[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 wrote: > 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, us

[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

[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 fo

[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 chakr

[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 relat