The equilibrium volume V0 given by the code is for the unit cell (per formula
unit)The one you give, call it V, is the volume of the conventional cubic cell
(V =4 * V0 )I hope it's clear !
=
Abdesalem HOUARI
When you use "input_dft", this automatically overwrite the xc-functional of the
PP (this is well explained in the PWscf manuel). As far as I understood (we
discussed this few weeks ago in the forum), whatever the PP you are using, the
"input_dft" will run hybrid calculation according to it's
Hello,
In the hybrid functionals (PBE0, HSE06 ..etc ), a part of the PBE exchange
(25%) is replaced by the EXX (Fock term). For example in HSE06, the functional
reads :
E(HSE06)xc = 1/4E(Fock,S)x + 3/4E(PBE,S)x + E(PBE,L)x + E(PBE)c
In principle, it is possible to use any DFT functional and
I agree, the charge density is the one of the total system, so that from
"input_dft" it is not possible.However, I don't know if it's possible to use
different PPs for different atoms. a PBE(GGA) Pseudo for atom 1 and PZ(LDA)
one for atom 2? I did test this before !
Abdesalem Houari
Dear Ricardo;
Sorry to reply late... I think that according to the excellent paper of A.
Dal Corso that you mentioned, it depends on the PP that you use. If you use
for example a Fully Relativistic PP, so its OK for spin-orbit and other
terms !
The implementation concerns rather the ld.x code (to
perfectly without
any problem !!! So it seems that indeed, there is problem with the 4.3.2
version and the LDA+U... try to work with later version
Best regards
Abdeslam Houari
Dpt Physics
Univ-Bejaia
Algeria
2013/3/11 Franco Bonaf?
> Hi
>
> I am trying to optimize a rutile surface using
Hi David;
I think that the variable-cell relaxation has nothing to do with
all-electron or pseudo-potential approaches. Variable-cell means that you
relax not only the atomic positions but also the shape and the size of the
unit cell.
In your situation you may probably try an all-electron method
Dear Elie;
As said by Axel, you must have a 90(95)-FORTRAN compiler installed in your
machine to configure and install any (the most of) ab initio code. The
configure script tells you that !! However, even though you one FORTRAN
compiler installed, you may still encounter the error message
Please, have a look to the documentation: QE/Doc/INPUT_PW.txt, you will
certainly find it. (lspinorb = .true)
Good luck
2012/3/17 ramzi alaya
> Dear all,**
>
> How can the spin?orbit coupling take into account in calculations? do
> exist any parameter in input file.
>
> This is the
Dear GAO Zhe;
As told by Lorenzo Paulatto, I think that LDA+U is just a name and all the
important thing is how to include the Hubbard "U" term. However, in may
opinion, this still being true only for DFT (LDA or GGA) XC functional, and
one should take care if the XC functional is a Hybrid-type
You know, it's seems so hard (at least for me) to give a satisfactory
answer !!! could you please give a bit clarification about what you
need !!
2012/3/8 F Anis
> Hi,
> What mathematical method for computing the optical properties and self
> consist cycle in the quantum espresso is used.
2012/3/2 somayeh fotohi
> Dear all,
> I performed scf cslculation but end of the output file of scf appears
> this massage:
>
> End of self-consistent calculation
> convergence NOT achieved after 100 iterations: stopping
> .
> .
> .
> JOB DONE.
>
> what do I change in input file for obtaining
Dear Somayeh;
Since you have reduced the beta-mixing and increased the cut-off without
success, try to change the type of diagonalization (for the two kind of
PP)...it will may be work.?
Good luck
===
Abdesalem HOUARI
Hi;
In the QE-4.3.2, that I'm using, and according to EXX-Example, there are only:
HF, PBE0, B3LYP and HSE-EXX which are implemented.
We wish eally to know if the the RPA-EXX has been or not ?!!
===
Abdesalem HOUARI
> --- En date de?: Mar 10.1.12, Paolo Giannozzi a
> ?crit?:
>> On Jan 10, 2012, at 17:48 , Abdeslam Houari wrote:
>> [...] they specify "conjugate gradient" as a type of run of the?
>> molecular dynamics !!!
>you can perform molecular dynamics, us
I understand ... may be I was deceived by another ab inito code (without citing
the name) where they specify "conjugate gradient" as a type of run of the
molecular dynamics !!!?
Thanks a lot Y.P
--- En date de?: Mar 10.1.12, Yunpeng Wang a ?crit?:
De: Yunpeng Wang
Objet: Re: [Pw_forum] MD
Dear QE developers and users;
I'm using QE-4.3.2 and I wanna do Molecular Dynamics calculations, with
Conjugate Gradient scheme... When looking to PWscf documentation (INPUT_PW) I
find only the "verlet" and "langevin" algorithm for "calculation=md" !! I wanna
be sure if the conjugate gradient
Hi;
Just look to your ZnSe face centered cubic unit cell with 2 atoms, as a simple
cubic cell with 8 atoms (4 Zn abd 4 Se) .. If you multiply it (repeat it) 2
times along the three spatial directions (x, y and z axis) you will obtain a
larger simple cubic cell which contain 8 unit cell, which
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