Re: [Wien] A basic question regarding structure optimization

2013-09-23 Thread Peter Blaha
You CAN DO AND probably SHOULD ALWAYS DO a simultaneously optimization of external (lattice parameters) and internal (atomic positions) degrees of freedom with wien2k. Just use MSR1a in the run_lapw step in volume optimization or replace run_lapw by min_lapw in any script. The error could

Re: [Wien] Regarding Occupency

2013-09-23 Thread Peter Blaha
Yes, you have to use supercells. In fact, you even have to use pretty large supercells, since you want to simulate lowx and even for large x one should always use LARGE supercells and put in some DISORDER. If one wants to simulate a 50:50 ALLOY, one cannot use just a 2-atom cell AB

[Wien] Occupation matrix in SOC calculations

2013-09-23 Thread Kyohn Ahn
Dear WIEN2k users, I would like to print an occupation matrix in the |j, m_j basis (instead of |l, m_l for each spin) in an LDA+U+SOC calculation. Could you give me comments? With best regards - Kyohn ___ Wien mailing list

Re: [Wien] A basic question regarding structure optimization

2013-09-23 Thread shamik chakrabarti
Dear Prof. Blaha, Thank you for your reply. It will be helpful to us. I have another question. As you have told sometimes the error could be very large (giving you meaningless results) Does it mean that we may run into a local minima instead of global minima...if the error is

Re: [Wien] A basic question regarding structure optimization

2013-09-23 Thread Peter Blaha
It means that the calculated value for the lattice parameters is (more or less) wrong. As you have told sometimes the error could be very large (giving you meaningless results) Does it mean that we may run into a local minima instead of global minima...if the error is large? looking forward

Re: [Wien] A basic question regarding structure optimization

2013-09-23 Thread shamik chakrabarti
Dear Prof. Blaha, Thank you for your response. It clarifies our doubts. with regards, On Mon, Sep 23, 2013 at 3:10 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: It means that the calculated value for the lattice parameters is (more or less) wrong. As you have

Re: [Wien] Occupation matrix in SOC calculations

2013-09-23 Thread Peter Blaha
You need to run the program qtl Check the UG for details. On 09/23/2013 09:27 AM, Kyohn Ahn wrote: Dear WIEN2k users, I would like to print an occupation matrix in the |j, m_j basis (instead of |l, m_l for each spin) in an LDA+U+SOC calculation. Could you give me comments? With best

Re: [Wien] Occupation matrix in SOC calculations

2013-09-23 Thread Kyohn Ahn
Dear Prof. Blaha, Thank you very much for the response! It is very helpful for me. : ) Best regards, - Kyohn ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: