[Wien] c/a optimization

2015-06-15 Thread Seyyed Amir Abbas Emami
​dear wien2k users I want to run c/a optimization (constant volume) on a compound which its origin structure is cubic now i have some questions: 1- I know its cubic spacegroup but for c/a optimization in StructGen, i must create its tetragonal structure or cubic space group is correct and

Re: [Wien] c/a optimization

2015-06-15 Thread delamora
...@birjand.ac.ir Enviado: lunes, 15 de junio de 2015 12:14 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] c/a optimization ?dear wien2k users I want to run c/a optimization (constant volume) on a compound which its origin structure is cubic now i have some questions: 1- I know its

[Wien] c/a optimization error

2011-01-26 Thread pu...@iitk.ac.in
Dear Prof Blaha and wien2k user I am doing volume optimization for a tetragonal structure. First I have done volume optimization along with force minimization.Then I am doing c/a optimization for each volume(-4,-2,0,+2,+4).While doing c/a optimization along with force minimization for -4%, -2% and

[Wien] c/a optimization

2010-07-10 Thread shamik chakrabarti
Dear Peter Blaha Sir, should we change the indices in case.in0 to 0 0 0 and run the *c/a optimization again? *or after changing the indices what command we should give? Sir what is the meaning of *ifft parameters?* * * *Sir actually we are giving an input structure