Re: [Wannier] k-gradient implementation

as bvector orderings during the whole process are consistent, there will be no issue. Best, Junfeng THEOS, EPFL On 6 Nov 2023, at 6:42 PM, Lun Yue wrote: Dear Nicola and Jonathan, Thank you for the expedient reply! This has been very helpful! I have a followup question: in the output "

Re: [Wannier] k-gradient implementation

is bcc, 8 neighbours, and calculating the gradient using those 8 b_k vectors will be more accurate, at a given sampling, than just using 3. nicola On 03/11/2023 23:55, Lun Yue wrote: Dear all, I have a question regarding the implementation of the k-gradient. 1) In Wannier90, it is implemented by co

[Wannier] k-gradient implementation

) in Wannier90. The second approach seems to be easier, or does approach 2) fail in some cases? Best regards, Lun Yue Louisiana State University ___ Wannier mailing list Wannier@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo

Re: [Wannier] Hermiticity of Berry potential matrix

Vanderbilt wrote: Lun Yue, As far as the implementation is concerned, I hope some of my collaborators who are closer to the code will answer you. My feeling is that, once the Hermiticity is enforced, you are just dealing with the intrinsic presence of the mesh discretization error, and if this error

[Wannier] Hermiticity of Berry potential matrix

some ways to solve this problem, i.e. by making the Berry connection matrix naturally Hermitian? Any help or references is appreciated. Best regards, Lun Yue Louisiana State University ___ Wannier mailing list Wannier@lists.quantum-espresso