Please be advised of scheduled maintenance on Thursday, September 26, 2024 beginning at approximately 5 pm EDT/ 2 pm PDT. Expect a minimum downtime of approximately 4 hours, barring any difficulties. All running tool sessions will expire during the maintenance window, please plan accordingly. We apologize for any inconvenience.
I am using MIT Atomic-Scale Modelling Toolkit. I am tried to determine DOS and Raman Spectra of a new material (not listed there) ZnSnS3 of Trigonal symmetry (R3c, No. 161). Cell index=5 in Quantum Espresso. I have put atomic parameter A=B=C = 6.97A0 & alpha=beta=gamma=57.8 deg. However, after simulation the INPUT file is not showing the proper entry. It is showing Tricling structure. Can you please look into the matter and help?
I am using MIT Atomic-Scale Modelling Toolkit. I tried to determine DOS and Raman Spectra of a new material (not listed there) ZnSnS3 of Trigonal symmetry (R3c, No. 161). Cell index=5 in Quantum Espresso. I have put atomic parameter A=B=C = 6.97A0 & alpha=beta=gamma=57.8 deg. However, after simulation the INPUT file is not showing the proper entry. It is showing Triclinic (Cell index=14) structure. Can you please look into the matter and help?
Ok, so you are trying to use the Quantum ESPRESSO subtool. Is there really a problem? If the structure and lattice vectors are correct, it doesn't matter if it is considered triclinic or if the actual Bravais lattice is identified.
0 Like 0 Dislike
David A Strubbe @ on
Hello, can you provide a bit more information about what you are trying to do? Which subtool are you trying to use?
Reply Report abuse
Please login to answer the question.
0 Like 0 Dislike
Anonymous @ on
I am using MIT Atomic-Scale Modelling Toolkit. I am tried to determine DOS and Raman Spectra of a new material (not listed there) ZnSnS3 of Trigonal symmetry (R3c, No. 161). Cell index=5 in Quantum Espresso. I have put atomic parameter A=B=C = 6.97A0 & alpha=beta=gamma=57.8 deg. However, after simulation the INPUT file is not showing the proper entry. It is showing Tricling structure. Can you please look into the matter and help?
Reply Report abuse
Please login to answer the question.
0 Like 0 Dislike
Anonymous @ on
I am using MIT Atomic-Scale Modelling Toolkit. I tried to determine DOS and Raman Spectra of a new material (not listed there) ZnSnS3 of Trigonal symmetry (R3c, No. 161). Cell index=5 in Quantum Espresso. I have put atomic parameter A=B=C = 6.97A0 & alpha=beta=gamma=57.8 deg. However, after simulation the INPUT file is not showing the proper entry. It is showing Triclinic (Cell index=14) structure. Can you please look into the matter and help?
Reply Report abuse
Please login to answer the question.
0 Like 0 Dislike
David A Strubbe @ on
Ok, so you are trying to use the Quantum ESPRESSO subtool. Is there really a problem? If the structure and lattice vectors are correct, it doesn't matter if it is considered triclinic or if the actual Bravais lattice is identified.
Report abuse