[QE-users] Stiffness Matrix
Hello everyone, I hope this message finds you well. I am currently engaged in a project where I aim to calculate the elastic properties of certain crystals using Quantum ESPRESSO (QE) and Density Functional Theory (DFT). My primary focus is on determining the stiffness, stress, and strain matrices for these crystals. Given the complexity of this task, I am reaching out to seek recommendations on any reliable and comprehensive sources, guides, or tutorials that can assist me in this process. If anyone has experience in this area or knows of resources that could guide me through these calculations, I would greatly appreciate your input. Thank you, Elham ___ 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] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data
Hi Team, I am reaching out for some clarification on the procedure for calculating the stiffness matrix. I understand that it involves applying various strains to our crystalline structure and then measuring the corresponding stress matrices, but I am unsure about the details of this process. My plan is to apply strains in the range of -1% to +1%. The approach, as I understand it, is to begin by adjusting the 'a' parameter in the x-direction by +1%, and then proceed to modify the other cell parameters such as 'ay', and so on. However, I am unclear about how to systematically organize the relationship between each applied strain and the resulting 3x3 stress tensor. This organization is crucial for the accurate assembly of the stiffness matrix. Additionally, the sequence in which the cell parameters should be deformed is a point of uncertainty for me. A clear and systematic approach is necessary to ensure the correct construction of the stiffness matrix, which is essential for calculating the elastic properties of our material. I aim to perform these calculations independently to acquire the stiffness matrix, like those found in the Material Project database, to further evaluate the material's elastic properties. Could you please provide guidance or point me to resources that could help clarify how to properly organize the strain and stress matrices and determine the sequence of cell parameter deformations? Thanks, Elham ___ 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] Stiffness, stress, strain tensor,
Thank you all for your resources, I will check them. My main problem is that how to get the stiffness tensor and how to apply the deformation on my structure to get the deformed structure and consequently the stress tensor from. Elham Rezaee, PhD student at the University of New Brunswick / Canada ___ 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] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data
Thank you so much for your generous offer to share the. I would love to take a look at it. Could you please send me the spreadsheet ? It would be a great help for my current project. Best, Elham Rezaee PhD student at UNB/Canada From: users on behalf of Marcelo Falcão de Oliveira via users Sent: Wednesday, November 22, 2023 2:43 PM To: Mpayami ; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data ❗External message: Use caution. Dear Rezaee, If it helps I have an excel spreadsheet that automatically calculates the elastic constants for you. You just copy and paste data from QE to the spreadsheet and vice versa. It automatically calculates 6 possible distortions for your unit cell, thus you run the QE calculations and paste back the stress matrices, thus you'll have all elastic constants. It also checks the stiffness matrix for elastic stability (eigenvalues) as well as calculates averages of Voigt, Reuss and Voigt-Reuss-Hill. The references used for all that are also cited in the spreadsheet. Just let me know. Regards, Em qua., 22 de nov. de 2023 às 14:46, Mpayami via users mailto:users@lists.quantum-espresso.org>> escreveu: Dear Elham, Hi. Once I was interested to do such direct calculations, I followed the method outlined in the following link: https://docs.materialsproject.org/methodology/materials-methodology/elasticity as well as the notes provided by Prof. Andrea Dal Corso in the DOC folder of Thermo_pw. Secondly, as Prof. Nicola Marzari suggested in reply to your post, please mention your affiliation in your posts. Hope that helps. Besr regards, Mahmoud Payami NSTRI, AEOI Tehran, Iran Email: mpay...@aeoi.org.ir<mailto:mpay...@aeoi.org.ir> Phone: +98(0)2182066504 - Original Message - ____ From: Elham Rezaee (elham.rez...@unb.ca<mailto:elham.rez...@unb.ca>) Date: 01/09/1402 15:54 To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Hi Team, I am reaching out for some clarification on the procedure for calculating the stiffness matrix. I understand that it involves applying various strains to our crystalline structure and then measuring the corresponding stress matrices, but I am unsure about the details of this process. My plan is to apply strains in the range of -1% to +1%. The approach, as I understand it, is to begin by adjusting the 'a' parameter in the x-direction by +1%, and then proceed to modify the other cell parameters such as 'ay', and so on. However, I am unclear about how to systematically organize the relationship between each applied strain and the resulting 3x3 stress tensor. This organization is crucial for the accurate assembly of the stiffness matrix. Additionally, the sequence in which the cell parameters should be deformed is a point of uncertainty for me. A clear and systematic approach is necessary to ensure the correct construction of the stiffness matrix, which is essential for calculating the elastic properties of our material. I aim to perform these calculations independently to acquire the stiffness matrix, like those found in the Material Project database, to further evaluate the material's elastic properties. Could you please provide guidance or point me to resources that could help clarify how to properly organize the strain and stress matrices and determine the sequence of cell parameter deformations? Thanks, Elham ___ 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/list
Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data
Thank all you for your help. I have figured out the method for calculating the Stiffness matrix after reviewing the Excel file references. Now, I have a question. I have relaxed my structure and now aim to deform its cell. I understand the need to adjust cell angles and edges when stress is imposed on the 3*3 matrix of cell parameters. So with the new structure that I have now I need to change a, b, c, alpha , beta and gamma if they are affected by this deformation. My compound is monoclinic but I relaxed it and I used ibrav zero. I am unsure about determining the new values for a, b, c, alpha, beta, and gamma in this deformed cell for my input file in DFT. Could you guide me ? Thank you, Elham Rezaee, PhD student at UNB/Canada From: Marcelo Falcão de Oliveira Sent: Thursday, November 23, 2023 3:06 PM To: Elham Rezaee Cc: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data ❗External message: Use caution. Dear Rezaee, Follow this link: https://docs.google.com/spreadsheets/d/1tCognzRwZsJuR9MUC7lkCkm4twChH48n/edit?usp=drive_link&ouid=110109392087915045068&rtpof=true&sd=true p.s.: It doesn't work in google, download instead. See the references, especially the first two. Regards, Em qui., 23 de nov. de 2023 às 12:33, Elham Rezaee mailto:elham.rez...@unb.ca>> escreveu: Thank you so much for your generous offer to share the. I would love to take a look at it. Could you please send me the spreadsheet ? It would be a great help for my current project. Best, Elham Rezaee PhD student at UNB/Canada From: users mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Marcelo Falcão de Oliveira via users mailto:users@lists.quantum-espresso.org>> Sent: Wednesday, November 22, 2023 2:43 PM To: Mpayami mailto:mpay...@aeoi.org.ir>>; Quantum ESPRESSO users Forum mailto:users@lists.quantum-espresso.org>> Subject: Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data ❗External message: Use caution. Dear Rezaee, If it helps I have an excel spreadsheet that automatically calculates the elastic constants for you. You just copy and paste data from QE to the spreadsheet and vice versa. It automatically calculates 6 possible distortions for your unit cell, thus you run the QE calculations and paste back the stress matrices, thus you'll have all elastic constants. It also checks the stiffness matrix for elastic stability (eigenvalues) as well as calculates averages of Voigt, Reuss and Voigt-Reuss-Hill. The references used for all that are also cited in the spreadsheet. Just let me know. Regards, Em qua., 22 de nov. de 2023 às 14:46, Mpayami via users mailto:users@lists.quantum-espresso.org>> escreveu: Dear Elham, Hi. Once I was interested to do such direct calculations, I followed the method outlined in the following link: https://docs.materialsproject.org/methodology/materials-methodology/elasticity as well as the notes provided by Prof. Andrea Dal Corso in the DOC folder of Thermo_pw. Secondly, as Prof. Nicola Marzari suggested in reply to your post, please mention your affiliation in your posts. Hope that helps. Besr regards, Mahmoud Payami NSTRI, AEOI Tehran, Iran Email: mpay...@aeoi.org.ir<mailto:mpay...@aeoi.org.ir> Phone: +98(0)2182066504 - Original Message - From: Elham Rezaee (elham.rez...@unb.ca<mailto:elham.rez...@unb.ca>) Date: 01/09/1402 15:54 To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Hi Team, I am reaching out for some clarification on the procedure for calculating the stiffness matrix. I understand that it involves applying various strains to our crystalline structure and then measuring the corresponding stress matrices, but I am unsure about the details of this process. My plan is to apply strains in the range of -1% to +1%. The approach, as I understand it, is to begin by adjusting the 'a' parameter in the x-direction by +1%, and then proceed to modify the other cell parameters such as 'ay', and so on. However, I am unclear about how to systematically organize the relationship between each applied strain and the resulting 3x3 stress tensor. This organization is crucial for the accurate assembly of the stiffness matrix. Additionally, the sequence in which the cell parameters should be deformed is a point of uncertainty for me. A clear and systematic approach is necessary to ensure the correct construction of the stiffness matrix, which is essential for calculating the elastic properties of our material. I aim to pe
[QE-users] Calculating Dielectric Constant
Dear Quantum ESPRESSO Users, I am currently working on a project that requires the calculation of the dielectric constant of a material, and I would like to use Quantum ESPRESSO for this purpose. I am reaching out to the community to ask for guidance on how to perform these calculations within the Quantum ESPRESSO framework. If any of you have experience with this or can point me towards relevant resources or documentation, I would greatly appreciate it. Specifically, I am looking for: 1. Any tutorials or user guides that cover the calculation of dielectric constants. Tips on how to set up my input files for these calculations. Any example input/output files that could aid my understanding. I am grateful for any assistance you can provide and am eager to contribute back to the community with my findings. Thank you for your time and help. Best regards, Elham Rezaee, PhD student University of New Brunswick, Canada ___ 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] ph.x
Dear Researchers, Does anyone have an input file of ph.x for a crystal structure? and any reference that helps me to learn this part. Thank you Elham Rezaee, PhD student University of New Brunswick, Canada ___ 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] Inquiry on Suitable Q-Points for Phonon-Dispersion Calculation in Triclinic System
Dear Users, I have successfully completed the band structure calculations for my triclinic system using the following high symmetry points: K_POINTS crystal_b 11 0 -0.5 0 10 0 0 0 10 0.5 0 0 0 0.5 -0.5 0 14 0 0 0 14 -0.5 0 0.5 0 -0.5 -0.5 0.5 17 0 0 0 10 0 0 0.5 0 0 -0.5 0.5 14 0 0 0 0 Upon plotting the phonon dispersion using these points, I noticed that the zero point is slightly shifted away from Gamma, instead of being exactly at Gamma. Having successfully completed the electron-phonon calculations using ph.x code, I am now preparing to perform phonon-dispersion calculations with matdyn.x. My question is whether I should use the same high symmetry points for the phonon-dispersion calculations, or if different q-points are required to correct this issue. Thank you for any guidance you can provide. Best regards, Elham Rezaee PhD Student University of New Brunswick, Canada ___ 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] Boltztrap Calculation
Dear Quantum Espresso Users, I hope this email finds you well. I am reaching out to seek assistance regarding a Boltztrap calculation I am attempting to perform on the ComputeCanada cluster. I have successfully completed relax and nscf calculations in Quantum Espresso (QE), and following the tutorial provided at https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/, I was able to generate the files prefix.structure and prefix.energy. However, I encountered difficulties obtaining the results for prefix.def and prefix.intract. I should mention that while I could obtain all these 4 files for the silicon (Si) material, I am facing challenges with my compound, which lacks symmetry. Despite employing the following command in Python to handle the 'No symmetry found' error: elif 'No symmetry found' in line: nsym = 1 try: print(nsym) except: nsym = 1 I am unable to generate prefix.def and prefix.intract files. Does anyone have suggestions on what steps I should take next to address this issue? Alternatively, does anyone possess a version of the Python file that effectively handles this part of the process? The link provided in the tutorial for qe2boltz.py seems to be inaccessible. Thank you, Best regards, Elham Rezaee, PhD University of New Brunswick, Canada ___ 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] Boltztrap Calculation
Thank you so much for your help. That is a real good point. Can you share the modified version of qe2boltz.py? Thanks, Elham , PhD Canada UNB Get Outlook for iOS<https://aka.ms/o0ukef> From: users on behalf of Davide Ceresoli Sent: Saturday, May 4, 2024 9:05:27 AM To: users@lists.quantum-espresso.org Subject: Re: [QE-users] Boltztrap Calculation ✉External message: Use caution. Dear Elham, ... in short: use BoltzTrap2! I have fixed qe2boltz.py but I don't recommend using Boltztrap 1... I have found the following glitches: - for spin polarized systems, it will compute the transport properties only of the spin up channel - if you don't change 'TETRA' to 'HISTO' in the file generated by qe2boltz.py, the Fermi level is miscalculated, with the result that even insulators will have a finite conductivity - when the Fermi level is inside the gap, the Seebeck coefficient is meaningless (don't plot it!) I'm writing this, hoping to help whoever is doing thermoelectric calculations. Do not blame "Reviewer #2" then... 😂 Best, D. On 5/3/24 14:50, Elham Rezaee wrote: > Dear Quantum Espresso Users, > I hope this email finds you well. I am reaching out to seek assistance > regarding > a Boltztrap calculation I am attempting to perform on the ComputeCanada > cluster. > I have successfully completed relax and nscf calculations in Quantum Espresso > (QE), and following the tutorial provided at > https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/ > <https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/>, I was > able to generate the files prefix.structure and prefix.energy. However, I > encountered difficulties obtaining the results for prefix.def and > prefix.intract. > I should mention that while I could obtain all these 4 files for the silicon > (Si) material, I am facing challenges with my compound, which lacks symmetry. > Despite employing the following command in Python to handle the 'No symmetry > found' error: /elif 'No symmetry found' in line:/ > /nsym = 1/ > /try:/ > /print(nsym)/ > /except:/ > /nsym = 1/ > > I am unable to generate prefix.def and prefix.intract files. > Does anyone have suggestions on what steps I should take next to address this > issue? Alternatively, does anyone possess a version of the Python file that > effectively handles this part of the process? The link provided in the > tutorial > for qe2boltz.py seems to be inaccessible. > Thank you, > Best regards, > Elham Rezaee, PhD > University of New Brunswick, Canada ___ 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 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] Boltztrap Calculation
Thank you so much for your help. Best, Elham , PhD,UNB Canada Get Outlook for iOS<https://aka.ms/o0ukef> From: users on behalf of Davide Ceresoli Sent: Monday, May 6, 2024 4:06:10 AM To: users@lists.quantum-espresso.org Subject: Re: [QE-users] Boltztrap Calculation ✉External message: Use caution. Here it is. I hope I haven't introduced new bugs. Please check if the results make sense! Anyway, I find it's much easier to do: pip install BoltzTraP2 btp2 -n 8 interpolate -m 20 ./scratch/ btp2 -n 8 integrate -b 5000 interpolation.bt2 300 400 500 600 ... HTH. D. On 5/4/24 14:44, Elham Rezaee wrote: > Thank you so much for your help. > That is a real good point. > Can you share the modified version of qe2boltz.py? > > Thanks, > Elham , PhD Canada UNB > > Get Outlook for iOS <https://aka.ms/o0ukef> > > *From:* users on behalf of Davide > Ceresoli > *Sent:* Saturday, May 4, 2024 9:05:27 AM > *To:* users@lists.quantum-espresso.org > *Subject:* Re: [QE-users] Boltztrap Calculation > ✉External message: Use caution. > > > Dear Elham, > ... in short: use BoltzTrap2! > > I have fixed qe2boltz.py but I don't recommend using Boltztrap 1... > > I have found the following glitches: > - for spin polarized systems, it will compute the transport properties > only of the spin up channel > - if you don't change 'TETRA' to 'HISTO' in the file generated by > qe2boltz.py, the Fermi level is miscalculated, with the result > that even insulators will have a finite conductivity > - when the Fermi level is inside the gap, the Seebeck coefficient > is meaningless (don't plot it!) > > I'm writing this, hoping to help whoever is doing thermoelectric > calculations. Do not blame "Reviewer #2" then... 😂 > > Best, > D. > > > > > On 5/3/24 14:50, Elham Rezaee wrote: >> Dear Quantum Espresso Users, >> I hope this email finds you well. I am reaching out to seek assistance >> regarding >> a Boltztrap calculation I am attempting to perform on the ComputeCanada >> cluster. >> I have successfully completed relax and nscf calculations in Quantum Espresso >> (QE), and following the tutorial provided at >> https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/ > <https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/> >> <https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/ > <https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/>>, I was >> able to generate the files prefix.structure and prefix.energy. However, I >> encountered difficulties obtaining the results for prefix.def and >> prefix.intract. >> I should mention that while I could obtain all these 4 files for the silicon >> (Si) material, I am facing challenges with my compound, which lacks symmetry. >> Despite employing the following command in Python to handle the 'No symmetry >> found' error: /elif 'No symmetry found' in line:/ >> /nsym = 1/ >> /try:/ >> /print(nsym)/ >> /except:/ >> /nsym = 1/ >> >> I am unable to generate prefix.def and prefix.intract files. >> Does anyone have suggestions on what steps I should take next to address this >> issue? Alternatively, does anyone possess a version of the Python file that >> effectively handles this part of the process? The link provided in the >> tutorial >> for qe2boltz.py seems to be inaccessible. >> Thank you, >> Best regards, >> Elham Rezaee, PhD >> University of New Brunswick, Canada > > ___ > 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 > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> -- +--+ Davide Ceresoli CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC) c/o University of Milan, via Golgi 19, 20133 Milan, Italy Email: davide.ceres...@cnr.it Phone: +39-02-50314276, +39-347-1001570 (mobile) Skype: dceresoli Web
Re: [QE-users] Boltztrap Calculation
Dear David, I wanted to update you on my progress with the script you provided. I've successfully run all the necessary parts and also managed to execute BoltzTraP. However, I'm encountering an issue where all output files, such as prefix.trace, are coming out empty. I'm currently working with the Compute Canada cluster, which only has BoltzTraP version 1 available. I also tried to install BoltzTraP 2 on my Windows system, but I was unable to do so. Could you possibly have any insights into why these output files might be empty? Thank you very much for your assistance. Best regards, Elham Rezaee, PhD, UNB Canada From: users on behalf of Davide Ceresoli Sent: Monday, May 6, 2024 4:06 AM To: users@lists.quantum-espresso.org Subject: Re: [QE-users] Boltztrap Calculation ✉External message: Use caution. Here it is. I hope I haven't introduced new bugs. Please check if the results make sense! Anyway, I find it's much easier to do: pip install BoltzTraP2 btp2 -n 8 interpolate -m 20 ./scratch/ btp2 -n 8 integrate -b 5000 interpolation.bt2 300 400 500 600 ... HTH. D. On 5/4/24 14:44, Elham Rezaee wrote: > Thank you so much for your help. > That is a real good point. > Can you share the modified version of qe2boltz.py? > > Thanks, > Elham , PhD Canada UNB > > Get Outlook for iOS <https://aka.ms/o0ukef> > > *From:* users on behalf of Davide > Ceresoli > *Sent:* Saturday, May 4, 2024 9:05:27 AM > *To:* users@lists.quantum-espresso.org > *Subject:* Re: [QE-users] Boltztrap Calculation > ✉External message: Use caution. > > > Dear Elham, > ... in short: use BoltzTrap2! > > I have fixed qe2boltz.py but I don't recommend using Boltztrap 1... > > I have found the following glitches: > - for spin polarized systems, it will compute the transport properties > only of the spin up channel > - if you don't change 'TETRA' to 'HISTO' in the file generated by > qe2boltz.py, the Fermi level is miscalculated, with the result > that even insulators will have a finite conductivity > - when the Fermi level is inside the gap, the Seebeck coefficient > is meaningless (don't plot it!) > > I'm writing this, hoping to help whoever is doing thermoelectric > calculations. Do not blame "Reviewer #2" then... 😂 > > Best, > D. > > > > > On 5/3/24 14:50, Elham Rezaee wrote: >> Dear Quantum Espresso Users, >> I hope this email finds you well. I am reaching out to seek assistance >> regarding >> a Boltztrap calculation I am attempting to perform on the ComputeCanada >> cluster. >> I have successfully completed relax and nscf calculations in Quantum Espresso >> (QE), and following the tutorial provided at >> https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/ > <https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/> >> <https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/ > <https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/>>, I was >> able to generate the files prefix.structure and prefix.energy. However, I >> encountered difficulties obtaining the results for prefix.def and >> prefix.intract. >> I should mention that while I could obtain all these 4 files for the silicon >> (Si) material, I am facing challenges with my compound, which lacks symmetry. >> Despite employing the following command in Python to handle the 'No symmetry >> found' error: /elif 'No symmetry found' in line:/ >> /nsym = 1/ >> /try:/ >> /print(nsym)/ >> /except:/ >> /nsym = 1/ >> >> I am unable to generate prefix.def and prefix.intract files. >> Does anyone have suggestions on what steps I should take next to address this >> issue? Alternatively, does anyone possess a version of the Python file that >> effectively handles this part of the process? The link provided in the >> tutorial >> for qe2boltz.py seems to be inaccessible. >> Thank you, >> Best regards, >> Elham Rezaee, PhD >> University of New Brunswick, Canada > > ___ > 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
[QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation
Dear Quantum ESPRESSO Users, I am currently performing calculations using BoltzTrap and have encountered an issue that I hope you might help me resolve. I ran BoltzTrap using an unsymmetric CIF file, but my resulting prefix.trace file is empty, displaying values like the attachment. Does anyone have any ideas why this might be happening or suggestions on how to fix it? Thank you, Best regards, Elham Rezaee, UNB, Canada, PhD ___ 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] Help Needed with Empty Trace File in BoltzTrap Calculation
Thank you for your explanation. Do you have any recommendation to fix the situation ? I am not sure weather I should change the Fermi in the python file, or in my calculation. Thanks, Elham PhD, UNB, Canada From: users on behalf of Davide Ceresoli Sent: Thursday, May 9, 2024 7:12 AM To: users@lists.quantum-espresso.org Subject: Re: [QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation ✉External message: Use caution. Dear Elham, your Ef is such that there are -2 electrons in the solid. Probably Ef is inside a band gap, or in the wrong range. Obviously if the DOS is vanishing, all quantities are vanishing or ill-defined (zero divided by zero). Best, D. On 5/8/24 18:36, Elham Rezaee wrote: > Dear Quantum ESPRESSO Users, > I am currently performing calculations using BoltzTrap and have encountered an > issue that I hope you might help me resolve. I ran BoltzTrap using an > unsymmetric CIF file, but my resulting prefix.trace file is empty, displaying > values like the attachment. Does anyone have any ideas why this might be > happening or suggestions on how to fix it? > Thank you, > Best regards, > Elham Rezaee, > UNB, Canada, PhD > ___ 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 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
