron density in the atomic sphere. So as a reminder to Muhammad there may appear (minor) differences within Wien2k between the two methods. Exactly. This is the difference between the :EFGxxx (total) and :VZZxxx (in sphere) labels. But in my understanding both calculations in Wien2k always include core, semi-core, and valence electrons (within the atomic sphere)? Yes, that's what I think too. The difference to VASP can then occure because that code only considers core states for the EFG? The opposite. VASP uses only valence states for the EFG (I think). If there would be a sizeable 3p contribution for Co, then VASP would miss it. We observed such sizeable 5p core contributions to the EFG in lanthanides, where the core anisotropy was induced by the 4f anisotropy (http://dx.doi.org/10.1103/PhysRevB.77.155101, Table II). No idea whether a related mechanism could be at work for Co in this crystal (I doubt), but if all obvious other explanations fail it is worth trying (@Muhammad : there is not much more to explain, take the pdf quoted before, understand the example on page 9, and apply it to your own case). Stefaan ___ 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] Serial installation of WIENncm
Dear Fecher, I have successfully compiled the WIENncm by removing module.o from OBJS1 = .. . But when I ran the example of uo2, it shows the following error message. lapw1c': malloc(): memory corruption: 0x020441b0 *** -- best wishes Subhasis ___ 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
