[QE-users] Inquiry Regarding the atomic displacement in Phonon Calculation
Dear QE Community, I hope this message finds you well. First and foremost, I want to express my gratitude for the assistance and guidance you have provided in the QE community, which has been immensely beneficial to me. I have a long-standing question that I hope you can help me with. In phonon calculations, we obtain vibration frequencies and eigenvectors from the matdyn.out file. I am particularly interested in understanding how to interpret the vibration modes. For example, freq (1) = -0.01 [THz] = -0.20 [cm-1] ( 0.010966 0.00-0.007875 0.00 0.408025 0.00 ) ( 0.010966 0.00-0.007875 0.00 0.408025 0.00 ) ( 0.010966 0.00-0.007875 0.00 0.408025 0.00 ) ( 0.010966 0.00-0.007875 0.00 0.408025 0.00 ) ( 0.010966 0.00-0.007875 0.00 0.408025 0.00 ) ( 0.010966 0.00-0.007875 0.00 0.408025 0.00 ) (0.010966, -0.007876, 0) represents the vibration displacement of the first atom or the normalized coordinates? Are the units in atomic units? For orthogonal cells, can these numbers be directly converted to atomic displacements, but how to convert for non-orthogonal cells? How should the imaginary part be understood? Thank you very much for your help. zhouchao___ 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] Difference between data file saved inside outdir
Hello all, After a spin-polarized scf calculation, I have several files such as wfcup#.hdf5, wfcdw#hdf5 etc in in outdir/prefix.save. The number of the files are equal to the 2*number of k points. However, after nscf calculation, I am getting more data files in the outdir (not in outdir/prefix.save). I have N number of prefix.wfc* files where N is the number of processor I used. What is the difference between these two type of files? Are they both wavefunction? If I delete them, will there be any problem? Sincerely, Abdul Muhaymin, Graduate student, Bilkent University, Ankara. ___ 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
