Re: [Wien] Help on AFM Structure
Dear Peter, The original structure was a CXZ structure but for the AFM calculations, I made all the multiplicity to be 1 and then after that, running x sgroup lead to the reduction in the symmetry. Ekuma On Monday, January 20, 2014 3:19 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: From where did you get the structure ?? It is really P1 ?? Did you remove the the 1,2,3,.. from Fe1, Fe2,..Ga1,Ga2,... ??? Maybe there is some rounding error in the positions which prevents higher symmetry ?? On 01/20/2014 08:55 AM, Chinedu Ekuma wrote: Dear Peter, The structure is the default structure as obtained from running x sgroup. Best. *C. Ekuma* / / On Monday, January 20, 2014 2:27 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Is there a reason why you did setup this case in P1 symmetry ??? You seem to have Fe18 Ga24, which is the same as Fe3 Ga4 What happens when you remove all labels (1,2,3,... 24) of the atoms ? Wien2k will then find out which atoms are equivalent and which are different by symmetry. Maybe this is even a C-centered monoclinic structure ? Anyway, when you have a structure which has only a few (2-4) nonequivalent Fe positions, then it makes sense to play with magnetic order and compare total energies. You would start in different directories and BEFORE init_lapw run instgen_lapw -ask and specify the desired magnetic order by chosing up or dn for each Fe site (and nm for Ga). For visualisation you may create a struct file where you rename your atoms to Co, Ni,, so that you can distinguish them in xcrysden and then you can see how to arrange the magnetic moments to get them in a specific order. On 01/19/2014 01:41 AM, Chinedu Ekuma wrote: Dear All, I am trying to construct a collinear AFM structure from the attached file. Please, any help will be greatly appreciated. Thanks. *C. Ekuma* ___ 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 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.at mailto:bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ 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 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 -- 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.at WWW: 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___ 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] Help on AFM Structure
Dear Peter, Thanks for the explanations. There were four inequivalent Fe positions in the original structure. Kindly see as attached the original structure. I am a bit confused when you said that I should first play with the magnetic structure in the first symmetry. What happens to the multiplicity? Best. Ekuma On Monday, January 20, 2014 3:32 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: This is the wrong strategy. I expected that it is C-centered. How many Fe positions do you have in CXZ ? Try to play with the magnetic configurations in this symmetry first. Eventually you could give up the C-centering and make the formerly centered-atoms antiferromagnetic to the other ones. Try to visualize the magnetic structures as I told you before. If the magnetism is not know from experiment, you have to make computer experiments, but start with the MOST simple possibilities and then gradually test more complicated ones. On 01/20/2014 09:24 AM, Chinedu Ekuma wrote: Dear Peter, The original structure was a CXZ structure but for the AFM calculations, I made all the multiplicity to be 1 and then after that, running x sgroup lead to the reduction in the symmetry. *Ekuma * / / On Monday, January 20, 2014 3:19 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: From where did you get the structure ?? It is really P1 ?? Did you remove the the 1,2,3,.. from Fe1, Fe2,..Ga1,Ga2,... ??? Maybe there is some rounding error in the positions which prevents higher symmetry ?? On 01/20/2014 08:55 AM, Chinedu Ekuma wrote: Dear Peter, The structure is the default structure as obtained from running x sgroup. Best. *C. Ekuma* / / On Monday, January 20, 2014 2:27 AM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Is there a reason why you did setup this case in P1 symmetry ??? You seem to have Fe18 Ga24, which is the same as Fe3 Ga4 What happens when you remove all labels (1,2,3,... 24) of the atoms ? Wien2k will then find out which atoms are equivalent and which are different by symmetry. Maybe this is even a C-centered monoclinic structure ? Anyway, when you have a structure which has only a few (2-4) nonequivalent Fe positions, then it makes sense to play with magnetic order and compare total energies. You would start in different directories and BEFORE init_lapw run instgen_lapw -ask and specify the desired magnetic order by chosing up or dn for each Fe site (and nm for Ga). For visualisation you may create a struct file where you rename your atoms to Co, Ni,, so that you can distinguish them in xcrysden and then you can see how to arrange the magnetic moments to get them in a specific order. On 01/19/2014 01:41 AM, Chinedu Ekuma wrote: Dear All, I am trying to construct a collinear AFM structure from the attached file. Please, any help will be greatly appreciated. Thanks. *C. Ekuma* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.tuwien.ac.at mailto: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.at mailto:bl...@theochem.tuwien.ac.at mailto:bl...@theochem.tuwien.ac.at mailto:bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.tuwien.ac.at mailto: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 mailto: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
Re: [Wien] Help on AFM Structure
Hi Rocqueflte, Thank you very much for your explanations. Do I repeat it all through in pairs as you showed or just for the Fe1 and Fe2?. My concerns was that due to the structure, I couldn't identify a plane for the AFM. Assuming up is u and down is d, do I just do: ududududud... for the whole Fe in the structure? If this is the case, how then do one differentiate this from other AFM configurations like A-type or bicollinear? Once again, thank you for your time and explanations. C. Ekuma On Sunday, January 19, 2014 2:07 AM, Rocquefelte xavier.rocquefe...@cnrs-imn.fr wrote: Here is one way to do it. Keep the P1 symmetry (if really needed for the AFM collinear magnetic order you need). Generate the file case.inst (input file of lstart created after symmetry). Here I provide the beginning of this file. You can see the electronic configuration of Fe1 and Fe2. Imagine that in your collinear magnetic phase Fe1 and Fe2 are respectively up and down. Thus you must change the case.inst file in the following manner. Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.5 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,0.5 N Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,0.0 N 3,-3,2.5 N 4,-1,1.0 N 4,-1,0.5 N For Ga atoms, if they are non-magnetic (or not far) the best is to start with a non-magnetic atomic configuration as below: Ga Ar 4 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,3.0 N 4,-1,1.0 N 4,-1,1.0 N 4, 1,0.5 N 4, 1,0.5 N Then you must run x lstart, and continue initialization x dstart -up / x dstart -dn ... It will generate the proper collinear magnetic order ... At this stage you don't need to use the option run_afm ... this option is needed only if you cannot keep the magnetic order you have previously defined. More details are available in the userguide and here: http://www.wien2k.at/reg_user/faq/afm.html www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/magnetism.pdf http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Relativity-NCM.pdf Best Regards Xavier Le 1/19/2014 1:41 AM, Chinedu Ekuma a écrit : Dear All, I am trying to construct a collinear AFM structure from the attached file. Please, any help will be greatly appreciated. Thanks. C. Ekuma ___ 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] Help on AFM Structure
Hi Rocqueflte, The experimental magnetic structure is not known. What I wanted to do is to study it in terms of the various AFM structures. However, as I explained before, constructing the various AFM orders is confusing. For example, the Collinear AF, Bicollinear AF, Neel AF, A-type, etc. If you can explain to me how I can achieve this using the structure I attached before, it will be appreciated. From your earlier response, Do I repeat the up and down spins for all the Fe to get the CAF? Once again, thanks for your assistance so far. C. Ekuma On Sunday, January 19, 2014 11:23 AM, Rocquefelte xavier.rocquefe...@cnrs-imn.fr wrote: If you know the experimental magnetic structure, then you must specify the spin state of each iron atoms in accordance. If you don't know the experimental ground state magnetic structure, you will need to try a series of magnetic orderings. In the second case, it must be done with care (same cell and space group) because the energy differences between two magnetic states can be quite small (few meV). Cheers Xavier Le 1/19/2014 2:25 PM, Chinedu Ekuma a écrit : Hi Rocqueflte, Thank you very much for your explanations. Do I repeat it all through in pairs as you showed or just for the Fe1 and Fe2?. My concerns was that due to the structure, I couldn't identify a plane for the AFM. Assuming up is u and down is d, do I just do: ududududud... for the whole Fe in the structure? If this is the case, how then do one differentiate this from other AFM configurations like A-type or bicollinear? Once again, thank you for your time and explanations. C. Ekuma On Sunday, January 19, 2014 2:07 AM, Rocquefelte xavier.rocquefe...@cnrs-imn.fr wrote: Here is one way to do it. Keep the P1 symmetry (if really needed for the AFM collinear magnetic order you need). Generate the file case.inst (input file of lstart created after symmetry). Here I provide the beginning of this file. You can see the electronic configuration of Fe1 and Fe2. Imagine that in your collinear magnetic phase Fe1 and Fe2 are respectively up and down. Thus you must change the case.inst file in the following manner. Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.5 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,0.5 N Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,0.0 N 3,-3,2.5 N 4,-1,1.0 N 4,-1,0.5 N For Ga atoms, if they are non-magnetic (or not far) the best is to start with a non-magnetic atomic configuration as below: Ga Ar 4 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,3.0 N 4,-1,1.0 N 4,-1,1.0 N 4, 1,0.5 N 4, 1,0.5 N Then you must run x lstart, and continue initialization x dstart -up / x dstart -dn ... It will generate the proper collinear magnetic order ... At this stage you don't need to use the option run_afm ... this option is needed only if you cannot keep the magnetic order you have previously defined. More details are available in the userguide and here: http://www.wien2k.at/reg_user/faq/afm.html www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/magnetism.pdf http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Relativity-NCM.pdf Best Regards Xavier Le 1/19/2014 1:41 AM, Chinedu Ekuma a écrit : Dear All, I am trying to construct a collinear AFM structure from the attached file. Please, any help will be greatly appreciated. Thanks. C. Ekuma ___ 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 ___ 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
Re: [Wien] Help on AFM Structure
Dear Peter, The structure is the default structure as obtained from running x sgroup. Best. C. Ekuma On Monday, January 20, 2014 2:27 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Is there a reason why you did setup this case in P1 symmetry ??? You seem to have Fe18 Ga24, which is the same as Fe3 Ga4 What happens when you remove all labels (1,2,3,... 24) of the atoms ? Wien2k will then find out which atoms are equivalent and which are different by symmetry. Maybe this is even a C-centered monoclinic structure ? Anyway, when you have a structure which has only a few (2-4) nonequivalent Fe positions, then it makes sense to play with magnetic order and compare total energies. You would start in different directories and BEFORE init_lapw run instgen_lapw -ask and specify the desired magnetic order by chosing up or dn for each Fe site (and nm for Ga). For visualisation you may create a struct file where you rename your atoms to Co, Ni,, so that you can distinguish them in xcrysden and then you can see how to arrange the magnetic moments to get them in a specific order. On 01/19/2014 01:41 AM, Chinedu Ekuma wrote: Dear All, I am trying to construct a collinear AFM structure from the attached file. Please, any help will be greatly appreciated. Thanks. *C. Ekuma* ___ 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.at WWW: 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___ 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] Help on AFM Structure
Dear All, I am trying to construct a collinear AFM structure from the attached file. Please, any help will be greatly appreciated. Thanks. C. Ekuma case.struct Description: Binary data ___ 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] Calculation of Oscillator Strength
Dear WIEN2k Users, I am interested in investigating the oscillator strength in some materials. Can someone kindly guide me how this can be achieved within the WIEN2k? Thank you very much for your assistance in advance. C. Ekuma ___ 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] problems in band structure
Hi, For the band structure with spin-orbit and orb, I always use this trick. ?x lapw1 -band -c -up -orb -p ?x lapw1 -band -c -dn -orb -p ?x lapwso -band -c -up -orb -p?x lapw2 -band -qtl -c -up -so -p In essence, your missing? -band in x lapwso -c -up -orb -p. Best of luck. ? Regards Chinedu Ekuma? Ekuma??? ? ...The Ways of God are Mysterious ??? As Always I wish you God's PANACEA ? ? ? ? From: Madhav Ghimire ghimire.mpg at gmail.com To: wien Wien at zeus.theochem.tuwien.ac.at Sent: Friday, February 1, 2013 9:11 PM Subject: [Wien] problems in band structure Dear Prof. Blaha and wien users, I performed a supercell calculations generating 60 atoms in a unit cell. For the same, k points were chosen between 1-20 for which scf converged successfully and DOS perfectly plotted. But, For the band structure calculations, the calculation work fine upto: ?x lapw1 -band -c -up -orb -p ?x lapw1 -band -c -dn -orb -p ?x lapwso -c -up -orb -p ?x lapw2 -band -qtl -c -up -so -p whose partial results are shown below: starting parallel lapw1 at Fri Feb ?1 17:52:56 JST 2013 - ?starting parallel LAPW1 jobs at Fri Feb ?1 17:52:56 JST 2013 running LAPW1 in parallel mode (using .machines) 9 number_of_parallel_jobs [1] 17533 [2] 17594 [3] 17655 [4] 17716 [5] 17806 [6] 17867 [7] 17887 [8] 17907 [9] 17927 ?? Summary of lapw1para: ? ?r5i0n5 ? ? ? ?k=27 ? ?user=20805.7 ? ?wallclock=1821.06 ? ?r5i0n6 ? ? ? ?k=24 ? ?user=18312.5 ? ?wallclock=3443.7 1.604u 2.336s 1:17:31.50 0.0% ? 0+0k 0+0io 29pf+0w starting parallel lapw1 at Fri Feb ?1 19:10:28 JST 2013 - ?starting parallel LAPW1 jobs at Fri Feb ?1 19:10:28 JST 2013 running LAPW1 in parallel mode (using .machines.help) 9 number_of_parallel_jobs ... . ??Summary of lapw1para: ? ?r5i0n5 ? ? ? ?k=28 ? ?user=21574.8 ? ?wallclock=2715.79 ? ?r5i0n6 ? ? ? ?k=23 ? ?user=17602.3 ? ?wallclock=2586.25 0.876u 1.020s 1:17:29.95 0.0% ? 0+0k 0+0io 0pf+0w running LAPWSO in parallel mode . ... ? ?Summary of lapwsopara: ? ?r5i0n5 ? ? ? ?user=7580.01 ? ?wallclock=7635.62 ? ?r5i0n6 ? ? ? ?user=6435.62 ? ?wallclock=6485.15 1.320u 2.768s 28:09.35 0.2% ? ? 0+0k 0+0io 0pf+0w running LAPW2 in parallel mode calculating QTL's from parallel vectors 5132.928u 483.678s 1:33:47.58 99.8% ? ? 0+0k 0+0io 8pf+0w But for [x spaghetti -up -so -p], I constantly got an error as: ?number of k-points read in case.vector= ? ? ? ? ?51 0.064u 0.060s 0:00.13 92.3% ? ? 0+0k 0+0io 8pf+0w error: command ? /home/ghimire123/WIEN2k_11/spaghetti upspaghetti.def ? failed I have redone a number of times to plot the band structure but stuck at the same point. Should I also mention that this type of error never occured before.? Your suggestions will be very helpful to solve this problem. Thanks in advance Madhav Ghimire ___ 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/20130202/5ced82ae/attachment.htm
[Wien] problems in band structure
Hi, For the band structure with spin-orbit and orb, I always use this trick. ?x lapw1 -band -c -up -orb -p ?x lapw1 -band -c -dn -orb -p ?x lapwso -band -c -up -orb -p ?x lapw2 -band -qtl -c -up -so -p In essence, your missing? -band in x lapwso -c -up -orb -p. Best of luck. ? Regards Chinedu Ekuma? Ekuma?? ? ...The Ways of God are Mysterious ??? As Always I wish you God's PANACEA ? ? ? ? From: Madhav Ghimire ghimire.mpg at gmail.com To: wien Wien at zeus.theochem.tuwien.ac.at Sent: Friday, February 1, 2013 9:11 PM Subject: [Wien] problems in band structure Dear Prof. Blaha and wien users, I performed a supercell calculations generating 60 atoms in a unit cell. For the same, k points were chosen between 1-20 for which scf converged successfully and DOS perfectly plotted. But, For the band structure calculations, the calculation work fine upto: ?x lapw1 -band -c -up -orb -p ?x lapw1 -band -c -dn -orb -p ?x lapwso -c -up -orb -p ?x lapw2 -band -qtl -c -up -so -p whose partial results are shown below: starting parallel lapw1 at Fri Feb ?1 17:52:56 JST 2013 - ?starting parallel LAPW1 jobs at Fri Feb ?1 17:52:56 JST 2013 running LAPW1 in parallel mode (using .machines) 9 number_of_parallel_jobs [1] 17533 [2] 17594 [3] 17655 [4] 17716 [5] 17806 [6] 17867 [7] 17887 [8] 17907 [9] 17927 ?? Summary of lapw1para: ? ?r5i0n5 ? ? ? ?k=27 ? ?user=20805.7 ? ?wallclock=1821.06 ? ?r5i0n6 ? ? ? ?k=24 ? ?user=18312.5 ? ?wallclock=3443.7 1.604u 2.336s 1:17:31.50 0.0% ? 0+0k 0+0io 29pf+0w starting parallel lapw1 at Fri Feb ?1 19:10:28 JST 2013 - ?starting parallel LAPW1 jobs at Fri Feb ?1 19:10:28 JST 2013 running LAPW1 in parallel mode (using .machines.help) 9 number_of_parallel_jobs ... . ??Summary of lapw1para: ? ?r5i0n5 ? ? ? ?k=28 ? ?user=21574.8 ? ?wallclock=2715.79 ? ?r5i0n6 ? ? ? ?k=23 ? ?user=17602.3 ? ?wallclock=2586.25 0.876u 1.020s 1:17:29.95 0.0% ? 0+0k 0+0io 0pf+0w running LAPWSO in parallel mode . ... ? ?Summary of lapwsopara: ? ?r5i0n5 ? ? ? ?user=7580.01 ? ?wallclock=7635.62 ? ?r5i0n6 ? ? ? ?user=6435.62 ? ?wallclock=6485.15 1.320u 2.768s 28:09.35 0.2% ? ? 0+0k 0+0io 0pf+0w running LAPW2 in parallel mode calculating QTL's from parallel vectors 5132.928u 483.678s 1:33:47.58 99.8% ? ? 0+0k 0+0io 8pf+0w But for [x spaghetti -up -so -p], I constantly got an error as: ?number of k-points read in case.vector= ? ? ? ? ?51 0.064u 0.060s 0:00.13 92.3% ? ? 0+0k 0+0io 8pf+0w error: command ? /home/ghimire123/WIEN2k_11/spaghetti upspaghetti.def ? failed I have redone a number of times to plot the band structure but stuck at the same point. Should I also mention that this type of error never occured before.? Your suggestions will be very helpful to solve this problem. Thanks in advance Madhav Ghimire ___ 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/20130201/beba950c/attachment.htm
[Wien] (no subject)
Hi, With this information, definitely, nobody can help you. You have to provide detailed information of the structure and the exact error that occurs. Best of luck. Regards Chinedu Ekuma? Ekuma?? ? ...The Ways of God are Mysterious ??? As Always I wish you God's PANACEA ? ? ? ? From: Mouna Mesbahi mouna.mesbahi at yahoo.fr To: wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.at Sent: Sunday, January 27, 2013 2:49 PM Subject: [Wien] (no subject) hello Please I need your help I am launching a calculation leads to the Elements constituents of compounds A2IBIICIV X4VI, mysystem will stop the cycle 7 ?in step ?LAPW2 and I could not solve this problem thank you in advance cordially mouna ___ 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/20130127/74312a05/attachment.htm
[Wien] structeditor load struct problem with octave
Dear Lucy, Please, provide your struct file and specify exactly what you want to do. Or are you using the same Pb struct file? ? Regards? Chinedu Ekuma? Ekuma Department of Physics and Astronomy??? Louisiana State University??? 202 Nicholson Hall, Tower Dr??? Baton Rouge, Louisiana, 70803-4001??? ?? ? ...The Ways of God are Mysterious ??? As Always I wish you God's PANACEA ? ? ? ? From: Lucy Kiruri lkirur1 at tigers.lsu.edu To: wien at zeus.theochem.tuwien.ac.at Sent: Thursday, June 21, 2012 1:40 PM Subject: [Wien] structeditor load struct problem with octave Dear Slomski, I am have the same problem you had with wien2k while generating a slab. I tried to check for responses but i didn't see any. below is the question am referring too: Dear developers and users of Wien2k, during the workshop I have learned how to create a slab using the supercell tool and structeditor tool written in octave. With supercell everything works fine, but I need structeditor because the atoms grow in [111] direction. The steps were quite clear and it worked. On my system, however it fails, and so far I need help. These are the steps,which I used to creat a slab. 1) creating a unit cell as usually will give me name.struct (in my case Pb.struct) 2) then i went to the directory where name.struct is and started octave 3) s = loadstruct(Pb.struct) After this I get the error: octave:2 s=loadstruct(Pb2.struct) error: `Pb2' undefined near line 2 column 14 error: evaluating argument list element number 1 error: evaluating assignment expression near line 2, column 2oble I also tried s=loadstruct(Pb2.struct) But this gave me the error message: octave:3 s = loadstruct(Pb2.struct) error: `strcmp' undefined near line 18 column 11 error: if: error evaluating conditional expression error: evaluating if command near line 18, column 7 error: called from `loadstruct' in file `/home5/slomski/build/SRC_structeditor/bin/loadstruct.m' error: evaluating assignment expression near line 3, column 3 I also scanned the mailing list, but did not found any solution to this problem. I am thankful for any hint on this. * How did you solve this problem. Please help me. Thank You. Warm Regards.-- Lucy W. Kiruri Graduate Student Louisiana State University, Chemistry Dept. Baton Rouge, LA 70803-1804 Email:?lkirur1 at tigers.lsu.edu CellPhone: 2252292311 ___ 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/20120621/55c0a7c6/attachment.htm
[Wien] mbj and SO conflict?
Dear Bruce, ?There is no conflict per say between mBJ and SO. It is compatible. The steps I have used severally without any error follows: 1. Do a converged self-consistent calculation using DFT +SO without mBJ. 2. Copy the necessary files from the template for mBJ. Turn on the mBJ i.e. 50 in _.grr file and follow the steps in the UG. Remember to use the PRATT mixing. Best of luck. Regards? Chinedu Ekuma? Ekuma Department of Physics and Astronomy??? Louisiana State University??? ...The Ways of God are Mysterious ??? As Always I wish you God's PANACEA ? ? ? ? From: bruce.tian brucetian8080 at gmail.com To: wien at zeus.theochem.tuwien.ac.at Sent: Thursday, February 16, 2012 8:06 PM Subject: [Wien] mbj and SO conflict? Dear Prof. Blaha; Thanks for your reply! The email include two parts; 1. Calculate mbj first then add the SO. lapw0 generate the *.grr. I attached the final part of the *.output0-grr file in which there are a lot of * in the email. Please check it. PLANE WAVE CONTRIBUTION ??? TOTAL=? * ?? 2. CONSTANT TERMS (H) SPHERE? 1?? Ni1 =?? -14.458122 SPHERE? 2?? Ni2 =?? -14.458123 SPHERE? 3?? O?? =??? -2.032486 ?? ?? TOTAL VALUE =** (H) :GRR? : AVERAGE GRAD RHO / RHO? = ** ?? ELS_POTENTIAL_AT Z=0 and Z=0.5:?? 0.03323?? 0.03323 ?? ELS_POTENTIAL_AT Y=0 and Y=0.5:?? 0.0?? 0.0 :VZERO:v0,v0c,v0x**?? 0.03323** v5,v5c,v5x**?? 0.03323** :VZERY:v0,v0c,v0x**?? 0.0** v5,v5c,v5x**?? 0.0** :VZERX:v0,v0c,v0x**?? 0.07609** v5,v5c,v5x**?? 0.07609** Thanks! Calculating SO first is not a good selection. At the step 'runsp_lapw -NI -i 1' one will get the error 'the energy is not converged'. best regards? ___ 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/20120216/37845452/attachment.htm
[Wien] Iterative Perturbation Theory
Dear Wien2k Users, I was just wondering if Iterative Perturbation Theory (IPT) is implemented in wien2k. If so, which routine uses it and what is the flag to turn it on? ? Regards? Chinedu Ekuma? Ekuma -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2021/e8308513/attachment.htm
[Wien] Problem Running Parallel Job
Dear Dr. Laurence,? The MPI is well compiled as other softwares uses it. You can let me know the specific information you need to help and I will send them to you. Below is the output of from the case.daylife file. using WIEN2k_11.1 (Release 14/6/2011) in /home/packages/wien2k/11.1/intel-11.1-mvapich-1.1/src ??? start ??? (Thu Nov 10 15:57:56 CST 2011) with lapw0 (90/99 to go) ??? cycle 1 ??? (Thu Nov 10 15:57:56 CST 2011) ??? (90/99 to go) ?? lapw0 -p??? (15:57:56) starting parallel lapw0 at Thu Nov 10 15:57:56 CST 2011 .machine0 : 16 processors 0.080u 0.140s 0:03.81 5.7%??? 0+0k 0+0io 0pf+0w ?? lapw1? -p? ??? (15:58:00) starting parallel lapw1 at Thu Nov 10 15:58:00 CST 2011 -? starting parallel LAPW1 jobs at Thu Nov 10 15:58:00 CST 2011 running LAPW1 in parallel mode (using .machines) 16 number_of_parallel_jobs oliver1(380) 26.000u 3.270s 1:29.71 32.63%? 0+0k 0+0io 0pf+0w oliver1(380) 25.980u 4.220s 1:38.81 30.56%? 0+0k 0+0io 0pf+0w oliver1(380) 26.380u 3.650s 1:48.06 27.79%? 0+0k 0+0io 0pf+0w oliver1(380) 25.940u 3.190s 1:28.54 32.90%? 0+0k 0+0io 0pf+0w oliver1(380) 25.610u 3.340s 1:59.38 24.25%? 0+0k 0+0io 0pf+0w oliver1(380) 25.890u 3.260s 1:51.26 26.20%? 0+0k 0+0io 0pf+0w oliver1(380) 26.030u 3.460s 1:44.84 28.13%? 0+0k 0+0io 0pf+0w oliver1(380) 25.890u 3.100s 1:45.37 27.51%? 0+0k 0+0io 0pf+0w oliver1(380) 25.370u 3.340s 1:50.97 25.87%? 0+0k 0+0io 0pf+0w oliver1(380) 25.850u 4.720s 1:53.82 26.86%? 0+0k 0+0io 0pf+0w oliver1(380) 25.710u 3.120s 1:35.85 30.08%? 0+0k 0+0io 0pf+0w oliver1(380) 26.060u 3.390s 1:44.48 28.19%? 0+0k 0+0io 0pf+0w oliver1(380) 25.480u 3.310s 1:46.31 27.08%? 0+0k 0+0io 0pf+0w oliver1(380) 25.430u 3.360s 1:46.49 27.03%? 0+0k 0+0io 0pf+0w oliver1(380) 25.580u 3.160s 1:48.18 26.56%? 0+0k 0+0io 0pf+0w oliver1(380) 25.250u 3.270s 1:46.57 26.76%? 0+0k 0+0io 0pf+0w oliver1(1) 0.270u 0.010s 0.47 58.95%? 0+0k 0+0io 0pf+0w oliver1(1) 0.240u 0.040s 0.47 59.20%? 0+0k 0+0io 0pf+0w oliver1(1) 0.240u 0.020s 0.47 54.74%? 0+0k 0+0io 0pf+0w oliver1(1) 0.250u 0.000s 0.76 32.85%? 0+0k 0+0io 0pf+0w ?? Summary of lapw1para: ?? oliver1??? ?k=6084??? ?user=413.45??? ?wallclock=2014.58 0.270u 1.870s 2:06.40 1.6%??? 0+0k 0+0io 0pf+0w ?? lapw2 -p? ??? (16:00:07) running LAPW2 in parallel mode ? oliver1 12.990u 0.970s 16.61 84.05% 0+0k 0+0io 0pf+0w ? oliver1 13.890u 1.780s 24.15 64.86% 0+0k 0+0io 0pf+0w ? oliver1 13.140u 1.360s 28.73 50.46% 0+0k 0+0io 0pf+0w ? oliver1 14.740u 4.600s 54.22 35.67% 0+0k 0+0io 0pf+0w ? oliver1 14.060u 1.030s 52.49 28.74% 0+0k 0+0io 0pf+0w ? oliver1 13.330u 1.000s 57.72 24.83% 0+0k 0+0io 0pf+0w ? oliver1 14.340u 0.870s 1:05.97 23.05% 0+0k 0+0io 0pf+0w ? oliver1 13.420u 1.040s 1:06.51 21.74% 0+0k 0+0io 0pf+0w ? oliver1 13.850u 1.050s 1:13.63 20.23% 0+0k 0+0io 0pf+0w ? oliver1 13.320u 1.110s 1:07.55 21.36% 0+0k 0+0io 0pf+0w ? oliver1 13.100u 1.100s 1:11.05 19.98% 0+0k 0+0io 0pf+0w ? oliver1 13.980u 1.000s 1:09.53 21.54% 0+0k 0+0io 0pf+0w ? oliver1 12.980u 1.170s 1:06.62 21.24% 0+0k 0+0io 0pf+0w ? oliver1 13.150u 1.300s 1:07.4 21.44% 0+0k 0+0io 0pf+0w ? oliver1 13.940u 0.980s 1:07.78 22.01% 0+0k 0+0io 0pf+0w ? oliver1 13.280u 1.080s 1:03.40 22.65% 0+0k 0+0io 0pf+0w ? oliver1 0.080u 0.100s 3.32 5.41% 0+0k 0+0io 0pf+0w ? oliver1 0.110u 0.040s 3.17 4.72% 0+0k 0+0io 0pf+0w ? oliver1 0.090u 0.040s 2.43 5.34% 0+0k 0+0io 0pf+0w ? oliver1 0.110u 0.030s 2.52 5.54% 0+0k 0+0io 0pf+0w ?? Summary of lapw2para: ?? oliver1??? ?user=217.9??? ?wallclock=15710.7 3.670u 5.790s 1:34.56 10.0%??? 0+0k 0+0io 5pf+0w ?? lcore??? (16:01:41) 0.030u 0.000s 0:00.16 18.7%??? 0+0k 0+0io 0pf+0w ?? mixer??? (16:01:42) 0.030u 0.040s 0:00.28 25.0%??? 0+0k 0+0io 0pf+0w :ENERGY convergence:? 0 0 .016986205000 :CHARGE convergence:? 0 0.0001 .2566193 ec cc and fc_conv 1 0 1 ? Regards? Chinedu Ekuma? Ekuma Department of Physics and Astronomy??? Louisiana State University??? 202 Nicholson Hall, Tower Dr??? Baton Rouge, Louisiana, 70803-4001??? Phone (Mobile):?+12254390766?? ? ...The Ways of God are Mysterious ??? As Always I wish you God's PANACEA ? ? ? ? From: Laurence Marks l-ma...@northwestern.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Saturday, November 12, 2011 2:14 PM Subject: Re: [Wien] Problem Running Parallel Job Wien2k works in parallel, which means that a) The script is wrong b) You do not have mpi compiled c) Your OS/pbs is different d) Something else Without more information nobody can help you
[Wien] Error in Parallel Optical Calculations
Dear Wien2k Users, I have ran a given calculation to convergence in parallel. The calculation is for spin-polarization without spin-orbit. I am using wien2k version 11.1 in intel compiler. Every other thing works fine but when I try to do the optical calculations, it runs perfectly until I x joint -up / dn -p with the error message Joint Error. Below are the steps I utilized. 1. x lapw2 -fermi -up -p 2. x lapw2 -fermi -dn -p 3. x optic -up -p 4. x optic -dn -p 5. x joint -up -p (error occurs. I have tried it without the -p and it also comes up with the same error). Your advise will be highly appreciated ? Regards? Chinedu Ekuma Department of Physics and Astronomy??? Louisiana State University??? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111030/1ddc7dce/attachment.htm
[Wien] Error in Parallel Optical Calculations
Dear Dr. Ong, Thanks for your advice. Everything works fine now. ? Regards? Chinedu Ekuma Department of Physics and Astronomy??? Louisiana State University??? ? ? ? From: Ong Phuong Khuong on...@ihpc.a-star.edu.sg To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Sunday, October 30, 2011 8:53 PM Subject: Re: [Wien] Error in Parallel Optical Calculations Hi, ? I think there is one error with join for optic in version 11. 1. The problem is, join code looks for files case.symmat1/2$updn but it cannot find them. These file should be created by optic. ? To overcome, you just create these files ( EMPTY files) and it will work !!! Crazy? No, it is nice! I think in the new version we may see new functions with these files ( I guess J). ? For WIEN2k version 10, this error never happen. You can check x file between two versions to see a different at join ( line 854 onward) ?Good luck! ? Regards, Khuong ? === Dr. Khuong P. Ong Research Scientist ?Optics and Transport ?Materials Science Engineering Department Institute of High Performance Computing 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Mob:? +65. 81885057 Tel(Off): +65. 64191566 Fax:? +65. 64632536 === ? From:wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Chinedu Ekuma Sent: Monday, October 31, 2011 8:25 AM To: Wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Error in Parallel Optical Calculations ? Dear Wien2k Users, I have ran a given calculation to convergence in parallel. The calculation is for spin-polarization without spin-orbit. I am using wien2k version 11.1 in intel compiler. Every other thing works fine but when I try to do the optical calculations, it runs perfectly until I x joint -up / dn -p with the error message Joint Error. Below are the steps I utilized. 1. x lapw2 -fermi -up -p 2. x lapw2 -fermi -dn -p 3. x optic -up -p 4. x optic -dn -p 5. x joint -up -p (error occurs. I have tried it without the -p and it also comes up with the same error). ? Your advise will be highly appreciated ? ? Regards? Chinedu Ekuma Department of Physics and Astronomy??? Louisiana State University??? ? ? ? ? ?1991-2011 - Creating Growth, Enhancing Lives. Commemorating A*STAR?s 20 Years of Science, Technology and Research in Singapore.? IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. ___ 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/20111030/f06485ef/attachment.htm
[Wien] Problem Plotting Bandstructure
Dear Dr. Blaha, I am having this strange problem plotting some bandstructure. For example, I have this material BaMnSbO which is tetragonal structure. If I plot the bandstructure, it comes up with so many lines without specifying the high symmetry points in case.klist_band. I have tried all I could, and even decided to generate a fresh xcrysden.klist instead of the supplied template, but I still get the same problem. It should be remarked that the program runs without any form of error. Please, suggest on how to get this rectified. -- ** Regards*?* *Chinedu Ekuma Ekuma* Dept. of Physics and Astronomy 202 Nicholson Hall, Tower Dr Louisiana State University Baton Rouge, LA 70803-4001 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110726/abc2f174/attachment.htm
[Wien] case.klist_band
Dear Dr. Blaha, Since wien2k does not have the template for generating the k mesh for plotting band structure of a monoclinic structure (e.g. CuO), can you kindly advice me on how to do it or provide me with a file for it. Thanks as always for your help. * Regards*?* *Chinedu Ekuma Ekuma* Dept. of Physics and Astronomy 202 Nicholson Hall, Tower Dr Louisiana State University Baton Rouge, LA 70803-4001 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110709/2cf57479/attachment.htm
[Wien] case.klist_band
Dear Dr. Blaha, kindly disregard my question as I have figure it out how to do that using xcrysden. Thanks and bye. On Sat, Jul 9, 2011 at 10:02 PM, Chinedu Ekuma cekuma1 at tigers.lsu.eduwrote: Dear Dr. Blaha, Since wien2k does not have the template for generating the k mesh for plotting band structure of a monoclinic structure (e.g. CuO), can you kindly advice me on how to do it or provide me with a file for it. Thanks as always for your help. * Regards*?* *Chinedu Ekuma Ekuma* Dept. of Physics and Astronomy 202 Nicholson Hall, Tower Dr Louisiana State University Baton Rouge, LA 70803-4001 -- * Regards*?* *Chinedu Ekuma Ekuma* Dept. of Physics and Astronomy 202 Nicholson Hall, Tower Dr Louisiana State University Baton Rouge, LA 70803-4001 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110709/f38f51c3/attachment.htm
