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] on VCA for use in d3q calculation
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 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_Cx > > 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 > 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) > 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 -- 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) users mailing list
Re: [QE-users] on VCA for use in d3q calculation
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 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) > 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
[QE-users] on VCA for use in d3q calculation
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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
