[Wien] Strucutre Optimization with SO and GGA+U
Dear All, I was working on a heavy material BaPm2O4. I am wondering about the standard procedure in doing structure optimization (both internal and external) with SO and U. I've been trying to look up some info. on the forum but still don't quite get it. Do I need to use init_so before doing 'x optimize'? Is that possible to do force minimization with SO?? Thanks! Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu ___ 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] Strucutre Optimization with SO and GGA+U
You cannot do force optimization with SO, it does not work (Pulay corrections not implemented). On Thu, Dec 19, 2013 at 1:08 PM, Jifeng Sun s...@magnet.fsu.edu wrote: Dear All, I was working on a heavy material BaPm2O4. I am wondering about the standard procedure in doing structure optimization (both internal and external) with SO and U. I've been trying to look up some info. on the forum but still don't quite get it. Do I need to use init_so before doing 'x optimize'? Is that possible to do force minimization with SO?? Thanks! Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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] lapw2 question
Hello, Looking at the User Guide, under the section about lapw2, it appears that the options for running it are x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X -all X Y] but when running DFT+U, I see in the dayfile lapw2 -dn -p -orb (11:37:30) running LAPW2 in parallel mode My question is, when running 'x lapw2 -qtl' or 'x lapw2 -emin xxx' for DOS or electron/spin density of a DFT+U calculation, do we need the -orb flag? And also, I have the same question with regard to calculations with spin-orbit coupling. Is the -so flag needed in that case? Sincerely, Oliver Albertini ___ 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] Strucutre Optimization with SO and GGA+U
Jifeng, remember that the energy associated With spin-orbit, except perhaps for the actinides, is small Compared with other energies in the problem, so you can probably Get reasonable results by simply doing the optimization without spin-orbit, and then include Spin-orbit when you want the electronic structure .BTW what is the PM in BaPmO4? Best, David On 12/19/13 3:52 PM, Jifeng Sun s...@magnet.fsu.edu wrote: Dear Prof. Marks, Thank you for your reply! That means it is impossible to get reasonable results from WIEN2K if I really want to do structure optimization (atomic positions) for heavy materials. Is that right? Thanks! Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu - Original Message - From: Laurence Marks l-ma...@northwestern.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Thursday, December 19, 2013 2:54:56 PM Subject: Re: [Wien] Strucutre Optimization with SO and GGA+U You cannot do force optimization with SO, it does not work (Pulay corrections not implemented). On Thu, Dec 19, 2013 at 1:08 PM, Jifeng Sun s...@magnet.fsu.edu wrote: Dear All, I was working on a heavy material BaPm2O4. I am wondering about the standard procedure in doing structure optimization (both internal and external) with SO and U. I've been trying to look up some info. on the forum but still don't quite get it. Do I need to use init_so before doing 'x optimize'? Is that possible to do force minimization with SO?? Thanks! Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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 ___ 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] Strucutre Optimization with SO and GGA+U
After relaxation without SO, one can do one more step: You can safely switch-off SO coupling for the O atoms and then can still optimize their positions. Just constrain the positions of the atoms where SO is active in case.inM. PS: To my experience, 5d compounds (in particular in the middle, like Os, Ir ...) are rather sensitive to SO and eg. soft-phonon behavior may depend on SO. I don't know about Pm (Pu ??) Am 19.12.2013 21:59, schrieb Parker, David S.: Jifeng, remember that the energy associated With spin-orbit, except perhaps for the actinides, is small Compared with other energies in the problem, so you can probably Get reasonable results by simply doing the optimization without spin-orbit, and then include Spin-orbit when you want the electronic structure .BTW what is the PM in BaPmO4? Best, David On 12/19/13 3:52 PM, Jifeng Sun s...@magnet.fsu.edu wrote: Dear Prof. Marks, Thank you for your reply! That means it is impossible to get reasonable results from WIEN2K if I really want to do structure optimization (atomic positions) for heavy materials. Is that right? Thanks! Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu - Original Message - From: Laurence Marks l-ma...@northwestern.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Thursday, December 19, 2013 2:54:56 PM Subject: Re: [Wien] Strucutre Optimization with SO and GGA+U You cannot do force optimization with SO, it does not work (Pulay corrections not implemented). On Thu, Dec 19, 2013 at 1:08 PM, Jifeng Sun s...@magnet.fsu.edu wrote: Dear All, I was working on a heavy material BaPm2O4. I am wondering about the standard procedure in doing structure optimization (both internal and external) with SO and U. I've been trying to look up some info. on the forum but still don't quite get it. Do I need to use init_so before doing 'x optimize'? Is that possible to do force minimization with SO?? Thanks! Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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 ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] lapw2 question
no, you don't need -orb for lapw2 (this is an experimental feature). Yes, of course -so is important if you want the density (or qtls) from a SO-calculation Am 19.12.2013 21:23, schrieb Oliver Albertini: Hello, Looking at the User Guide, under the section about lapw2, it appears that the options for running it are x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X -all X Y] but when running DFT+U, I see in the dayfile lapw2 -dn -p -orb (11:37:30) running LAPW2 in parallel mode My question is, when running 'x lapw2 -qtl' or 'x lapw2 -emin xxx' for DOS or electron/spin density of a DFT+U calculation, do we need the -orb flag? And also, I have the same question with regard to calculations with spin-orbit coupling. Is the -so flag needed in that case? Sincerely, Oliver Albertini ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] Strucutre Optimization with SO and GGA+U
Dear Dr. Blaha, Thank you for your suggestion. Pm is Promethium. Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Thursday, December 19, 2013 4:11:13 PM Subject: Re: [Wien] Strucutre Optimization with SO and GGA+U After relaxation without SO, one can do one more step: You can safely switch-off SO coupling for the O atoms and then can still optimize their positions. Just constrain the positions of the atoms where SO is active in case.inM. PS: To my experience, 5d compounds (in particular in the middle, like Os, Ir ...) are rather sensitive to SO and eg. soft-phonon behavior may depend on SO. I don't know about Pm (Pu ??) Am 19.12.2013 21:59, schrieb Parker, David S.: Jifeng, remember that the energy associated With spin-orbit, except perhaps for the actinides, is small Compared with other energies in the problem, so you can probably Get reasonable results by simply doing the optimization without spin-orbit, and then include Spin-orbit when you want the electronic structure .BTW what is the PM in BaPmO4? Best, David On 12/19/13 3:52 PM, Jifeng Sun s...@magnet.fsu.edu wrote: Dear Prof. Marks, Thank you for your reply! That means it is impossible to get reasonable results from WIEN2K if I really want to do structure optimization (atomic positions) for heavy materials. Is that right? Thanks! Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu - Original Message - From: Laurence Marks l-ma...@northwestern.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Thursday, December 19, 2013 2:54:56 PM Subject: Re: [Wien] Strucutre Optimization with SO and GGA+U You cannot do force optimization with SO, it does not work (Pulay corrections not implemented). On Thu, Dec 19, 2013 at 1:08 PM, Jifeng Sun s...@magnet.fsu.edu wrote: Dear All, I was working on a heavy material BaPm2O4. I am wondering about the standard procedure in doing structure optimization (both internal and external) with SO and U. I've been trying to look up some info. on the forum but still don't quite get it. Do I need to use init_so before doing 'x optimize'? Is that possible to do force minimization with SO?? Thanks! Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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 ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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:
[Wien] lapw1 hangs over nfs
Hello, I am running k-point parallel over nfs, and every few iterations, a k-point process will hang, leaving 'ghost processes' visible under the top command. These processes have 0% cpu utilization. Looking at the error files, the k-point in question will have this type of error: $ cat dnlapw1_22.error Error in LAPW1 'INILPW' - can't open unit: 11 'INILPW' -filename: AgMgOCo.energydn_22 'INILPW' - status: unknown form: formatted 'LAPW1' - INILPW aborted unsuccessfully. 'Unknow' - Unknown signal received However, case.energydn_22 is present, but empty. I suspect that this could be related to network speed. Has anyone had a similar experience? Sincerely, Oliver Albertini ___ 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] holiday season greetings from Bing in China
Dear Stefaan, Time is flying, one more year again! I would take such an opportunity to express my great gratitude to you for your great helps, I really appreciate that! I also feel sorry for the inconveniences I casued for you. I wish you and your family have a cheerful holiday and have a heathly, wealthy and prosperous 2014! Merry Christmas and Happy New Year! All the best wishes to you and your loved ones! Bing ___ 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] lapw1 hangs over nfs
This can happen for slow networks or not well configured ones (not enough NFS daemons, ...) a) k-parallelization makes only sense up to a certain granularity. This means, you cannot expect to make the parallelization faster at a certain level of processors. For instance when you have 100 k-points and parallelization with 20 cores takes 20 seconds for lapw1 (i.e. 5 k-points take just 20 sec/core); for sure in most setups parallelization with 50 cores will be even slower or even fail (from time to time because of network problems). b) One can always reduce network load by defining a SCRATCH directory on the local nodes. These directories must exist and in that case your k-list and processor-list must be compatible (eg. 100 k and 20 cores, but not 16) On 12/19/2013 11:16 PM, Oliver Albertini wrote: Hello, I am running k-point parallel over nfs, and every few iterations, a k-point process will hang, leaving 'ghost processes' visible under the top command. These processes have 0% cpu utilization. Looking at the error files, the k-point in question will have this type of error: $ cat dnlapw1_22.error Error in LAPW1 'INILPW' - can't open unit: 11 'INILPW' -filename: AgMgOCo.energydn_22 'INILPW' - status: unknown form: formatted 'LAPW1' - INILPW aborted unsuccessfully. 'Unknow' - Unknown signal received However, case.energydn_22 is present, but empty. I suspect that this could be related to network speed. Has anyone had a similar experience? Sincerely, Oliver Albertini ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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
