Discussions

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  Manual submission for NPT ensemble with vc relax

  chenyubi14 asked Dec 13, 2023 in Q&A · Answered

  

  

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  Wrong symmetry identified by cellconstructor symph package

  chenyubi14 asked Dec 12, 2023 in Q&A · Answered

  

  

  

  

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  Error: "Attempt to fetch from allocatable variable IMAP_IRR when it is not allocated"

  hellolori asked Dec 18, 2023 in Q&A · Answered

  

  

  

  

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  NPT relaxation issue

  matukumilli asked Jul 13, 2023 in Q&A · Answered

  

  

  

  

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  Free energy minimization doest not end at the minimum

  mahelz asked Nov 16, 2023 in Q&A · Unanswered

  

  

  

  

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  New release 1.4 of the SSCHA

  enhancement New feature or request cleaning cleaning of the code speedup Make the execution of the code faster

  mesonepigreco started Nov 21, 2023 in General

  

  

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  constrain the SSCHA simulation to the R3m symmetry

  ZhichaoLiu-0306 asked Jun 15, 2021 in Q&A · Answered

  

  

  

  

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  The structure should become stable?

  Prutthi asked Nov 11, 2023 in Q&A · Answered

  

  

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  use ensemble.update_weights to simulate a different temperature

  chenyubi14 asked Oct 11, 2023 in Q&A · Answered

  

  

  

  

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  The calculation is unable to locate the required pseudopotential

  Prutthi asked Nov 1, 2023 in Q&A · Answered

  

  

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  How to extend the SSCHA min of 2x2x2 SC to for e.g. 4x4x2. SC?

  matukumilli asked Nov 4, 2023 in Q&A · Answered

  

  

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  Regarding obtaining detailed information about the new structure

  Prutthi asked Oct 24, 2023 in Q&A · Answered

  

  

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  Some questions about modified version QE (5.1.0)

  ZhongyuWAN asked Oct 15, 2023 in Q&A · Answered

  

  

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  Parallelising the SSCHA minimization

  FlemkMeserath asked Oct 9, 2023 in Q&A · Answered

  

  

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  Free energy calculations of competing CDW phases

  kw600 asked Sep 26, 2023 in Q&A · Answered

  

  

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  Regarding the convergence of SSCHA calculations

  hellolori asked Sep 1, 2023 in Q&A · Answered

  

  

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  How to parallel SSCHA+QE on two different computing nodes on a cluster?

  hellolori asked Aug 25, 2023 in Q&A · Answered

  

  

  

  

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  Installation on Mac M1 Arm64

  xiaodi0303 asked Jul 21, 2023 in Q&A · Answered

  

  

  

  

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  How to parallel SSCHA+QE on two different computing nodes on a cluster?

  hellolori started Aug 25, 2023 in General · Closed

  

  

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  convergence and large stochastic error

  kw600 asked Aug 23, 2023 in Q&A · Answered

  

  

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  Puzzling results of phonon calculations of gold ( QE + SSCHA)

  hellolori asked Aug 20, 2023 in Q&A · Closed · Answered

  

  

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  bug report

  bug Something isn't working

  kw600 started Jul 27, 2023 in General

  

  

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  problem with the example of the quantum espresso calculator for Gold

  Tongca asked Jul 24, 2023 in Q&A · Answered

  

  

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  2023 School on the SSCHA code!

  mesonepigreco started Apr 18, 2023 in General

  

  

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  Very large stochastic error of FC gradient modulus

  kw600 asked Jul 19, 2023 in Q&A · Answered

  

  

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