tdep-developers tdep issues

tdep-developers / tdep

The Temperature Dependent Effective Potentials (TDEP) code

MIT License

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issues

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2PDOS

#94 flokno opened 5 days ago
0
ENH: Add binary to compute energy contributions

#93 flokno opened 1 week ago
0
Adding references for off-diagonal thermal conductivity (#88)

#92 OrbitalC closed 1 week ago
2
Adding binary for four phonons thermal conductivity

#91 OrbitalC opened 1 week ago
3
Documentation: Move `important_settings` to wiki?

#90 flokno opened 1 week ago
1
ENH: 2D Polar Forces

#89 flokno opened 2 weeks ago
0
Citations: Add Simoncelli and Fiorentino to thermal_transport output

#88 flokno closed 1 week ago
0
[ERROR] "Bad operation Z singlets" for monoclinic structure

#87 flokno opened 2 weeks ago
0
Check and fix newer Intel compilers

#86 flokno closed 2 weeks ago
1
mdsim | fix displacement unit (-> A), add velocities

#85 flokno closed 1 month ago
0
[ERROR] fatal error: 'CGAL/gmpq.h' file not found

#84 LaiaJP closed 2 weeks ago
7
Compilation error in new TDEP version

#83 mayankaditya closed 2 weeks ago
4
[PROBLEM] canonical_configuration and small positive frequencies

#82 flokno opened 2 months ago
2
[ERROR] negative phonon frequency in TDEP

#81 WenjiangZhou closed 2 months ago
2
Hello, I am looking for the June 2018 release, can you send my email (mmjian424@gmail.com). Thank you very much.

#80 jmm13273045260 closed 2 months ago
1
fix | linking for dump_dynamical_matrices (#76)

#79 flokno closed 2 months ago
0
`dump_dynamical_matrices` does not provide a `manpage`

#78 flokno opened 2 months ago
0
NO outfile.sqe.hdf5 output file

#77 tingguangli closed 2 months ago
10
fix | linking for dump_dynamical_matrices

#76 flokno closed 2 months ago
0
CLARIFICATION

#75 delchere opened 3 months ago
3
mpirun noticed that process rank 0 with PID 0 on node tingguang-li exited on signal 9 (Killed)Your error message

#74 tingguangli closed 3 months ago
1
Question: Can NPT simulations be used to get IFCs in TDEP

#73 rashidrafeek closed 3 months ago
2
ENH: Add link to troubleshooting in issue template

#72 flokno opened 3 months ago
0
[ERROR] exit code 4: symmetry error. Could not locate tuplet

#71 R3aptor closed 3 months ago
1
[ERROR] libmpi_mpifh.so: undefined reference to `memcpy@GLIBC_2.14'

#70 Guodonglin-cqust closed 2 months ago
24
ENH: Add phasespace surface

#69 flokno closed 2 weeks ago
0
[phonon_dispersion_relations] ERROR exit code 4: symmetry error

#68 chewingram closed 3 months ago
8
Symmetry Implementation Question

#67 ejmeitz opened 4 months ago
6
Some HPC platforms impose mpirun for execution

#66 mjv500 opened 4 months ago
1
ENH: Stop when no symmetry is found

#65 flokno opened 4 months ago
0
ERROR: the unique shells where perhaps not as unique as I thought.

#64 chejunwei2 closed 4 months ago
3
MAINT: lineshape options, simulation dataset

#63 flokno closed 5 months ago
0
lineshape --readpath is not working

#62 mayankaditya closed 5 months ago
5
dump_dynamical_matrices from TDEP to QE

#61 Guodonglin-cqust opened 5 months ago
5
fix issue 59 | samples_from_md should only be used for MDs

#60 flokno closed 5 months ago
0
[ERROR] Segfault when using sample_from_md

#59 ajjackson closed 5 months ago
3
Using LAMMPS as the force calculator

#58 antonf-ekb closed 5 months ago
5
[ERROR] No method to plot fat (projected) phonon dispersion

#57 Seungwoo-Yoo closed 5 months ago
2
[ERROR] The ultra-long lifetime is disregarded in the dumpgrid files for thermal conductivity calculation at very low temperatures.

#56 Surefire618 opened 5 months ago
0
[ERROR] rc2 cutoff convergence test

#55 WenjiangZhou closed 6 months ago
4
[ERROR] Your error message

#54 WenjiangZhou closed 6 months ago
0
Small fixes to recover_dump_dynmat before merge

#53 flokno closed 6 months ago
2
Job killed “extract_forceconstants”

#52 lshannnnn closed 6 months ago
1
[ERROR] exit code 4: symmetry error Bad operation singlets

#51 sgyang345 closed 6 months ago
1
Regarding the ELASTIC CONSTANTS (GPa) output by TDEP

#50 obaica closed 6 months ago
2
first stab to recover dump_dynamical_matrices in public branch

#49 mjv500 closed 6 months ago
6
Add off-diagonal contribution to the thermal conductivity in BTE solver

#48 OrbitalC closed 6 months ago
10
exit code 4: symmetry error

#47 legens123l opened 6 months ago
5
[QUERY] Is there a way to label (IR) active phonon modes as LO and TO?

#46 idscum closed 6 months ago
2
forrtl: severe (174): SIGSEGV, segmentation fault occurred when using extract force constants

#45 davy12344 closed 7 months ago
2