tdep-developers/tdep

Issues

• Symmetry Implementation Question

  #67 opened 18 days ago by ejmeitz
  6

• ENH: Stop when no symmetry is found

  #65 opened 8 months ago by flokno
  0

• How to show more shells

  #99 opened 2 months ago by Guodonglin-cqust
  0

• ENH: Add `average_structure` to public code

  #97 opened 2 months ago by flokno
  0

• [ERROR] Symmetry error: Inconsistency in symmetry table

  #96 opened 2 months ago by stus57
  3

• ENH: Add binary to compute energy contributions

  #93 opened 3 months ago by flokno
  0

• Citations: Add Simoncelli and Fiorentino to thermal_transport output

  #88 opened 3 months ago by flokno
  0

• Documentation: Move `important_settings` to wiki?

  #90 opened 3 months ago by flokno
  1

• Compilation error in new TDEP version

  #83 opened 4 months ago by mayankaditya
  4

• [ERROR] "Bad operation Z singlets" for monoclinic structure

  #87 opened 4 months ago by flokno
  0

• [ERROR] fatal error: 'CGAL/gmpq.h' file not found

  #84 opened 4 months ago by LaiaJP
  7

• Check and fix newer Intel compilers

  #86 opened 4 months ago by flokno
  1

• [PROBLEM] canonical_configuration and small positive frequencies

  #82 opened 5 months ago by flokno
  2

• [ERROR] negative phonon frequency in TDEP

  #81 opened 5 months ago by WenjiangZhou
  2

• Hello, I am looking for the June 2018 release, can you send my email (mmjian424@gmail.com). Thank you very much.

  #80 opened 5 months ago by jmm13273045260
  1

• ENH: Add link to troubleshooting in issue template

  #72 opened 6 months ago by flokno
  0

• NO outfile.sqe.hdf5 output file

  #77 opened 6 months ago by tingguangli
  10

• [ERROR] libmpi_mpifh.so: undefined reference to `memcpy@GLIBC_2.14'

  #70 opened 6 months ago by Guodonglin-cqust
  24

• `dump_dynamical_matrices` does not provide a `manpage`

  #78 opened 6 months ago by flokno
  0

• CLARIFICATION

  #75 opened 6 months ago by delchere
  3

• mpirun noticed that process rank 0 with PID 0 on node tingguang-li exited on signal 9 (Killed)Your error message

  #74 opened 6 months ago by tingguangli
  1

• Question: Can NPT simulations be used to get IFCs in TDEP

  #73 opened 6 months ago by rashidrafeek
  2

• [ERROR] exit code 4: symmetry error. Could not locate tuplet

  #71 opened 6 months ago by R3aptor
  1

• [phonon_dispersion_relations] ERROR exit code 4: symmetry error

  #68 opened 7 months ago by chewingram
  8

• ERROR: the unique shells where perhaps not as unique as I thought.

  #64 opened 8 months ago by chejunwei2
  3

• Some HPC platforms impose mpirun for execution

  #66 opened 7 months ago by mjv500
  1

• lineshape --readpath is not working

  #62 opened 8 months ago by mayankaditya
  5

• dump_dynamical_matrices from TDEP to QE

  #61 opened 8 months ago by Guodonglin-cqust
  5

• Using LAMMPS as the force calculator

  #58 opened 8 months ago by antonf-ekb
  5

• [ERROR] Segfault when using sample_from_md

  #59 opened 8 months ago by ajjackson
  3

• [ERROR] No method to plot fat (projected) phonon dispersion

  #57 opened 8 months ago by Seungwoo-Yoo
  2

• [ERROR] The ultra-long lifetime is disregarded in the dumpgrid files for thermal conductivity calculation at very low temperatures.

  #56 opened 9 months ago by Surefire618
  0

• [ERROR] rc2 cutoff convergence test

  #55 opened 9 months ago by WenjiangZhou
  4

• [ERROR] Your error message

  #54 opened 9 months ago by WenjiangZhou
  0

• Job killed “extract_forceconstants”

  #52 opened 9 months ago by lshannnnn
  1

• Regarding the ELASTIC CONSTANTS (GPa) output by TDEP

  #50 opened 9 months ago by obaica
  2

• [ERROR] exit code 4: symmetry error Bad operation singlets

  #51 opened 9 months ago by sgyang345
  1

• exit code 4: symmetry error

  #47 opened 10 months ago by legens123l
  5

• [QUERY] Is there a way to label (IR) active phonon modes as LO and TO?

  #46 opened 10 months ago by idscum
  2

• exit code 4: symmetry error

  #40 opened 10 months ago by ganesh028
  24

• forrtl: severe (174): SIGSEGV, segmentation fault occurred when using extract force constants

  #45 opened 10 months ago by davy12344
  2

• Job get killed: Extract force constant

  #44 opened 10 months ago by tingguangli
  0

• An error occurred in MPI_Pack

  #42 opened 10 months ago by tingguangli
  2

• Wrongly read vasp AIMD time in MSD plot

  #43 opened 10 months ago by tingguangli
  2

• Evaluate & Save System Energy from Force Constants

  #37 opened a year ago by ejmeitz
  23

• [ERROR] Born effective charge not Hermitian

  #33 opened a year ago by kli103
  1

• [ERROR] LAMMPS Format Option Segfaults

  #35 opened a year ago by ejmeitz
  10

• Flat bands of phonon dispersion calculation

  #34 opened a year ago by Ssingsen
  1

• Convert TDEP force constants as inputs for other BTE codes

  #31 opened a year ago by ZKC19940412
  1

• Error during the compilation

  #32 opened a year ago by arpitem
  1