[Wien] Core separation energy RMT, please let us know the values
Dear wien2k users: Thank you for kind replies from Dr. Rocquefelte and Dr. Cottenier. When we begin to start wien2k for zinc oxide, the R0 value for zinc is set to 0.0001. This is the problem. We asked the installation of wien2k to computer company, and I cannot know how the R0 value is modified for our calculations. Please let us know whether we should edit an initial setting file for R0 value or not and whether our wien2k installation was not complete or not. Thank you. Dr. Yasuo Izumi | WARNING: R0 for atom -1 Z = 30.00 too big! | | This part of the warning is not related to RMT and the separation | energy. See http://www.wien2k.at/reg_user/faq/r0.html . | | Stefaan | ___ | Wien mailing list | Wien at zeus.theochem.tuwien.ac.at | http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dr. Yasuo Izumi Department of Chemistry Graduate School of Science, Chiba University Yayoi 1-33, Inage-ku, Chiba 263-8522, Japan Phone +81-43-290-3696 FAX+81-43-290-2783 Electronic mail yizumi at faculty.chiba-u.jp Website http://cat.chem.chiba-u.jp/index_Eng.html
[Wien] Reg: k-point parallel submission of script to the HPC
Dear Prof. Peter Blaha and Wien2k users, We are trying to submit k-point parallelization jobs to HPC through script file (qsub case.sh). It is showing job ID but it is not running (not showing any error). This mail I posted to wien2k user list earlier also but I didn't solved the problem yet. Please can any one help me regarding this. We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC. We have Intel 10 version Fortran compiler in our machine. Here I am attaching the script file. Thanking you Regards G.Shwetha shwetha.gummula at gmail.com On Tue, Mar 6, 2012 at 9:33 PM, shwetha gummula shwetha.gummula at gmail.comwrote: On Tue, Mar 6, 2012 at 8:01 PM, pascal boulet pascal.boulet at univ-amu.frwrote: Dear G.Shwetha , I might be wrong but the command in TiN.sh to submit the calculation looks wrong. My feeling is that you should substitute : $WIENROOT/run_lapw -p -NI -ec .001 -I for: echo $WIENROOT run_lapw -p -NI -ec .001 -I Best regards Pascal On 06/03/2012 10:27, shwetha gummula wrote: Dear P.Blaha and Wien2k Users, We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC. We have Intel 10 version Fortran compiler in our machine. We are trying to submit the job using the PBS Script file for k-point parallelization. When we submitting the job using qsub case.sh, it is giving the job ID but in the status it is not showing any job ID (when we give the command qstat). It is creating the machine file but it is not showing any error in the error file and output file (it is not creating any other files). I just want to know whether the job is running or not, or whether it is problem with my script file? But when I submit with the command mode on the terminal like : giving run_lapw -ec 0.1 it is working and creating other files. Please, Can any one help to solve this problem. Here I'm attaching the script file. Thanking You G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Pascal Boulet, PhD, computational chemist Aix-Marseille Universit? Laboratoire MADIREL Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+33) (0)413.55.18.10 Fax. (+33) (0)413.55.18.50 ** pascal.boulet at univ-amu.fr ** https://sites.google.com/a/univ-provence.fr/pb-comput-chem %% * * Anglais * Fran?ais * Anglais * Fran?ais javascript:void(0); ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dear Pascal and Wien2k users, Thank you for your reply. We already tried by substituting echo $WIENROOT run_lapw -p -NI -ec .001 by $WIENROOT/run_lapw -p -NI -ec .001 -I but no change we observed. Thanking you Regards G.Shwetha shwetha.gummula at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120309/64b1c931/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: TiN.sh Type: application/x-sh Size: 1200 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120309/64b1c931/attachment.bin
[Wien] Core separation energy RMT, please let us know the values
When you create your structure file you should specify the correct name of the atoms (Zn, O) and not the atomic number (Z). This problem has been reported many times and leads to incorrect R0 values. I recommend you to regenerate the structure file using on of these two strategy: 1/ by hand using the w2web interface and typing the exact name of the atoms and without specifying Z. Wien2k will define Z automatically based on the name of the atom. 2/ use a cif file - execute cif2struct conversion -- It will provides a correct struct file. Regards Xavier On 03/09/2012 04:38 AM, wrote: Dear wien2k users: Thank you for kind replies from Dr. Rocquefelte and Dr. Cottenier. When we begin to start wien2k for zinc oxide, the R0 value for zinc is set to 0.0001. This is the problem. We asked the installation of wien2k to computer company, and I cannot know how the R0 value is modified for our calculations. Please let us know whether we should edit an initial setting file for R0 value or not and whether our wien2k installation was not complete or not. Thank you. Dr. Yasuo Izumi | WARNING: R0 for atom -1 Z = 30.00 too big! | | This part of the warning is not related to RMT and the separation | energy. See http://www.wien2k.at/reg_user/faq/r0.html . | | Stefaan | ___ | Wien mailing list | Wien at zeus.theochem.tuwien.ac.at | http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dr. Yasuo Izumi Department of Chemistry Graduate School of Science, Chiba University Yayoi 1-33, Inage-ku, Chiba 263-8522, Japan Phone +81-43-290-3696 FAX+81-43-290-2783 Electronic mail yizumi at faculty.chiba-u.jp Website http://cat.chem.chiba-u.jp/index_Eng.html ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Reg: k-point parallel submission of script to the HPC
You already got the answer previously: The line: echo $WIENROOT run_lapw -p -NI -ec .001 -I does not execute anything. Try out such a line in a terminal window. If you want to use a supercomputer, you need to learn some basic Linux. Who wrote the nice script ? He should be able to teach you the meaning of each line. Am 09.03.2012 05:44, schrieb shwetha gummula: Dear Prof. Peter Blaha and Wien2k users, We are trying to submit k-point parallelization jobs to HPC through script file (qsub case.sh). It is showing job ID but it is not running (not showing any error). This mail I posted to wien2k user list earlier also but I didn't solved the problem yet. Please can any one help me regarding this. We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC. We have Intel 10 version Fortran compiler in our machine. Here I am attaching the script file. Thanking you Regards G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com On Tue, Mar 6, 2012 at 9:33 PM, shwetha gummula shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com wrote: On Tue, Mar 6, 2012 at 8:01 PM, pascal boulet pascal.boulet at univ-amu.fr mailto:pascal.boulet at univ-amu.fr wrote: Dear G.Shwetha , I might be wrong but the command in TiN.sh to submit the calculation looks wrong. My feeling is that you should substitute : $WIENROOT/run_lapw -p -NI -ec .001 -I for: echo $WIENROOT run_lapw -p -NI -ec .001 -I Best regards Pascal On 06/03/2012 10:27, shwetha gummula wrote: Dear P.Blaha and Wien2k Users, We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC. We have Intel 10 version Fortran compiler in our machine. We are trying to submit the job using the PBS Script file for k-point parallelization. When we submitting the job using qsub case.sh, it is giving the job ID but in the status it is not showing any job ID (when we give the command qstat). It is creating the machine file but it is not showing any error in the error file and output file (it is not creating any other files). I just want to know whether the job is running or not, or whether it is problem with my script file? But when I submit with the command mode on the terminal like : giving run_lapw -ec 0.1 it is working and creating other files. Please, Can any one help to solve this problem. Here I'm attaching the script file. Thanking You G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Pascal Boulet, PhD, computational chemist Aix-Marseille Universit? Laboratoire MADIREL Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+33) (0)413.55.18.10 Fax. (+33) (0)413.55.18.50 ** pascal.boulet at univ-amu.fr mailto:pascal.boulet at univ-amu.fr ** https://sites.google.com/a/univ-provence.fr/pb-comput-chem %% * * Anglais * Fran?ais * Anglais * Fran?ais javascript:void(0); ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dear Pascal and Wien2k users, Thank you for your reply. We already tried by substituting echo $WIENROOT run_lapw -p -NI -ec .001 by $WIENROOT/run_lapw -p -NI -ec .001 -I but no change we observed. Thanking you Regards G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at
[Wien] Reg: k-point parallel submission of script to the HPC
by substituting echo $WIENROOT run_lapw -p -NI -ec .001 by $WIENROOT/run_lapw -p -NI -ec .001 -I but no change we observed. Thanking you Regards G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.**comshwetha.gummula at gmail.com __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120309/dcba1c3b/attachment.htm
[Wien] Reg: k-point parallel submission of script to the HPC
Aix-Marseille Universit? Laboratoire MADIREL Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+33) (0)413.55.18.10 Fax. (+33) (0)413.55.18.50 ** pascal.boulet at univ-amu.fr mailto:pascal.boulet at univ-amu.fr mailto:pascal.boulet at univ-amu.fr mailto:pascal.boulet at univ-amu.fr ** https://sites.google.com/a/univ-provence.fr/pb-comput-chem %% * * Anglais * Fran?ais * Anglais * Fran?ais javascript:void(0); ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dear Pascal and Wien2k users, Thank you for your reply. We already tried by substituting echo $WIENROOT run_lapw -p -NI -ec .001 by $WIENROOT/run_lapw -p -NI -ec .001 -I but no change we observed. Thanking you Regards G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at mailto:blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120309/dc9f6aca/attachment.htm
[Wien] Reg: k-point parallel submission of script to the HPC
* Anglais * Fran?ais javascript:void(0); ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto: Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dear Pascal and Wien2k users, Thank you for your reply. We already tried by substituting echo $WIENROOT run_lapw -p -NI -ec .001 by $WIENROOT/run_lapw -p -NI -ec .001 -I but no change we observed. Thanking you Regards G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120309/f62ff7f3/attachment.htm
[Wien] A question regarding magnetic/spin calculation in Wien2k please
If you start from a ferromagnetic situation, you will converge towards a ferromagnetic state (I never encounter other situations). However, it does not mean that you will find the global minimum in terms of magnetic structure. It simply means that you have converged the electronic density related to the ferromagnetic configuration of your system (It will be a local minimum - a metastable situation). To know which magnetic structure is the more stable, you should try different magnetic ordering, or at least one ferromagnetic situation and few antiferromagnetic situations (if possible). Then by comparing the total energy of the different situations you will see which one is the more stable. In the other hand, another way to estimate the magnetic interactions in a system is to estimate the magnetic exchange couplings, J(ij), using a mapping analysis (based on energy differences between different magnetic orders). It will give you the nature of the magnetic interaction in all directions and will help you to figure out what is the fundamental magnetic state of your system. Best Regards Xavier On 03/09/2012 04:55 PM, Qiwen YAO wrote: Dear all, May I ask: is it correct to assume that the WIEN2k code will Optimizes the spin structure of a stucture/cell in ground state if, I choose spin-polarized calculation for the structure/cell from the beginning? What I mean is: for a compound, I only suspecting that it is magnetic and I have to include spin-polarization in the calculation, but I don't know wheather it is ferromagnetic, perfect-antiferromagentic or canted antiferromagnetic or even a mixed state of the magnetic status, so I would just do a spin-polarized calculation (selecting all the atoms in the cell to be spin-up from the beginning), then the resulting converged spin state would be the loweset energy state of the compound? - if that is a yes then it i s basically the case that, Wien2k sort it out itself and practically it was an Optimized spin structure for the compound in the ground state? Thank you for your time. Kind regards, Qiwen ** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 ** ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] A question regarding magnetic/spin calculation in Wien2k please
Actually I have come across several cases where I started with a ferromagnetic state and it converged to non-magnetic or even antiferromagnetic, or the opposite. It does take a long time for it to change, so as Xavier says it is probably better to start from different minima. Note: the atomic positions can couple in to the spin-state, so you may need to do a full minimization not just a single set of atomic positions. On Fri, Mar 9, 2012 at 10:12 AM, Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr wrote: If you start from a ferromagnetic situation, you will converge towards a ferromagnetic state (I never encounter other situations). However, it does not mean that you will find the global minimum in terms of magnetic structure. It simply means that you have converged the electronic density related to the ferromagnetic configuration of your system (It will be a local minimum - a metastable situation). To know which magnetic structure is the more stable, you should try different magnetic ordering, or at least one ferromagnetic situation and few antiferromagnetic situations (if possible). Then by comparing the total energy of the different situations you will see which one is the more stable. In the other hand, another way to estimate the magnetic interactions in a system is to estimate the magnetic exchange couplings, J(ij), using a mapping analysis (based on energy differences between different magnetic orders). It will give you the nature of the magnetic interaction in all directions and will help you to figure out what is the fundamental magnetic state of your system. Best Regards Xavier On 03/09/2012 04:55 PM, Qiwen YAO wrote: Dear all, May I ask: is it correct to assume that the WIEN2k code will Optimizes the spin structure of a stucture/cell in ground state if, I choose spin-polarized calculation for the structure/cell from the beginning? What I mean is: for a compound, I only suspecting that it is magnetic and I have to include spin-polarization in the calculation, but I don't know wheather it is ferromagnetic, perfect-antiferromagentic or canted antiferromagnetic or even a mixed state of the magnetic status, so I would just do a spin-polarized calculation (selecting all the atoms in the cell to be spin-up from the beginning), then the resulting converged spin state would be the loweset energy state of the compound? - if that is a yes then it i s basically the case that, Wien2k sort it out itself and practically it was an Optimized spin structure for the compound in the ground state? Thank you for your time. Kind regards, Qiwen ** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 ** ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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] Reg: k-point parallel submission of script to the HPC
at univ-amu.fr mailto:pascal.boulet at univ-amu.fr ** https://sites.google.com/a/univ-provence.fr/pb-comput-chem %% * * Anglais * Fran?ais * Anglais * Fran?ais javascript:void(0); ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto: Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dear Pascal and Wien2k users, Thank you for your reply. We already tried by substituting echo $WIENROOT run_lapw -p -NI -ec .001 by $WIENROOT/run_lapw -p -NI -ec .001 -I but no change we observed. Thanking you Regards G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120309/4b106793/attachment.htm
[Wien] A question regarding magnetic/spin calculation in Wien2k please
and not to forget, if the symmetry of the structure you use does not allow for antiferromagnetism then you will not find it. NOTE: Symmetry is everything Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 9. M?rz 2012 18:13 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] A question regarding magnetic/spin calculation in Wien2k please Actually I have come across several cases where I started with a ferromagnetic state and it converged to non-magnetic or even antiferromagnetic, or the opposite. It does take a long time for it to change, so as Xavier says it is probably better to start from different minima. Note: the atomic positions can couple in to the spin-state, so you may need to do a full minimization not just a single set of atomic positions. On Fri, Mar 9, 2012 at 10:12 AM, Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr wrote: If you start from a ferromagnetic situation, you will converge towards a ferromagnetic state (I never encounter other situations). However, it does not mean that you will find the global minimum in terms of magnetic structure. It simply means that you have converged the electronic density related to the ferromagnetic configuration of your system (It will be a local minimum - a metastable situation). To know which magnetic structure is the more stable, you should try different magnetic ordering, or at least one ferromagnetic situation and few antiferromagnetic situations (if possible). Then by comparing the total energy of the different situations you will see which one is the more stable. In the other hand, another way to estimate the magnetic interactions in a system is to estimate the magnetic exchange couplings, J(ij), using a mapping analysis (based on energy differences between different magnetic orders). It will give you the nature of the magnetic interaction in all directions and will help you to figure out what is the fundamental magnetic state of your system. Best Regards Xavier On 03/09/2012 04:55 PM, Qiwen YAO wrote: Dear all, May I ask: is it correct to assume that the WIEN2k code will Optimizes the spin structure of a stucture/cell in ground state if, I choose spin-polarized calculation for the structure/cell from the beginning? What I mean is: for a compound, I only suspecting that it is magnetic and I have to include spin-polarization in the calculation, but I don't know wheather it is ferromagnetic, perfect-antiferromagentic or canted antiferromagnetic or even a mixed state of the magnetic status, so I would just do a spin-polarized calculation (selecting all the atoms in the cell to be spin-up from the beginning), then the resulting converged spin state would be the loweset energy state of the compound? - if that is a yes then it i s basically the case that, Wien2k sort it out itself and practically it was an Optimized spin structure for the compound in the ground state? Thank you for your time. Kind regards, Qiwen ** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 ** ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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 at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
