Re: [QE-users] on VCA for use in d3q calculation
Yes, but use your discretion and judgement in interpreting the results. regards -- Lorenzo Paulatto - Paris On Mar 9 2022, at 12:15 am, kenneth senados wrote: > Dear Sir Lorenzo, > > Thank you. > > So basically, the correct way to tackle my problem is > > 1. Do VCA for example in GaAs_(0.9)Sb_(0.1). > 2. Proceed with pw.x, ph.x and d3q x calculation > 3. Consider mass disorder in As and Sb in input.TK by setting > isotopic_disorder=.true. > > This is now correct right? > > Thanks, > > Ken > On Wed, Mar 9, 2022, 4:44 AM Lorenzo Paulatto (mailto:paul...@gmail.com)> wrote: > > Hello Kenneth, > > a very important factor in the thermal conductivity of such a compound > > would be the mass disorder of the B and C phase. This effect is not > > included in the simple calculation that you are doing. > > The simple possible way to tackle this problem, and one that is actually > > implemented in the d3q codes, is to consider B and C as if they where two > > different isotopes. > > > > In the input.TK file you set > > isotopic_disorder = .true. > > > > and then after the namelist you specify the "isotopes" by hand: > > ISOTOPES > > A natural > > B isotopes 2 > > mass_of_B (1-x) > > mass_of_C x > > > > For example, let's say your material is GaAs_(0.9)Sb_(0.1) > > ISOTOPES > > Ga natural > > As isotopes 2 > > 74.922 0.9 > > 121.76 0.1 > > Masses are in Dalton units (mass of C^12 = 12) > > > > > > > > > > -- > > Lorenzo Paulatto - Paris > > > > On Mar 8 2022, at 5:49 pm, kenneth senados > (mailto:kenneth.sena...@ustp.edu.ph)> wrote: > > > Dear qe and d3q experts, > > > > > > I have a clarification with the d3q for thermal conductivity. > > > > > > Supposed I have a system i.e., A2B1-xCx where A,B and C are atoms of a > > > material and I did a VCA for this atom for x=0.2. > > > > > > I then do a pw.x, then a ph.x then a d3q.x calculation to get the thermal > > > k. Is it correct that the calculated k is for the A2B0.8C0.2? > > > > > > What about if I include the isotope scattering? Do I specify also below > > > > > > B isotopes 2 > > > Mass(B) 0.8 > > > Mass(C) 0.2 > > > > > > or is the input above not necessary? > > > > > > Thanks, > > > > > > Ken > > > Disclaimer: > > > The information in this electronic message is privileged and > > > confidential, intended only for use of the individual or entity named as > > > addressee and recipient. If you are not the addressee indicated in this > > > message (or responsible for delivery of the message to such person), you > > > may not copy, use, disseminate or deliver this message. In such case, you > > > should immediately delete this e-mail and notify the sender by reply > > > e-mail. Please advise immediately if you or your employer do not consent > > > to Internet e-mail for messages of this kind. Opinions, conclusions and > > > other information expressed in this message are not given, nor endorsed > > > by and are not the responsibility of USTP unless otherwise indicated by > > > an authorized representative of USTP independent of this > > > message.___ > > > The Quantum ESPRESSO community stands by the Ukrainian > > > people and expresses its concerns about the devastating > > > effects that the Russian military offensive has on their > > > country and on the free and peaceful scientific, cultural, > > > and economic cooperation amongst peoples > > > ___ > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > > > (http://www.max-centre.eu)) > > > users mailing list users@lists.quantum-espresso.org > > > (mailto:users@lists.quantum-espresso.org) > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > ___ > > The Quantum ESPRESSO community stands by the Ukrainian > > people and expresses its concerns about the devastating > > effects that the Russian military offensive has on their > > country and on the free and peaceful scientific, cultural, > > and economic cooperation amongst peoples > > ___ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > > (http://www.max-centre.eu)) > > users mailing list users@lists.quantum-espresso.org > > (mailto:users@lists.quantum-espresso.org) > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > Disclaimer: > The information in this electronic message is privileged and confidential, > intended only for use of the individual or entity named as addressee and > recipient. If you are not the addressee indicated in this message (or > responsible for delivery of the message to such person), you may not copy, > use, disseminate or deliver this message. In such case, you should > immediately delete this e-mail and notify the sender by reply e-mail. Please > advise immediately if you or your employer do not consent to Internet e-mail > for messages of this kind. Opinions, conclusions and other
Re: [QE-users] symmetry traces in sym_band.f90
To write the formatted symbols I use the "Tex for Gmail" extension (only
works in Chrome), which allows me to use Latex expressions in the email and
it compiles using Unicode text or PNG images. Here I'm using the unicode
option.
Regarding your question, we can say that the numerical QE matrix is A,
while B is the representation that I want to work with. So I know both and
the only unknown is U. For an algorithm on how to find U, please check:
M. Mozrzymas, M. Studziński, and M. Horodecki
> Explicit constructions of unitary transformations between equivalent
> irreducible representations
> J. Phys. A. 47, 505203 (2014).
My problem is that I want to use the QE wave-functions to do some
calculation, but it needs to be in the B representation, so I need to find
the similarity transformation (or basis transformation) U that takes A to
B, so I can apply it to the QE wave-functions. As I said above, I have B
(it's my choice of basis) and I need QE to calculate A, then my code finds
U.
Best,
--
Gerson J. Ferreira
Prof. Dr. @ InFis - UFU
--
gjferreira.wordpress.com
Institute of Physics
Federal University of Uberlândia, Brazil
--
On Tue, Mar 8, 2022 at 10:28 PM Hongyi Zhao wrote:
> On Tue, Mar 8, 2022 at 10:00 PM Gerson J. Ferreira
> wrote:
> >
> > I'm sorry, but it works with SOC as well. This is just a basic change of
> basis in group theory notation, it does not matter if we are dealing with
> single group or double group. Two representations are equivalent if they
> are related by an unitary transformation as A = U.B.U†,
>
> How do you enter Unicode symbols such as "†" in email and keep their
> formatted as they are, i.e., displayed as a superscript here?
>
> > where A are the representation matrices in one basis, and B the
> representation matrices in another basis, and the unitary transformation U
> is the same for all operators. So I just want to find the change of basis U.
>
> OK. Let me describe it further. Here, we have 3 matrices, A, B, and U.
> You want to find U. So I want to clarify the following questions:
>
> 1. Is the QE numerical wave-function corresponding to A or B?
> 2. In this unitary transformation, A = U.B.U†, suppose you only know
> A, then it may have many possible (B, U) pairs which meet the
> similarity transformation or conjugation condition [1].
>
> Maybe I don't really understand the essence of the problem, or I don't
> really understand your meaning. Criticism and correction are welcome.
>
> > Maybe you are confused by my example where I started with the single
> group irreps for graphene and later I showed the 4x4 double group matrix.
> But notice that for graphene the double group irreps are simply a direct
> product of spin with the single group irreps. In other words, the SOC in
> graphene is of the sigma_z type, so the spin blocks are decoupled.
>
> A small supplement, the sigma_z is the 3rd Pauli matrix defined in
> Mathematica:
>
> PauliMatrix[3]
> {{1, 0}, {0, -1}}
>
>
> > Nevertheless, the graphene example is just a particular simple case. The
> change of basis and everything discussed here is valid for any single or
> double group.
> >
> > I'm thankful for the discussion and the tip about the sym_band_sub.f90
> in the thermo_pw code. This will certainly help us finish our code and
> paper. I'll let you known once we have a first draft and make the code
> public.
>
> You're welcome. Wish you all the best!
>
> [1] https://en.wikipedia.org/wiki/Matrix_similarity
>
> Yours,
> Hongyi
>
>
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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[QE-users] Pseudopotentials for all-electron DFT calculations
I would like to do some simple all-electron DFT calculations. Does anyone know where I might get pseudopotentials for this? I'm basically looking for point charge nuclei. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Pseudopotentials for all-electron DFT calculations
Hopefully this one http://pseudopotentials.quantum-espresso.org/upf_files/H.coulomb-ae.UPF and you just change the z valence. By the time you get to carbon (zval 6) you are looking at 500-1000 Ry of ecutwfc Nicola Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact > On 10 Mar 2022, at 00:13, John McFarland via users > wrote: > > > I would like to do some simple all-electron DFT calculations. Does anyone > know where I might get pseudopotentials for this? I'm basically looking for > point charge nuclei. > ___ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] symmetry traces in sym_band.f90
Ok, I see.
Yours sincerely,
Hongyi
On Wed, Mar 9, 2022 at 9:04 PM Gerson J. Ferreira
wrote:
>
> To write the formatted symbols I use the "Tex for Gmail" extension (only
> works in Chrome), which allows me to use Latex expressions in the email and
> it compiles using Unicode text or PNG images. Here I'm using the unicode
> option.
>
> Regarding your question, we can say that the numerical QE matrix is A, while
> B is the representation that I want to work with. So I know both and the only
> unknown is U. For an algorithm on how to find U, please check:
>
>> M. Mozrzymas, M. Studziński, and M. Horodecki
>> Explicit constructions of unitary transformations between equivalent
>> irreducible representations
>> J. Phys. A. 47, 505203 (2014).
>
>
> My problem is that I want to use the QE wave-functions to do some
> calculation, but it needs to be in the B representation, so I need to find
> the similarity transformation (or basis transformation) U that takes A to B,
> so I can apply it to the QE wave-functions. As I said above, I have B (it's
> my choice of basis) and I need QE to calculate A, then my code finds U.
>
> Best,
> --
> Gerson J. Ferreira
> Prof. Dr. @ InFis - UFU
> --
> gjferreira.wordpress.com
> Institute of Physics
> Federal University of Uberlândia, Brazil
> --
>
>
> On Tue, Mar 8, 2022 at 10:28 PM Hongyi Zhao wrote:
>>
>> On Tue, Mar 8, 2022 at 10:00 PM Gerson J. Ferreira
>> wrote:
>> >
>> > I'm sorry, but it works with SOC as well. This is just a basic change of
>> > basis in group theory notation, it does not matter if we are dealing with
>> > single group or double group. Two representations are equivalent if they
>> > are related by an unitary transformation as A = U.B.U†,
>>
>> How do you enter Unicode symbols such as "†" in email and keep their
>> formatted as they are, i.e., displayed as a superscript here?
>>
>> > where A are the representation matrices in one basis, and B the
>> > representation matrices in another basis, and the unitary transformation U
>> > is the same for all operators. So I just want to find the change of basis
>> > U.
>>
>> OK. Let me describe it further. Here, we have 3 matrices, A, B, and U.
>> You want to find U. So I want to clarify the following questions:
>>
>> 1. Is the QE numerical wave-function corresponding to A or B?
>> 2. In this unitary transformation, A = U.B.U†, suppose you only know
>> A, then it may have many possible (B, U) pairs which meet the
>> similarity transformation or conjugation condition [1].
>>
>> Maybe I don't really understand the essence of the problem, or I don't
>> really understand your meaning. Criticism and correction are welcome.
>>
>> > Maybe you are confused by my example where I started with the single group
>> > irreps for graphene and later I showed the 4x4 double group matrix. But
>> > notice that for graphene the double group irreps are simply a direct
>> > product of spin with the single group irreps. In other words, the SOC in
>> > graphene is of the sigma_z type, so the spin blocks are decoupled.
>>
>> A small supplement, the sigma_z is the 3rd Pauli matrix defined in
>> Mathematica:
>>
>> PauliMatrix[3]
>> {{1, 0}, {0, -1}}
>>
>>
>> > Nevertheless, the graphene example is just a particular simple case. The
>> > change of basis and everything discussed here is valid for any single or
>> > double group.
>> >
>> > I'm thankful for the discussion and the tip about the sym_band_sub.f90 in
>> > the thermo_pw code. This will certainly help us finish our code and paper.
>> > I'll let you known once we have a first draft and make the code public.
>>
>> You're welcome. Wish you all the best!
>>
>> [1] https://en.wikipedia.org/wiki/Matrix_similarity
>>
>> Yours,
>> Hongyi
>>
--
Assoc. Prof. Hongsheng Zhao
Theory and Simulation of Materials
Hebei Vocational University of Technology and Engineering
No. 473, Quannan West Street, Xindu District, Xingtai, Hebei province
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] symmetry traces in sym_band.f90
On Wed, Mar 9, 2022 at 9:04 PM Gerson J. Ferreira
wrote:
>
> To write the formatted symbols I use the "Tex for Gmail" extension (only
> works in Chrome), which allows me to use Latex expressions in the email and
> it compiles using Unicode text or PNG images. Here I'm using the unicode
> option.
It seems that the following is a similar tool for Firefox:
https://github.com/fred-wang/TeXZilla
But I'm still not sure, and here [1] I filed an issue to ask the developer.
[1] https://github.com/fred-wang/TeXZilla/issues/74
Best Regards,
Hongyi
> Regarding your question, we can say that the numerical QE matrix is A, while
> B is the representation that I want to work with. So I know both and the only
> unknown is U. For an algorithm on how to find U, please check:
>
>> M. Mozrzymas, M. Studziński, and M. Horodecki
>> Explicit constructions of unitary transformations between equivalent
>> irreducible representations
>> J. Phys. A. 47, 505203 (2014).
>
>
> My problem is that I want to use the QE wave-functions to do some
> calculation, but it needs to be in the B representation, so I need to find
> the similarity transformation (or basis transformation) U that takes A to B,
> so I can apply it to the QE wave-functions. As I said above, I have B (it's
> my choice of basis) and I need QE to calculate A, then my code finds U.
>
> Best,
> --
> Gerson J. Ferreira
> Prof. Dr. @ InFis - UFU
> --
> gjferreira.wordpress.com
> Institute of Physics
> Federal University of Uberlândia, Brazil
> --
>
>
> On Tue, Mar 8, 2022 at 10:28 PM Hongyi Zhao wrote:
>>
>> On Tue, Mar 8, 2022 at 10:00 PM Gerson J. Ferreira
>> wrote:
>> >
>> > I'm sorry, but it works with SOC as well. This is just a basic change of
>> > basis in group theory notation, it does not matter if we are dealing with
>> > single group or double group. Two representations are equivalent if they
>> > are related by an unitary transformation as A = U.B.U†,
>>
>> How do you enter Unicode symbols such as "†" in email and keep their
>> formatted as they are, i.e., displayed as a superscript here?
>>
>> > where A are the representation matrices in one basis, and B the
>> > representation matrices in another basis, and the unitary transformation U
>> > is the same for all operators. So I just want to find the change of basis
>> > U.
>>
>> OK. Let me describe it further. Here, we have 3 matrices, A, B, and U.
>> You want to find U. So I want to clarify the following questions:
>>
>> 1. Is the QE numerical wave-function corresponding to A or B?
>> 2. In this unitary transformation, A = U.B.U†, suppose you only know
>> A, then it may have many possible (B, U) pairs which meet the
>> similarity transformation or conjugation condition [1].
>>
>> Maybe I don't really understand the essence of the problem, or I don't
>> really understand your meaning. Criticism and correction are welcome.
>>
>> > Maybe you are confused by my example where I started with the single group
>> > irreps for graphene and later I showed the 4x4 double group matrix. But
>> > notice that for graphene the double group irreps are simply a direct
>> > product of spin with the single group irreps. In other words, the SOC in
>> > graphene is of the sigma_z type, so the spin blocks are decoupled.
>>
>> A small supplement, the sigma_z is the 3rd Pauli matrix defined in
>> Mathematica:
>>
>> PauliMatrix[3]
>> {{1, 0}, {0, -1}}
>>
>>
>> > Nevertheless, the graphene example is just a particular simple case. The
>> > change of basis and everything discussed here is valid for any single or
>> > double group.
>> >
>> > I'm thankful for the discussion and the tip about the sym_band_sub.f90 in
>> > the thermo_pw code. This will certainly help us finish our code and paper.
>> > I'll let you known once we have a first draft and make the code public.
>>
>> You're welcome. Wish you all the best!
>>
>> [1] https://en.wikipedia.org/wiki/Matrix_similarity
>>
>> Yours,
>> Hongyi
>>
--
Assoc. Prof. Hongsheng Zhao
Theory and Simulation of Materials
Hebei Vocational University of Technology and Engineering
No. 473, Quannan West Street, Xindu District, Xingtai, Hebei province
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] symmetry traces in sym_band.f90
On Wed, Mar 9, 2022 at 9:04 PM Gerson J. Ferreira wrote: > > To write the formatted symbols I use the "Tex for Gmail" extension (only > works in Chrome), which allows me to use Latex expressions in the email and > it compiles using Unicode text or PNG images. Here I'm using the unicode > option. > > Regarding your question, we can say that the numerical QE matrix is A, while > B is the representation that I want to work with. So I know both and the only > unknown is U. For an algorithm on how to find U, please check: > >> M. Mozrzymas, M. Studziński, and M. Horodecki >> Explicit constructions of unitary transformations between equivalent >> irreducible representations >> J. Phys. A. 47, 505203 (2014). > > > My problem is that I want to use the QE wave-functions to do some > calculation, but it needs to be in the B representation, so I need to find > the similarity transformation (or basis transformation) U that takes A to B, > so I can apply it to the QE wave-functions. As I said above, I have B (it's > my choice of basis) and I need QE to calculate A, then my code finds U. Taking your aforementioned 2-dimensional matrices as an example, based on the tricks given here [1-2], I obtained the method as shown in the attachment. [1] https://mathematica.stackexchange.com/questions/98514/finding-a-unitary-matrix-in-mathematica [2] https://math.stackexchange.com/questions/4199837/find-a-matrix-for-a-unitary-transform-between-matrices-or-prove-that-there-is-no/4199915 Regards, Hongyi ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
