Discussions

• 1 You must be logged in to vote

  🙏

  How to start with thermal conductivity calculation

  biglinn asked Sep 18, 2024 in Q&A · Answered

  

  

  

  

  19
• 1 You must be logged in to vote

  💬

  How to determine the final crystal structure after SSCHA minimisation?

  jgSi1113 started Sep 28, 2024 in General

  

  

  0
• 1 You must be logged in to vote

  🙏

  Unable to install SSCHA on Mac - ERROR: Could not build wheels for python-sscha

  halbuhai asked Jan 27, 2024 in Q&A · Unanswered

  

  

  

  

  9
• 1 You must be logged in to vote

  🙏

  Confusion about the interpolation from a small supercell to a denser q-mesh.

  jgSi1113 asked Jul 18, 2024 in Q&A · Answered

  

  

  

  

  4
• 1 You must be logged in to vote

  🙏

  LO-TO splitting in SSCHA

  JonathanSchmidt1 asked Jul 30, 2024 in Q&A · Unanswered

  

  

  0
• 1 You must be logged in to vote

  🙏

  Why does the "get_phonons_in_qpath" plot strange phonon dispersion?

  biglinn asked Jul 30, 2024 in Q&A · Unanswered

  

  

  2
• 1 You must be logged in to vote

  🙏

  Why does imaginary frequency appears just when the gradient of free energy reaches 0?

  biglinn asked Jul 25, 2024 in Q&A · Unanswered

  

  

  2
• 1 You must be logged in to vote

  🙏

  How to perform free energy minimization well?

  biglinn asked Jul 23, 2024 in Q&A · Unanswered

  

  

  2
• 1 You must be logged in to vote

  💬

  Imaginary frequency is reduced but not disappeared after the step of removing the imaginary frequency

  jgSi1113 started Jul 23, 2024 in General

  

  

  2
• 1 You must be logged in to vote

  🙏

  Does "ensemble.compute_ensemble" differ from manually DFT calculations?

  biglinn asked Jul 21, 2024 in Q&A · Unanswered

  

  

  2
• 1 You must be logged in to vote

  🙏

  LO-TO splitting and Born effective charges

  biglinn asked Jul 9, 2024 in Q&A · Answered

  

  

  12
• 1 You must be logged in to vote

  🙏

  SSCHA tutorial 2023: Tutorial 7: electron phonon coupling constant calculation

  ArchSony asked Jul 19, 2024 in Q&A · Answered

  

  

  4
• 1 You must be logged in to vote

  🙏

  Dynamical matrix does not satisfy the acoustic sum rule after several minimization steps

  Kurufinve asked Jul 17, 2024 in Q&A · Unanswered

  

  

  1
• 3 You must be logged in to vote

  🙏

  For the problem of atomic positions being too close in the calculated configuration

  woyolo990422 asked May 27, 2023 in Q&A · Answered

  

  

  

  

  3
• 1 You must be logged in to vote

  🙏

  Spacegroup changed in the relaxation

  kw600 asked Mar 20, 2024 in Q&A · Answered

  

  

  

  

  5
• 1 You must be logged in to vote

  🙏

  The order of components in files

  biglinn asked Jun 28, 2024 in Q&A · Answered

  

  

  1
• 1 You must be logged in to vote

  🙏

  Regarding materials for the tutorials of sscha-2023

  ArchSony asked Jun 20, 2024 in Q&A · Answered

  

  

  

  

  4
• 1 You must be logged in to vote

  🙏

  Question about generating harmonic dynamical matrcies

  biglinn asked Jun 24, 2024 in Q&A · Answered

  

  

  3
• 1 You must be logged in to vote

  🙏

  erro of energy minimization

  biglinn asked Jun 21, 2024 in Q&A · Answered

  

  

  5
• 1 You must be logged in to vote

  🙏

  uct_md.c:203 UCX ERROR

  biglinn asked Jun 6, 2024 in Q&A · Answered

  

  

  

  

  33
• 1 You must be logged in to vote

  🙏

  Unable to use more conformations

  ZhongyuWAN asked Jun 11, 2024 in Q&A · Answered

  

  

  

  

  6
• 1 You must be logged in to vote

  🙏

  Ensemble sampling structures is generated too far away

  chenyubi14 asked Apr 26, 2024 in Q&A · Unanswered

  

  

  

  

  8
• 1 You must be logged in to vote

  💬

  more imaginary when increasing temperature

  kw600 started Apr 16, 2024 in General

  

  

  

  

  8
• 1 You must be logged in to vote

  🙏

  Any possible ways to reduce the memory and compuational time for the d4?

  kw600 asked Apr 11, 2024 in Q&A · Answered

  

  

  2
• 1 You must be logged in to vote

  🙏

  Fail to reproduce the phonon dispersion of CDW materials at low temperatures

  hellolori asked Mar 26, 2024 in Q&A · Answered

  

  

  4