Re: [Wien] convert to grace file
Dear Prof. Blaha,Thank you very much for your quick response.Can I request please send me this tool by email or when you will release new release of Wien2k?Sincerely,Amir___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] convert to grace file
Dear Wien2k users,Is it possible to get (or convert) output curves of Wien2k as a grace file?Sincerely,Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] AB0.6C0.4 structure
Dear Wien2k-users, Suppose I would like to study AB0.6C0.4 compound using AB structure andreplacing B atom with C atom. I could make AB0.612C0.398 structure using "supercell" program and AB structure. Can we say results of AB0.6C0.4 will be the same as AB0.612C0.398 ? With best, Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] When-get-new-version-of-WIEN2k
Dear Prof. Blaha,As I could understand ( I sent an email for Mr. Jamal) new version of IRelast package will support C16 calculations for tetragonal symmetry which come with new release of WIEN2k.When will you update WIEN2k for new release?Your's,Amir___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] third-order-of-elastic-constants
Dear WIEN2k user,Can you guide me how i can find "third order of elastic constants" using energy approach?with best,A. lot___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] generate-equivalent-positions-using-symmetry-operation
Dear Wien2k users How can i generate equivalent positions for a atom or different atoms using symmetry operation at the end of "case.struct" file? Please guide me.With best,Amir___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] basic-question-about-PORT-mini
Dear Prof. Fecher,Thanks for reply.I know FORTRAN as i can write some programs.Yes. it is clear that mini calls haupt subroutine and haupt calls ..But, I would like to know background of them.Why we call this program/subroutine and what this program do. Sincerely,Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] basic-question-about-PORT-mini
Dear Prof. Blaha and and Prof. Marks,Thanks for your reply.But i think the main step of min_lapw program is "SRC_mini".I have checked it ( SRC_mini) for several times but i could not understand it because the job of subroutines are not clear.For example, which program reads or makes struct file or which one checks symmetry for generates equivalent positions and ... With best,Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] basic-question-about-PORT-mini
Dear Prof. L. Marks,Thanks for your reply.Can I know the steps of your PORT-program step by step along with the job that step/program does?If it is possible please as:For example : XXX program reads struct file and YYY program gets Energy and ZZZ program checks symmetry .. With best,Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] basic-question-about-mini-PORT
Dear WIEN2k users,As I can guess mini or PORT program works as: The program gets Energy ( and forces) of compound and positions of atoms which have forces.PORT program using these data provides next new positions related to atoms which have forces.using new generated struct file with new positions, the PORT program does a scf.Now, The program gets new energy of compound with new positions of atoms which have forces and produces next new positions.The PORT repeats the above steps till forces drops below for example 1 . First questionAre the above steps correct? second questionHow does PORT produces equivalent positions related to new positions When the program want to generate the new struct file with new positions? Third questionWhen the positions of atom are as X=Y=Z, Does PORT program get only energy and for example X position or energy and (X,Y,Z) positions as input data? Because when (X=Y=Z) and PORT program get (X,Y,Z) as a input data may produces new positions as (Xn#Yn#Zn) which make error because (X=Y=Z). With best,Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] generate equivalent positions
Dear WIEN2k users,Please let me knowHow can i generate equivalent positions for a atom or different atoms for a compound with a specific symmetry?I would like to know background of it for writing a program.Sincerely,Amir___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] (no subject)
Dear WIEN2k users,Please let me knowHow can i generated equivalent positions for a atom or different atoms for a compound with a specific symmetry?I would like to know background of it for writing a program.Sincerely,Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] make-ubuntu-as-kpoint-parallel
Hi,I am a new user of ubuntu 14.04I could install Wien2k and intel-ifort-11.0 on my laptop along with ubuntu 14.04.Now, i want to active kpoint-parallel.I did these steps:ssh-keygen -t rsa and press ENTER for questionscd .sshcp id_rsa.pub authorized_keys then made .machines file as following in TiC-examplegranularity:1 1:amir@lot1:amir@lot 1:amir@lot 1:amir@lot but it can not run it as parallel.when in terminal i type "hostname" it will be "lot"again i replaced amir@lot with amir or lot but, it does not work. Please guide me.With best,Amir___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] elastic-under-pressure-guide
Dear Wien2k users,Can you guide me for finding equations of elastic constants under pressure?For example for cubic compounds and for finding C44 under strain as: 1 delta 0 delta 1 0 0 0 1/(1-delta^2) the equation will be as:E(V,delta) = E(V0,0)+V0(2C44*delat^2 + O(delta^4)) and now, i would like to know how i must correct this equation or other equations under pressure.Please guide me Sincerely,Amir___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] [Wien2k] elastic-under-pressure
Dear Prof. Blaha,I know that but i need to know background of elastic-constants equations under pressure.As i wrote in my previous email i would like to know how i must correct these equations under pressure.Sincerely,Amir___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] elastic-under-pressure
Dear Wien2k users,Can you guide me for finding equations of elastic constants under pressure?For example for cubic compounds and for finding C44 under strain as: 1 delta 0 delta 1 0 0 0 1/(1-delta^2) the equation will be as:E(V,delta) = E(V0,0)+V0(2C44*delat^2 + O(delta^4)) and now, i would like to know how i must correct this equation or other equations under pressure.Please guide me Sincerely,Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
