Re: [Pw_forum] phonon dispersion by using optimized tetrahedron method

[Enamul Haque]

Dear Dr. Mitsuaki Kawamura,

Thank you! How can I run lambda.x in optimized tetrahedron method? Since in
this method, no .inp_lambda.xx file is not generated. So how can I
calculate projected dos, as matdyn.x  gives total dos?


On Sat, Feb 3, 2018 at 10:27 PM Mitsuaki Kawamura <
mkawam...@issp.u-tokyo.ac.jp> wrote:

> Dear Dr. Enamul Haque
>
> Please use matdyn.x to compute the Eliashberg function.
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> --
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
> e-mail : mkawam...@issp.u-tokyo.ac.jp
> --
>
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Enamul Haque
> Sent: Saturday, February 3, 2018 2:21 AM
> To: pw_forum@pwscf.org
> Subject: Re: [Pw_forum] phonon dispersion by using optimized tetrahedron
> method
>
> Dear Dr. Mitsuaki Kawamura,
>
> Thank you for information! I have found that with non-shifted q-point,
> alpha2f gives the error, cannot locate k-point, in optimized tetrahedron
> method. Other calculation is ok. Please inform me how can I solve it!
>
> Best regards
> Enamul Haque
>
> On Thu, Feb 1, 2018 at 9:51 PM Mitsuaki Kawamura  mkawam...@issp.u-tokyo.ac.jp> wrote:
> Dear Dr. Enamul Haque
>
> Sorry, q2r.x does not work on the shifted q-grid.
> Please use the regular (unshifted) grid.
>
> Best regards,
> Mitsuaki Kawamura
>
> From: mailto:pw_forum-boun...@pwscf.org [mailto:mailto:
> pw_forum-boun...@pwscf.org] On Behalf Of Enamul Haque
> Sent: Thursday, February 1, 2018 11:51 PM
> To: mailto:pw_forum@pwscf.org
> Subject: Re: [Pw_forum] phonon dispersion by using optimized tetrahedron
> method
>
> Dear Dr. Mitsuaki Kawamura,
>
> Thank you for your great information. Can you please tell me, how to do
> so? Basically, after calculation of dynamical matrix, then can I run q2r in
> the 6.2.1 version? I use q-shift, then q2r does not work, you know this.
> Please tell me details
> Best regards
> Enamul Haque
>
> On Thu, Feb 1, 2018 at 8:07 PM Mitsuaki Kawamura  mkawam...@issp.u-tokyo.ac.jp> wrote:
> Dear Dr. Enamul Haque
>
> Hello,
>
> QE v 6.2.1 supports the calculation of the phonon dispersion interpolated
> from the result of DFPT with the optimized tetrahedron method.
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> --
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
> e-mail : mailto:mailto:mkawam...@issp.u-tokyo.ac.jp
> --
>
> From: mailto:mailto:pw_forum-boun...@pwscf.org [mailto:mailto:mailto:
> mailto:pw_forum-boun...@pwscf.org] On Behalf Of Enamul Haque
> Sent: Thursday, February 1, 2018 8:33 PM
> To: mailto:mailto:pw_forum@pwscf.org
> Subject: [Pw_forum] phonon dispersion by using optimized tetrahedron method
>
> Dear  PWSCF users
>
> I  am very interested to calculated the e-ph constant by using both
> tetrahedron and interpolated method. I can do both task. The problem is
> that I cannot calculate the phonon dispersion by using tetrahedron method,
> and I do not find any source to solve this, although I can do this by using
> interpolated method. Since q2r code does not work in tetrahedron method,
> how can I run matdyn?
>
> It would be a great pleasure for me if you help me in this regard.
>
> Thank you for your time!
>
> Best Regards,
> Enamul Haque
> Dept. of physics
> MBSTU
> Bangladesh
> +8801933664380
> mailto:mailto:mailto:enamul@mailaps.orgmailto:mailto:mailto:a...@gmail.com
>
>
>
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Re: [Pw_forum] tefield vs lelfield: physics of gated graphene

[Paolo Giannozzi]

 For graphene I would try first the sawtooth potential (option "tefield"):
it is simple and does the job (as long as you place it in the proper
position).

Paolo

On Sun, Feb 4, 2018 at 1:04 PM, Christoph Wolf 
wrote:

> Dear all,
>
> I was wondering which approach would be better suited to describe an
> efield applied across a 2D system with surface normal in z direction.
> Judging from the docs both can be used to apply a field but I am curious if
> one has an advantage over the other. I further found the "gatefield"
> example in qe 6.2 and I am curious if that would be favorable over above.
>
> The "goal" is to see if the band-structure/absorption spectrum modulation
> by an external electric field can be modeled with pwscf.
>
> Thanks in advance for you insights!
>
> Best,
> Chris
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[Paolo Giannozzi]

On Sun, Feb 4, 2018 at 1:00 PM, Christoph Wolf 
wrote:


> sorry for the late response; the problem seems to be that I have specified
> only one k-point. The system complains about gamma tricks but not about a
> single k point (1 1 1 0 0 0), when I double the k points the files are
> properly written!
>

could you please provide an example that exhibits such behavior?

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] tefield vs lelfield: physics of gated graphene

[Christoph Wolf]

Dear all,

I was wondering which approach would be better suited to describe an efield
applied across a 2D system with surface normal in z direction. Judging from
the docs both can be used to apply a field but I am curious if one has an
advantage over the other. I further found the "gatefield" example in qe 6.2
and I am curious if that would be favorable over above.

The "goal" is to see if the band-structure/absorption spectrum modulation
by an external electric field can be modeled with pwscf.

Thanks in advance for you insights!

Best,
Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[Christoph Wolf]

Dear all,

sorry for the late response; the problem seems to be that I have specified
only one k-point. The system complains about gamma tricks but not about a
single k point (1 1 1 0 0 0), when I double the k points the files are
properly written!

Thanks for your help!

Chris

On Thu, Jan 25, 2018 at 8:01 PM, Christoph Wolf 
wrote:

> Dear all,
>
> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
> however the calculation fails after the first iteration of the SCF cycle
> with an i/o error and complains about the missing prefix.hub1 file, which
> is, indeed, empty; The calculation works without hubbard_U or without
> noncolin (only LSDA) but not both.
>
> Is this not implemented or does the error lie on my side?
>
> 
> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> starting_magnetization(1)=1,occupations="fixed",
> nat=2,ntyp=2,tot_charge=0.00,
> lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
> lspinorb=.true.
> /
>
> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
>
> Any help is greatly appreciated!
>
> Best,
> Chris
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>


-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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