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Inconsistent results between phonon rattling and MD
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11
|
196
|
April 15, 2024
|
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Convert effective harmonic model to phonopy format
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4
|
46
|
April 8, 2024
|
|
Phonon rattle structure generation
|
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2
|
66
|
March 31, 2024
|
|
ModuleNotFoundError: No module named 'hiphive.fitting'
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|
1
|
65
|
February 20, 2024
|
|
How to use hipfive
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1
|
236
|
January 3, 2024
|
|
MD simulation
|
|
11
|
340
|
November 13, 2023
|
|
Error in generating 3rd and fourth force constants
|
|
3
|
136
|
November 10, 2023
|
|
4th-order force constants
|
|
7
|
279
|
October 31, 2023
|
|
Thermal conductivity from MD
|
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3
|
211
|
October 17, 2023
|
|
SCPH error
|
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2
|
175
|
October 5, 2023
|
|
hiPhive dispersion curve differs from phonopy one
|
|
2
|
216
|
September 5, 2023
|
|
Set up structure container for structures & forces calculated by DFT
|
|
7
|
253
|
August 15, 2023
|
|
3rd order force constant(Order not in order)
|
|
5
|
292
|
July 13, 2023
|
|
Generate_mc_rattled_structures error
|
|
3
|
194
|
July 6, 2023
|
|
'Order not in orders' error
|
|
1
|
188
|
May 26, 2023
|
|
AttributeError while running "long-range-corrections.ipynb"
|
|
1
|
252
|
March 4, 2023
|
|
Hiphive is not able to correct the little negative modes
|
|
1
|
303
|
February 21, 2023
|
|
The conversion of the second-order(third-order) force constants about tdep format
|
|
1
|
525
|
February 13, 2023
|
|
Using real DFT calculations instead of EMT potential
|
|
2
|
373
|
February 2, 2023
|
|
Difference rmse for train and test
|
|
4
|
356
|
January 5, 2023
|
|
Forece constants conversion from hiphive to hdf5 question?
|
|
2
|
383
|
December 27, 2022
|
|
What is the best strategy of extracting 3rd force constants?
|
|
1
|
304
|
December 10, 2022
|
|
Read and convert ASE fcs to Phonopy format
|
|
1
|
374
|
October 12, 2022
|
|
Enforcing rotational symmetry to phonopy obtained FC
|
|
3
|
454
|
August 5, 2022
|
|
Unable to read force_constant
|
|
2
|
510
|
July 14, 2022
|
|
Third-order force constants exactly null
|
|
3
|
439
|
June 30, 2022
|
|
Application of Rotational Sum Rule for SnS monolayer
|
|
38
|
1194
|
June 21, 2022
|
|
What is the accepatble level of the force error?
|
|
5
|
497
|
June 16, 2022
|
|
Long execution time for the optimizer training step
|
|
11
|
448
|
June 16, 2022
|
|
List of unique and equivalent elements in interatomic force constants
|
|
5
|
356
|
June 1, 2022
|