Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP
You write "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) " When you realised that the results of the calculations are the same for all U, did you check the dayfile whether or not the programms orb, lapwdm, and lapwso were running ? Did you check the output files e.g. case.outputorbup/dn etc. or the scffiles e.g. case.scf, case.scfso etc. ? ... and when I see your command "runsp_lapw -ec 0.0001 -fc 1" my question to you is Which switches do you need for LDA + U etc. calculations ? Why don't you use them ? If you don't tell the program what you like it to do, it will not do it. "But I am not sure whether I needs to use orb/so since I already added them?" ==> "runsp_lapw -ec 0.0001 -fc 1" ==> NO you did not, why ? Maybe you should answer my questions to draw your conclusion. 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 22:01 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP 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 followed 1. 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 saved 3. 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" 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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von shaymlal dayananda [kcsdayana...@yahoo.com<mailto:kcsdayana...@yahoo.com>] Gesendet: Donnerstag, 12. Januar 2017 19:58 An: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> 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<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILI
Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP
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" 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: wien@zeus.theochem.tuwien.ac.at 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://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] How to do volume optimization with HUbbard-U+SO+SP
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: wien@zeus.theochem.tuwien.ac.at 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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
