[Wien] system error *.def files are not created
Dear Dr. Yasir Saeed & wien users, Thank you Dr Yasir Saeed for your kind reply. Yes *.def files are now created and I can proceed with initialisation now. But the oyher problem i.e the warning :Because of common the alignment of objects are inconsistent with their type still persists. I do not know if this warning can pose problem in future. I cannot remove this warning. I am using mkl 9.1.021 and ifort 9.1.036 compiler both from intel. I have included the path to both mkl and ifort in the etc directory and have run ldconfig in root. Can anybody may give any suggestion. Thanking in advance. Arun Kumar Chatterjee -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100323/6f631dec/attachment.htm>
[Wien] Distortion in Band Structure
Respected Prof. P. Blaha Sir, First of all I am very grateful for your response. Sir,I choose RKmax for LaAs is 7.0 and RMTs are 2.39 for both. When I changed RKmax (on your suggestion) then I got correct band structure. Thank you once again. ** *With kind Regards * -- SANJAY KUMAR SINGH. Research Scholar. Condensed Matter Theory Group. School Of Studies In Physics. Jiwaji University. Gwalior (M.P)? 474 011. India. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100323/b2c2786d/attachment.htm>
[Wien] [SPAM?] Re: [SPAM?] Help about Spin configration in FM/I/FM trilayers
Dear Bahram Abedi, I am not sure which program you mean when you think "in determining the space group, rotates " the magnetization. Do you include Spin-Orbit coupling? As long as you do NOT include Spin-Orbit coupling in your calculations, the spin and space parts of the Hamiltonian are decoupled and the orientation of the spin in the crystalografic system is free - and consequently I am not aware of any way to tell Wien2k in which direction the moments should point besides in case.inso, Regards, Martin Am Sonntag, 28. M?rz 2010 schrieb Bahram Abedi: > Dear Wien2k users, > ??? My case.struct is a Ferromagnetic / Insulator / Ferromagnetic > trilayer (Magnetic Tunnel Junction (MTJ)). May somebody please help me > about how to put the magnetic moments of the electrodes perpendicular to > the MTJ?s direction? In trying to do so I build the MTJ?s supercell in the > x-direction but wien2k, in determining the space group, rotates it into the > z-direction and the final result is that both the MTJ and the electrodes? > moments are in the same direction. A Figure of the MTJ can be found at: > doi:10.1016/j.ssc.2009.10.040 Regards, > Bahram Abedi > > > New Email names for you! > Get the Email name you've always wanted on the new @ymail and > @rocketmail. Hurry before someone else does! > http://mail.promotions.yahoo.com/newdomains/aa/ -- Dr. Martin W. Pieper Institut f. Physik, Karl-Franzens Universit?t Graz Universit?tsplatz 5, A - 8010 Graz, AUSTRIA Tel.: +43-316-380-8564, Fax: +43-316-380-9816, email: martin.pieper at ifp.tuwien.ac.at
[Wien] .struct files
> I have used init_lapw using the example case.struct files and have no > problems there. When it comes to making my own file I was wondering > what are the initial values I would need to run the nn, symmetry and > sgroup programs? From chapter 4 of the user's guide it seems all you > would need are the title, lattice type, format mode,and lattice > constants and angles. When I try to run x nn on a .struct file with > just these is does not complete, and if I fill in the first line of > the atomic-index the x nn program will complete but without returning > any values and the symmetry and sgroup programs will not run. I am > working with A2B2O7 type transition-metal pyrochlore oxides. You need the coordinates of your atoms as well. If you have a cif file (in the setting used by wien2k), then it is most convenient to use cif2struct to translate that into a valid structure file. Stefaan
[Wien] effect of temperature on structure
Dear Peter Blaha Sir and wien2k users, I have a question regarding the effect on structure due to temperature. There is a option in min_lapw in wien2k (*user guide section 8.15.3* , *page 138*) , we can create the case.inM file in such a way to get temperature dependent molecular dynamics by using NOSE thermostat. I do not know much about that. But is that a way to create some temperature dependent effect on the structure?looking forward to your answer very eagerly. With best regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100323/6b304cdc/attachment.htm>
[Wien] [Wien2k Users] Lattice Stability usingStructure Optimization
Thanks Stefaan for the reply. I guess I am better off by considering only Option 2 for hcp cases. I am feeling a bit nervous to choose other options in the optimization procedure. Yes, it is quite true that there are I in fact two variables; volume and c/a. I got a pretty good variation in energy and c/a. But I know it is not a complete study. Probably we have to vary volume and c/a simultaneously (2D Optimize) so that we get all possibilities. Suddhasattwa Ghosh -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan Cottenier Sent: Tuesday, March 23, 2010 1:11 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k Users] Lattice Stability usingStructure Optimization Now read Martins mail again, and consider what he writes about enlarging the lattice constants (i.e. increasing the volume of the cell). Then, ponder what it means that you have 2 degrees of freedom here: a and c, or alternatively, volume and c/a. Stefaan Ghosh SUDDHASATTWA wrote: > Dear Martin, > Probably I am responding to your mail after a long time. And moreover, you > are absolutely correct. > If Pu is imagined to be in the Zr atomic positions, it is very natural that > the occupation of Pu would naturally increase the c/a ratio and there is no > meaning to do a structure optimization for cases like -2 % or -5 % change in > c/a ratio. The equilibrium c/a would be somewhere around +12-15 % change > (gross) and this is what is expected from physics. > That is what I get from Wien2k > > Thanks Stefaan and Martin, > > Suddhasattwa Ghosh > > > -Original Message- > From: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Martin Pieper > Sent: Tuesday, March 02, 2010 6:32 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] [Wien2k Users] Lattice Stability using > StructureOptimization > > Dear Ghosh Suddhasattwa, > > being a beginner with Wien2k myself and not having read your exchange with > Stefaan I probably should be quiet to avoid confusion but maybe its simple: > Did you adapt (enlargen) the lattice constant when you put in Pu instead of > Zr? I would expect that Pu needs a lot more space than Zr and, therefore, > you > might simply be too far away from any reasonable lattice constant and far > out > of the trial range of the optimization procedure... > > Best regards, > > Martin > > > Am Montag, 8. M?rz 2010 schrieb Ghosh SUDDHASATTWA: >> Dear Dr.Stefaan, >> >> Coming back to the problem we discussed regarding lattice stability a few >> days back, I have done a few things but am not able to proceed further. >> >> I imagine Pu in a Zr lattice (hcp, space group 194) >> >> There is only one equivalent position (0.333 0.67 0.25) >> >> I replaced Zr atom with the Pu atom. >> >> My approach was the following >> >> 1. Calculate ENE without spin orbit and with spin orbit >> 2. Structure optimization (Option 5) >> >> >> >> The ENE without spin orbit was -118767.962 Ry and with spin orbit was >> -118769.097 Ry. >> >> I chose Option 5 for the structure optimization and it created 16 > different >> struct files. >> >> Optimize.job was run and it did not give any errors. (Removed # from x >> dstart only) >> >> When I chose energy vs volume in plot; it gave a linear variation and not >> like what is given in the UG guide for TiC. >> >> Can you please tell me if I have done any mistake? >> >> >> >> Suddhasattwa Ghosh > > > -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] [Wien2k Users] Lattice Stability using Structure Optimization
Dear Martin, Probably I am responding to your mail after a long time. And moreover, you are absolutely correct. If Pu is imagined to be in the Zr atomic positions, it is very natural that the occupation of Pu would naturally increase the c/a ratio and there is no meaning to do a structure optimization for cases like -2 % or -5 % change in c/a ratio. The equilibrium c/a would be somewhere around +12-15 % change (gross) and this is what is expected from physics. That is what I get from Wien2k Thanks Stefaan and Martin, Suddhasattwa Ghosh -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Martin Pieper Sent: Tuesday, March 02, 2010 6:32 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k Users] Lattice Stability using StructureOptimization Dear Ghosh Suddhasattwa, being a beginner with Wien2k myself and not having read your exchange with Stefaan I probably should be quiet to avoid confusion but maybe its simple: Did you adapt (enlargen) the lattice constant when you put in Pu instead of Zr? I would expect that Pu needs a lot more space than Zr and, therefore, you might simply be too far away from any reasonable lattice constant and far out of the trial range of the optimization procedure... Best regards, Martin Am Montag, 8. M?rz 2010 schrieb Ghosh SUDDHASATTWA: > Dear Dr.Stefaan, > > Coming back to the problem we discussed regarding lattice stability a few > days back, I have done a few things but am not able to proceed further. > > I imagine Pu in a Zr lattice (hcp, space group 194) > > There is only one equivalent position (0.333 0.67 0.25) > > I replaced Zr atom with the Pu atom. > > My approach was the following > > 1.Calculate ENE without spin orbit and with spin orbit > 2.Structure optimization (Option 5) > > > > The ENE without spin orbit was -118767.962 Ry and with spin orbit was > -118769.097 Ry. > > I chose Option 5 for the structure optimization and it created 16 different > struct files. > > Optimize.job was run and it did not give any errors. (Removed # from x > dstart only) > > When I chose energy vs volume in plot; it gave a linear variation and not > like what is given in the UG guide for TiC. > > Can you please tell me if I have done any mistake? > > > > Suddhasattwa Ghosh -- Dr. Martin W. Pieper Institut f. Physik, Karl-Franzens Universit?t Graz Universit?tsplatz 5, A - 8010 Graz, AUSTRIA Tel.: +43-316-380-8564, Fax: +43-316-380-9816, email: martin.pieper at ifp.tuwien.ac.at ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] [Wien2k Users] Lattice Stability using Structure Optimization
Now read Martins mail again, and consider what he writes about enlarging the lattice constants (i.e. increasing the volume of the cell). Then, ponder what it means that you have 2 degrees of freedom here: a and c, or alternatively, volume and c/a. Stefaan Ghosh SUDDHASATTWA wrote: > Dear Martin, > Probably I am responding to your mail after a long time. And moreover, you > are absolutely correct. > If Pu is imagined to be in the Zr atomic positions, it is very natural that > the occupation of Pu would naturally increase the c/a ratio and there is no > meaning to do a structure optimization for cases like -2 % or -5 % change in > c/a ratio. The equilibrium c/a would be somewhere around +12-15 % change > (gross) and this is what is expected from physics. > That is what I get from Wien2k > > Thanks Stefaan and Martin, > > Suddhasattwa Ghosh > > > -Original Message- > From: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Martin Pieper > Sent: Tuesday, March 02, 2010 6:32 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] [Wien2k Users] Lattice Stability using > StructureOptimization > > Dear Ghosh Suddhasattwa, > > being a beginner with Wien2k myself and not having read your exchange with > Stefaan I probably should be quiet to avoid confusion but maybe its simple: > Did you adapt (enlargen) the lattice constant when you put in Pu instead of > Zr? I would expect that Pu needs a lot more space than Zr and, therefore, > you > might simply be too far away from any reasonable lattice constant and far > out > of the trial range of the optimization procedure... > > Best regards, > > Martin > > > Am Montag, 8. M?rz 2010 schrieb Ghosh SUDDHASATTWA: >> Dear Dr.Stefaan, >> >> Coming back to the problem we discussed regarding lattice stability a few >> days back, I have done a few things but am not able to proceed further. >> >> I imagine Pu in a Zr lattice (hcp, space group 194) >> >> There is only one equivalent position (0.333 0.67 0.25) >> >> I replaced Zr atom with the Pu atom. >> >> My approach was the following >> >> 1. Calculate ENE without spin orbit and with spin orbit >> 2. Structure optimization (Option 5) >> >> >> >> The ENE without spin orbit was -118767.962 Ry and with spin orbit was >> -118769.097 Ry. >> >> I chose Option 5 for the structure optimization and it created 16 > different >> struct files. >> >> Optimize.job was run and it did not give any errors. (Removed # from x >> dstart only) >> >> When I chose energy vs volume in plot; it gave a linear variation and not >> like what is given in the UG guide for TiC. >> >> Can you please tell me if I have done any mistake? >> >> >> >> Suddhasattwa Ghosh > > > -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be
[Wien] .struct files
I have used init_lapw using the example case.struct files and have no problems there. When it comes to making my own file I was wondering what are the initial values I would need to run the nn, symmetry and sgroup programs? From chapter 4 of the user's guide it seems all you would need are the title, lattice type, format mode,and lattice constants and angles. When I try to run x nn on a .struct file with just these is does not complete, and if I fill in the first line of the atomic-index the x nn program will complete but without returning any values and the symmetry and sgroup programs will not run. I am working with A2B2O7 type transition-metal pyrochlore oxides. Joshua Abeling Memorial University of Newfoundland - Original Message From: Laurence Marks To: A Mailing list for WIEN2k users Sent: Mon, March 22, 2010 9:16:20 AM Subject: Re: [Wien] .struct files Assuming that you have a valid case.struct, init_lapw works fine and is what many people use instead. The web interface is more convenient for a few things. So long as you are moderately experienced with Wien2k, it should work fine. On Sun, Mar 21, 2010 at 11:16 PM, Josh Abeling wrote: > Has or is anyone running WIEN2k without the w2web interface and directly from > the case.struct files? If so what values do I need to specify in my initial > case.struct file to get things going? > > Joshua Abeling > Memorial University of Newfoundland > > > __ > Yahoo! Canada Toolbar: Search from anywhere on the web, and bookmark your > favourite sites. Download it now > http://ca.toolbar.yahoo.com. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien __ Yahoo! Canada Toolbar: Search from anywhere on the web, and bookmark your favourite sites. Download it now http://ca.toolbar.yahoo.com.
