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maituoy
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BayesianOpt4dftu
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Bump pymatgen from 2022.0.16 to 2024.2.20
#26
dependabot[bot]
opened
8 months ago
0
bayes_opt.util.NotUniqueError: Data point [29.141 18.972 0. ] is not unique. You can set "allow_duplicate_points=True" to avoid this error
#25
bailinyu
opened
9 months ago
0
The initial value of U & The switch of U for elements & The range of U & The choice of xc
#24
louiskywalker
closed
1 year ago
4
System with large number of atom
#23
riyazpu
closed
1 year ago
1
the example error
#22
zc994646659
opened
2 years ago
2
kpath error
#21
zc994646659
closed
1 year ago
1
A question about the upper limit of element types
#20
bailinyu
closed
1 year ago
1
Error with spicy 1.8
#19
jingsk
closed
2 years ago
1
question about import error
#18
hfood02
closed
2 years ago
2
HSE calculation
#17
Adllan
closed
2 years ago
2
Some problems in learning Bayesian optimization
#16
bailinyu
closed
2 years ago
1
Bayesian optimization for U value
#15
bailinyu
closed
2 years ago
6
Setting the magmom rather than use saxis and possibility for more than 2 elements are included?
#14
dragonslayer431
closed
2 years ago
4
Can you calculate the U value of the elements in 3, such as single atom Cu doped into TiO2?
#13
linmx1
closed
2 years ago
1
What is the reason for this?Twice the example file was modified and two errors were reported
#12
linmx1
closed
2 years ago
3
error
#11
linmx1
closed
2 years ago
0
Some questions
#10
zc994646659
closed
2 years ago
4
some questions
#9
zc994646659
closed
2 years ago
2
some problems
#8
zc994646659
closed
2 years ago
1
some problems
#7
zc994646659
closed
2 years ago
1
some problems
#6
zc994646659
closed
2 years ago
2
a problem
#5
BHCHeart
closed
3 years ago
5
Derek
#4
maituoy
closed
3 years ago
0
Updated the function to get the band gap based on the mean energy of …
#3
maituoy
closed
3 years ago
0
Using VaspVis to load in band structure data so interpolation can be …
#2
maituoy
closed
3 years ago
0
The code is incompatible with the newest ASE version
#1
maituoy
closed
3 years ago
0