Dear Pro. Gerhard Yes I read it. Actually I wanted to know whether it needs to use " runsp lapw -orb -so " when I do volume optimization too. Because before I do volume opt. I followed1. run[sp]_lapw : for normal scf with sp then saved with " save_lapw 2. I added SO with "initso_lapw" and " runsp_lapw -so" and saved3. LDA+U with "runsp lapw -orb -so"
Next thing I want is to do volume optimization. But I am not sure whether I needs to use orb/so since I already added them? Or can I go directly to volume optimization with "runsp lapw -orb -so" skipping the three steps I mentioned above. I am sorry for my basic questions. Your answer helps me to do this correct. Thank you in advance Chami On Thursday, January 12, 2017 2:08 PM, "Fecher, Gerhard" <fec...@uni-mainz.de> wrote: Did you read the manual ? Which switches do you need for LDA + U etc. calculations ? Why don't you use them ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shaymlal dayananda [kcsdayana...@yahoo.com] Gesendet: Donnerstag, 12. Januar 2017 19:58 An: firstname.lastname@example.org Betreff: [Wien] How to do volume optimization with HUbbard-U+SO+SP Dear Developers and WIEN2k users I am quite new to WIEN2k code even though have tried examples and have some basic idea how to use it. I need your help to solve my problem regarding a Hubbard U calculation. I tried to include hubbard-U correction in the volume optimization of U2Mo, an inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 and 6 eV) values to see how it affect to the lattice constant. I followed the following steps as in NiO example. 1. Normal SCF with spin polarization(SP) with GGA 2. then Scf+SP+U 3. then SCF+SP+U+SO 4. Next I did volume optimization and got the V0 for all the U up to 6 eV. But my problem is , I get the same lattice parameter for all the different U values which I was not expected. I am not sure whether my procedure is wrong. In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure whether this is the right command to include all SP+U+SO in the volume optimization) I appreciate if someone could advice me on this. Thank you Chami PhD candidate Kyushu University _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/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://firstname.lastname@example.org/index.html