[Wien] How to flip the spins in instgen_lapw
Dear Lyudmila, Thanks for your kind response. To flip the spin of an atom, we edit in case.inst or else perform instgen_lapw. In the case.inst file, I do not found any forces. And also, the forces are observed in case.scf (after save_lapw) which is an scf files not input. But,you mentioned that it may be possible to take the input file containing forces (scf), and replace forces. Anyhow, I replaced the forces from this scf files as suggested and tried to arrange them. But could not make use of xcrysden to view the structure with arrows. By the way, after save_lapw, the saved file use to be very large containing the details of calculations. In that regard, will the replacement of forces only can solve the problem. Kindly help me to sort out this problem. Thank you M. P. Ghimire On Mon, Jul 9, 2012 at 4:51 PM, Lyudmila Dobysheva lyuka17 at mail.ru wrote: 07.07.2012 06:26, Madhav Ghimire wrote: I am trying to view the picture of spins of the selected atoms under various AFM configuration like neel, stripe and zigzag. Dear M. P. Ghimire, Recently I looked at a result of arrows program which allows to visualize forces acting at atoms with nice arrows. Maybe it is possible to take the input file containing forces (scf), and replace forces - arrange them in such a way that they correspond to your desired magnetic structure. Then program arrows prepares input for x-crysden and xcrysden draws: xcrysden --xsf case_forces.xsf Best regards Lyudmila Dobysheva --**--**-- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA --**--**-- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/**view/25/103/lang,english/http://fti.udm.ru/content/view/25/103/lang,english/ --**--**-- __**_ 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 -- M. P. Ghimire -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/8bd61299/attachment.htm
[Wien] How to flip the spins in instgen_lapw
10.07.2012 02:29, Madhav Ghimire wrote: the forces are observed in case.scf (after save_lapw) which is an scf files not input. But,you mentioned that it may be possible to take the input file containing forces (scf), and replace forces. Anyhow, I replaced the forces from this scf files as suggested and tried to arrange them. But could not make use of xcrysden to view the structure with arrows. Look in the userguide how to use program arrows. After you replaced the forces in your case.scf file (yes, it's long you are to do this in the last iteration, in the very end), you can draw forces using the procedure described in userguide: 1. Prepare (copy) a struct and scf file using the names case_initial.struct and case_initial.scf. 2. View case_initial.struct in Xcrysden and ?File/Save as xsf-structure? with the name case_initial.xsf. 3. Make x arrows 4. View the resulting case_forces.xsf using: xcrysden --xsf case_forces.xsf 5. Switch on ?Display/Forces? and adjust the length of the arrows in ?Modify/Force-settings?. I didn't do it myself, but do not see now reasons why it should not work. Maybe you'll try and do it and tell us if it works. Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- On Mon, Jul 9, 2012 at 4:51 PM, Lyudmila Dobysheva lyuka17 at mail.ru mailto:lyuka17 at mail.ru wrote: 07.07.2012 06:26, Madhav Ghimire wrote: I am trying to view the picture of spins of the selected atoms under various AFM configuration like neel, stripe and zigzag. Dear M. P. Ghimire, Recently I looked at a result of arrows program which allows to visualize forces acting at atoms with nice arrows. Maybe it is possible to take the input file containing forces (scf), and replace forces - arrange them in such a way that they correspond to your desired magnetic structure. Then program arrows prepares input for x-crysden and xcrysden draws: xcrysden --xsf case_forces.xsf
[Wien] How to flip the spins in instgen_lapw
07.07.2012 06:26, Madhav Ghimire wrote: I am trying to view the picture of spins of the selected atoms under various AFM configuration like neel, stripe and zigzag. Dear M. P. Ghimire, Recently I looked at a result of arrows program which allows to visualize forces acting at atoms with nice arrows. Maybe it is possible to take the input file containing forces (scf), and replace forces - arrange them in such a way that they correspond to your desired magnetic structure. Then program arrows prepares input for x-crysden and xcrysden draws: xcrysden --xsf case_forces.xsf Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] How to flip the spins in instgen_lapw
Dear Prof. Steefan, Now my structure is working fine. The absolute direction doesn't matter to me but of course I am trying to view the picture of spins of the selected atoms under various AFM configuration like neel, stripe and zigzag. I mean if I can show the spin up as *? *and spin down as* **?* in my crystal structure, it will be easy to understand. Thanks a lot for your useful comments M. P. Ghimire On Fri, Jul 6, 2012 at 6:55 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: Now I am able to perform as per your suggestions. The idea of determining the spin direction is excellent. It means with Xcrysden, we cannot check the spin direction. Any idea about other software which identifies the spin direction. This is not a 'problem' of xcrysden, it is a fundamental one: without including spin-orbit coupling, you can distinguish between 'up' and 'down' (or majority/minority, or red/blue, or ...), but these do not refer to any absolute direction in space. If the absolute direction really matters for you (usually it doesn't), then either add spin-orbit coupling or use the non-collinear version of wien2k (wienncm). Stefaan __**_ 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 -- M. P. Ghimire -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120707/9e5184d7/attachment-0001.htm
[Wien] How to flip the spins in instgen_lapw
Dear Prof. Steefan, Thank you very much for your fruitful suggestions. Now I am able to perform as per your suggestions. The idea of determining the spin direction is excellent. It means with Xcrysden, we cannot check the spin direction. Any idea about other software which identifies the spin direction. Best wishes M. P. Ghimire On Fri, Jul 6, 2012 at 4:14 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: You have to do this manually. Split the Co-block into two blocks with multiplicity 2, give them the label Co1 and Co2, increase the number of inequivalent positions from 4 to 5 (top of case.struct), do 'x sgroup', 'cp case.struct_sgroup case.struct', and finally 'instgen_lapw -ask' to give the proper moment up or down to each Co-atom. Then initialize, without allowing a new case.inst to be created. For graphical inspection by xcrysden: temporarily change one of your Co-atoms to another atom (say Mn), and display. The Co-atoms have their spin up (or dn), the Mn atoms have their spin dn (or up). Note that this is a relative direction only (one Co has its spin opposite to the other), and no absolute direction (you do not impose any direction of the moments w.r.t. the unit cell). Stefaan On 5/07/2012 10:15, Madhav Ghimire wrote: Dear all wien developers and users, I intend to perform the AFM calculation for one of my selected system which has single Co atoms in unit cell. For this, I generated a supercell with (2x1x1) which generates 4 Co, 4 Sr and 8 oxygen atoms. With this structure file, when I initiated the initialization, *warning appears with multiplicity not equal. * Then I initiated with the new structure (as asked by the software). The new structure is shown below: P4 RELA 14.348318 7.174159 23.597208 90.00 90.00 90.00 -10. 0. 0. 4 8 -10.5000 0. 0. -10.2500 0.5000 0.5000 -10.7500 0.5000 0.5000 Co1NPT= 781 R0=0.5000 RMT=1.8900 Z: 27.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 -20. 0. 0.3564 8 8 -20. 0. 0.6436 -20.5000 0. 0.3564 -20.5000 0. 0.6436 -20.2500 0.5000 0.8564 -20.2500 0.5000 0.1436 -20.7500 0.5000 0.8564 -20.7500 0.5000 0.1436 Sr2NPT= 781 R0=0.1000 RMT=2.3100 Z: 38.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 -30. 0.5000 0. 8 8 -30.2500 0. 0. -30.5000 0.5000 0. -30.7500 0. 0. -30.2500 0. 0.5000 -30. 0.5000 0.5000 -30.7500 0. 0.5000 -30.5000 0.5000 0.5000 O 3NPT= 781 R0=0.0001 RMT=1.6800 Z: 8.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 -40. 0. 0.1592 8 8 -40. 0. 0.8408 -40.5000 0. 0.1592 -40.5000 0. 0.8408 -40.2500 0.5000 0.6592 -40.2500 0.5000 0.3408 -40.7500 0.5000 0.6592 -40.7500 0.5000 0.3408 O 4NPT= 781 R0=0.0001 RMT=1.6800 Z: 8.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 ~ Now my question is, within this structure file, (i) How to flip the spins in *instgen_lapw* from the positions as there is only single Co atoms with 8 positions. (ii) How can we check the directions of provided spins in xcrysden* *By the way, I also tried to run without allowing the new structure file. Then it gives an error when I run dstart. The error are Rotdef not defined. Pls help me to solve this issue. Thanks in advance M. P. Ghimire NIMS __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
[Wien] How to flip the spins in instgen_lapw
Now I am able to perform as per your suggestions. The idea of determining the spin direction is excellent. It means with Xcrysden, we cannot check the spin direction. Any idea about other software which identifies the spin direction. This is not a 'problem' of xcrysden, it is a fundamental one: without including spin-orbit coupling, you can distinguish between 'up' and 'down' (or majority/minority, or red/blue, or ...), but these do not refer to any absolute direction in space. If the absolute direction really matters for you (usually it doesn't), then either add spin-orbit coupling or use the non-collinear version of wien2k (wienncm). Stefaan
[Wien] How to flip the spins in instgen_lapw
Dear all wien developers and users, I intend to perform the AFM calculation for one of my selected system which has single Co atoms in unit cell. For this, I generated a supercell with (2x1x1) which generates 4 Co, 4 Sr and 8 oxygen atoms. With this structure file, when I initiated the initialization, *warning appears with multiplicity not equal. * Then I initiated with the new structure (as asked by the software). The new structure is shown below: P4 RELA 14.348318 7.174159 23.597208 90.00 90.00 90.00 -10. 0. 0. 4 8 -10.5000 0. 0. -10.2500 0.5000 0.5000 -10.7500 0.5000 0.5000 Co1NPT= 781 R0=0.5000 RMT=1.8900 Z: 27.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 -20. 0. 0.3564 8 8 -20. 0. 0.6436 -20.5000 0. 0.3564 -20.5000 0. 0.6436 -20.2500 0.5000 0.8564 -20.2500 0.5000 0.1436 -20.7500 0.5000 0.8564 -20.7500 0.5000 0.1436 Sr2NPT= 781 R0=0.1000 RMT=2.3100 Z: 38.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 -30. 0.5000 0. 8 8 -30.2500 0. 0. -30.5000 0.5000 0. -30.7500 0. 0. -30.2500 0. 0.5000 -30. 0.5000 0.5000 -30.7500 0. 0.5000 -30.5000 0.5000 0.5000 O 3NPT= 781 R0=0.0001 RMT=1.6800 Z: 8.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 -40. 0. 0.1592 8 8 -40. 0. 0.8408 -40.5000 0. 0.1592 -40.5000 0. 0.8408 -40.2500 0.5000 0.6592 -40.2500 0.5000 0.3408 -40.7500 0.5000 0.6592 -40.7500 0.5000 0.3408 O 4NPT= 781 R0=0.0001 RMT=1.6800 Z: 8.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 ~ Now my question is, within this structure file, (i) How to flip the spins in *instgen_lapw* from the positions as there is only single Co atoms with 8 positions. (ii) How can we check the directions of provided spins in xcrysden* *By the way, I also tried to run without allowing the new structure file. Then it gives an error when I run dstart. The error are Rotdef not defined. Pls help me to solve this issue. Thanks in advance M. P. Ghimire NIMS -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/a0ff6d78/attachment.htm
