[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)
Dear wien2k users, We are working on an orthorhombic cell and want to find out the lattice parameters and unit cell volume after extraction of some ions from that unit cell. There is an option : *OPTION 6 in volume optimization in which we can vary a, b and c (3D case)* Now my query are the followings: (1) whether a, b, and c are varied by keeping the volume constant? (2) if volume is indeed kept constant then is there any method in which I can very both volume and a,b,c?...as that is indeed happen experimentally if we extract some ions from a unit cell I do not want to use the case : vary volume with constant a:b:c ratio...as even a:b:c ratio will vary and depends from which position we are extracting the ions!! any response in this regard will be very useful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120321/45bc08d0/attachment.htm
[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)
If you look at what optimize does, it just varies the lattice parameters in some reasonable fashion then runs a csh (tcsh) script for each different one. There are then a couple of small utility programs for doing simple plots and/or finding the minimum energy. It is only designed to handle relatively simple cases, not every possible one. I suspect that for your case it will be more efficient if you edit by hand the lattice parameters and create a series of files (case_1.struct , case_2.struct etc). You can then use some other program (e.g. Excel) to analyze your results. With a little work you can edit the script that optimize produces (optimize.job) and then run it -- not rocket science. 2012/3/21 shamik chakrabarti shamikphy at gmail.com: Dear wien2k users, ? ?We are working on an orthorhombic cell and want to find out the lattice parameters and unit cell volume after extraction of some ions from that unit cell. There is an option : OPTION 6 in volume optimization in which we can vary a, b and c (3D case) Now my query are the followings: (1) whether a, b, and c are varied by keeping the volume constant? (2) if volume is indeed kept constant then is there any method in which I can very both volume and a,b,c?...as that is indeed happen experimentally if we extract some ions from a unit cell I do not want to use the case : vary volume with constant a:b:c ratio...as even a:b:c ratio will vary and depends from which position we are extracting the ions!! any response in this regard will be very useful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)
Dear Laurence Marks Sir, Thank you very much for your response. I have understood what you want to say but still pardon me for asking that question again for absolute assurance: Sir, *is that if we use option 6 then only a, b, c are varied while the volume is kept constant?* looking for your reply Sir. with regards, On Wed, Mar 21, 2012 at 8:04 PM, Laurence Marks L-marks at northwestern.eduwrote: If you look at what optimize does, it just varies the lattice parameters in some reasonable fashion then runs a csh (tcsh) script for each different one. There are then a couple of small utility programs for doing simple plots and/or finding the minimum energy. It is only designed to handle relatively simple cases, not every possible one. I suspect that for your case it will be more efficient if you edit by hand the lattice parameters and create a series of files (case_1.struct , case_2.struct etc). You can then use some other program (e.g. Excel) to analyze your results. With a little work you can edit the script that optimize produces (optimize.job) and then run it -- not rocket science. 2012/3/21 shamik chakrabarti shamikphy at gmail.com: Dear wien2k users, We are working on an orthorhombic cell and want to find out the lattice parameters and unit cell volume after extraction of some ions from that unit cell. There is an option : OPTION 6 in volume optimization in which we can vary a, b and c (3D case) Now my query are the followings: (1) whether a, b, and c are varied by keeping the volume constant? (2) if volume is indeed kept constant then is there any method in which I can very both volume and a,b,c?...as that is indeed happen experimentally if we extract some ions from a unit cell I do not want to use the case : vary volume with constant a:b:c ratio...as even a:b:c ratio will vary and depends from which position we are extracting the ions!! any response in this regard will be very useful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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 -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120321/fabfff4a/attachment.htm
[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)
It varies a,b,and c and does NOT keep volume constant. But when you try it, you could find it out yourself !! Note: For such low symmetry cases, usually one must also optimize internal coordinates for each calculation. Thus edit the optimize.job file. Am 21.03.2012 15:25, schrieb shamik chakrabarti: Dear wien2k users, We are working on an orthorhombic cell and want to find out the lattice parameters and unit cell volume after extraction of some ions from that unit cell. There is an option : *OPTION 6 in volume optimization in which we can vary a, b and c (3D case)* Now my query are the followings: (1) whether a, b, and c are varied by keeping the volume constant? (2) if volume is indeed kept constant then is there any method in which I can very both volume and a,b,c?...as that is indeed happen experimentally if we extract some ions from a unit cell I do not want to use the case : vary volume with constant a:b:c ratio...as even a:b:c ratio will vary and depends from which position we are extracting the ions!! any response in this regard will be very useful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)
Dear Peter Blaha Sir, Thank you very much for your reply. with best regards, On Wed, Mar 21, 2012 at 8:17 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: It varies a,b,and c and does NOT keep volume constant. But when you try it, you could find it out yourself !! Note: For such low symmetry cases, usually one must also optimize internal coordinates for each calculation. Thus edit the optimize.job file. Am 21.03.2012 15:25, schrieb shamik chakrabarti: Dear wien2k users, We are working on an orthorhombic cell and want to find out the lattice parameters and unit cell volume after extraction of some ions from that unit cell. There is an option : *OPTION 6 in volume optimization in which we can vary a, b and c (3D case)* Now my query are the followings: (1) whether a, b, and c are varied by keeping the volume constant? (2) if volume is indeed kept constant then is there any method in which I can very both volume and a,b,c?...as that is indeed happen experimentally if we extract some ions from a unit cell I do not want to use the case : vary volume with constant a:b:c ratio...as even a:b:c ratio will vary and depends from which position we are extracting the ions!! any response in this regard will be very useful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA __**_ 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 -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120321/77c16870/attachment.htm
