[QE-users] Error in Boltztrap code, while performing Spin Orbit Coupling (SOC) calculation
Hi everyone, We have performed a calculation for material CoHfSi with spin orbit coupling (SOC), using BoltzTrap code. In SOC case, we choose the full relativistic pseudopotential and added two flags, flags are such as lspinorb = .true. noncolin = .true. I am getting an error after this command *btp2 interpolate -m 2 -e -0.5 ./ * The error is Traceback (most recent call last): File "/home/hp/.local/bin/btp2", line 8, in sys.exit(btp2_main()) File "/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/interface.py", line 1315, in btp2_main parse_arguments() File "/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/interface.py", line 1304, in parse_arguments args.func(args) File "/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/interface.py", line 207, in parse_interpolate data = BoltzTraP2.dft.DFTData(args.directory, args.derivatives) File "/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/dft.py", line 501, in __init__ loaded = loader(directory, *args, **kwargs) File "/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/dft.py", line 469, in __init__ r = BoltzTraP2.io.parse_ESPRESSO_xml(filename) File "/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/io.py", line 1436, in parse_ESPRESSO_xml nruter.update(_parse_ESPRESSO_bands(xml_tree)) File "/home/hp/.local/lib/python3.8/site-packages/BoltzTraP2/io.py", line 1358, in _parse_ESPRESSO_bands raise ValueError( *ValueError: non-collinear ESPRESSO calculations are not supported yet* Please help me to solve this error. I have also done this calculation without spin orbit coupling, I was not getting any error. Without spin orbit coupling case, scalar relativistic pseudopotential is taken and those flags are not added (lspinorb = .true. noncolin = .true.) Thanks and regards Sadhana ___ 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] Requested some guidelines in First-principles molecular dynamics
Hi Dr. Paulatto, Thank you so much for your comments. Actually, The paper ( https://doi.org/10.1103/PhysRevB.77.125218 ) extracted the temperature of each configuration from the mean square displacement per atom of the configuration (GaAs). In the harmonic approximation, they determined the relationship between mean square displacement and temperature T from the phonon density of states of bulk GaAs calculated by Giannozzi et al. The equation as follows: [image: image.png] Here is the figure they generated [image: image.png] So, now If I can find out the RMS of GaAs using CPMD, I will try to observe the corresponding configuration of GaAs atoms. Finally, the atomic positions will be the input of Quantum Espresso pw.x etc ( I mean normally how do we calculate dielectric constant in QE). Can I use it ( https://anharmonic.github.io/thermal2/#d3_r2qx-code) for the same purpose? Best Hasan On Wed, Jan 10, 2024 at 3:13 PM Lorenzo Paulatto wrote: > I would guess that you calculate the static dielectric constant at the > temperature-dependent volume (experimental, or quasi-harmonic) and you are > 90% of the way there. Do you have a specific reason to believe that it > would be proportional to the RMS ? > > Btw, the code d3_r2q.x included with the "anharmonic" package can compute > the RMS from an inexpensive phonon calculation, maybe have a look at it > before doing a large supercell MD. > > https://anharmonic.github.io/thermal2/#d3_r2qx-code > cheers > > On 10/01/2024 19:35, Md. Jahid Hasan Sagor wrote: > > Actually, I have to calculate Dielectric constant for GaAs for different > temperatures (not 0 k). To do that, I need to extract atomic positions for > different RMS using CPMD. If anyone know someone/ or give some guidelines, > it would be great help for me. > > Thank you. > > On Tue, Jan 9, 2024, 2:09 PM Md. Jahid Hasan Sagor > wrote: > >> Dear QE community, >> >> I want to calculate the mean square displacement of GaAs using CPMD. From >> the mean square displacement, I want to extract the configuration of atoms >> (e.g atomic position of Ga and As). Could anyone please give me some >> guidelines on how I can perform it? Should I use only the cp.x package or >> by other means? Your time and suggestions would be a great help for me. >> >> Best Regards >> Md Jahid Hasan >> PhD Student, Mechanical Engineering >> University of Maine >> > > ___ > 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.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université > phone: +33 (0)1 442 79822 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ > 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 > ___ > 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] Requested some guidelines in First-principles molecular dynamics
I would guess that you calculate the static dielectric constant at the temperature-dependent volume (experimental, or quasi-harmonic) and you are 90% of the way there. Do you have a specific reason to believe that it would be proportional to the RMS ? Btw, the code d3_r2q.x included with the "anharmonic" package can compute the RMS from an inexpensive phonon calculation, maybe have a look at it before doing a large supercell MD. https://anharmonic.github.io/thermal2/#d3_r2qx-code cheers On 10/01/2024 19:35, Md. Jahid Hasan Sagor wrote: Actually, I have to calculate Dielectric constant for GaAs for different temperatures (not 0 k). To do that, I need to extract atomic positions for different RMS using CPMD. If anyone know someone/ or give some guidelines, it would be great help for me. Thank you. On Tue, Jan 9, 2024, 2:09 PM Md. Jahid Hasan Sagor wrote: Dear QE community, I want to calculate the mean square displacement of GaAs using CPMD. From the mean square displacement, I want to extract the configuration of atoms (e.g atomic position of Ga and As). Could anyone please give me some guidelines on how I can perform it? Should I use only the cp.x package or by other means? Your time and suggestions would be a great help for me. Best Regards Md Jahid Hasan PhD Student, Mechanical Engineering University of Maine ___ 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 listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ 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] Requested some guidelines in First-principles molecular dynamics
Actually, I have to calculate Dielectric constant for GaAs for different temperatures (not 0 k). To do that, I need to extract atomic positions for different RMS using CPMD. If anyone know someone/ or give some guidelines, it would be great help for me. Thank you. On Tue, Jan 9, 2024, 2:09 PM Md. Jahid Hasan Sagor wrote: > Dear QE community, > > I want to calculate the mean square displacement of GaAs using CPMD. From > the mean square displacement, I want to extract the configuration of atoms > (e.g atomic position of Ga and As). Could anyone please give me some > guidelines on how I can perform it? Should I use only the cp.x package or > by other means? Your time and suggestions would be a great help for me. > > Best Regards > Md Jahid Hasan > PhD Student, Mechanical Engineering > University of Maine > ___ 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] ph.x
Dear Elham, you can browse the source distribution, look for example to PHonon/examples/README, where the provided examples are listed. Then you can try to study those examples that fit your needs (many are for crystal structures). Moreover, there are tutorials available online, besides Google Search, you might find helpful the related QE web site page: https://www.quantum-espresso.org/tutorials/ Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cant...@spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno mer 10 gen 2024 alle ore 16:51 Elham Rezaee ha scritto: > 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 > ___ 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
