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.
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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?
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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?
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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?
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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.
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