[Pw_forum] force system to charge transferring

Dear all, I study the interaction between 2 molecule. My system is totally natural ​,​ I would like to study the effect of charge transferring between 2 molecules or 2 atoms. Would you please help me, how can I ​force the system to transfer the charge between different atoms ? I really appreciate

[Pw_forum] force the system to charge transferring

Dear all, I study the interaction between 2 molecule. My system is totally natural but I would like to study the effect of charge transferring between 2 molecules or 2 atoms. Would you please help me, how can I do that? I really appreciate your help in advance. Best regards, Zara Teran uni _

[Pw_forum] highest occupied state

Dear users, I would like to calculate the highest occupied state energy of a nano-structure with respect to the vacuum level. I took vacuum about 20A, if I increase the vacuum the total energy and gap do not change but the highest occupied and the lowest occupied states will be shifted up with a s

[Pw_forum] RELAX: problem in finding the lowest energy structure

Dear all, I would like to study the interaction ​between 2 organic molecules, contain O, H and C atoms. As the first step I relaxed the structure. My problem is that after finishing the run it couldn't find the lowest energy structure. And I could find some new structures, by hand, with a lower en

[Pw_forum] relaxation: how to find the minimum energy structure

​Dear all, I would like to study the interaction between 2 organic molecules (contains O, H, and C atoms). As the first step I relax ​ed​ the structure ​ ​(​ using ​ calculation = 'relax' in &control) . ​M​ y problem is that after finishing the run, it could not ​ find the lowest energy s ​tructu

[Pw_forum] relaxation: mistake in finding the lowest energy structure

Dear all, I would like to study the interaction between 2 organic molecules (contains O, H, and C atoms). As the first step I relax ​ed​ the structure ​ ​(​ using ​ calculation = 'relax' in &control) . ​M​ y problem is that after finishing the run, it could not find the lowest energy s ​tructure .

[Pw_forum] relaxation: mistake in finding the lowest energy structure

Dear all, I would like to study the interaction between 2 organic molecules (contains O, H, and C atoms). As the first step I relax ​ed​ the structure ​ ​(​ using ​ calculation = 'relax' in &control) . ​M​ y problem is that after finishing the run, it could not find the lowest energy s ​tructure .

[Pw_forum] H-bonding in DFT

Dear all ​I would like to study the interaction between two organic molecules (contains C, H and O atoms). It seems that hydrogen-bonding between H and O atoms of different molecules play an important role. My question is that what is the best method to study this system? Could usual DFT (GGA for

[Pw_forum] Fwd: H-bonding in DFT

Dear all ​I would like to study the interaction between two organic molecules (contains C, H and O atoms). It seems that hydrogen-bonding between H and O atoms of different molecules play an important role. My question is that what is the best method to study this system? Could usual DFT (GGA for

[Pw_forum] magnetic calculations,

Dear all, These are very easy runs but I've confused with the results! When I run scf for O atom with nspin=2 and a large vacuum, it gives me "Magnetic moment per site" in each iteration as below Magnetic moment per site: atom:1charge:5.99magn:1.99 constr:0.

[Pw_forum] Bethe–Salpeter equation

Dear PWscf users, Can we use BSE (Bethe-Salpeter equation) to obtain the optical properties of solids, using QE package? Regards, Zara ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] add electron, hole to system

Dear PWscf users, I would like to add (or remove) electron to my system which is a layered semiconductor (ABA). Can I force the additional e (or h) to a specific layer or specific atom? I really appreciate your help in advance. regards, Zara ___ Pw_fo

[Pw_forum] Fwd: epsilon.x calculation

Dear all, Using epsilon.x command, I would like to calculate optical properties of my system. As you know US pseudo-potentials are not implemented for this calculation. I used PAW PP but in the first of the PP file both of "is_ultrasoft" and "is_paw" are True. So epsilon.x does not work. After scf