Re: [Pw_forum] Effective mass calculation- Reg.

I do not know… It is written:TODO: Quantum Espresso but perhaps it is done. Pascal Boulet — Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax :

Re: [Pw_forum] Effective mass calculation- Reg.

Dear Pascal, Is it suitable for Quantum Espresso?? With warm regards Sudha Priyanka G Assistant Professor, Lady Doak College, Madurai, Tamilnadu, India. On Thu, Dec 28, 2017 at 5:32 AM, pboulet wrote: > Hello, > > You may try the emc program and look at this

Re: [Pw_forum] Effective mass calculation- Reg.

Hello, You may try the emc program and look at this page: https://github.com/afonari/emc HTH Pascal > Le 28 déc. 2017 à 11:12, Sudha Priyanka a écrit : > > Dear QE Experts, > How to calculate effective mass of holes and

[Pw_forum] Effective mass calculation- Reg.

Dear QE Experts, How to calculate effective mass of holes and electrons from the band structure? Is there any software or tool to find out this parameter from the band structure? Please assists me step by step. With warm regards Sudha Priyanka G Assistant Professor, Lady Doak College,

Re: [Pw_forum] effective mass calculation

Hi, I continue the discussion about calculate effective carrier masses. During my search on web, I found a script named 'pw_nscf_2_EIGENVAL' in this page https://www.mail-archive.com/pw_forum@pwscf.org/msg27908.html. Has anyone tried it? regards Al 2016-12-28 17:00 GMT+01:00 alberto

[Pw_forum] effective mass calculation

Hi, I would calculate effective carrier masses at level SR-DFT and at the level SOC-DFT. It's possible with quantum espresso? On web I found only a script for VASP or CRYSTAL regards Al ___ Pw_forum mailing list Pw_forum@pwscf.org