Sylvester Makumi

13 Questions 25 Answers 0 Followers

Questions related from Sylvester Makumi

How do we calculate bandstructure using hybrid functionals in quantum espresso?

I am trying to calculate band structure in QE using the HSE hybrid functional but I get a band structure that looks funny. I have attached the script I am using here(qeBands.sh) and the band...

25 November 2022 142 2 View

How do we calculate bandstructure using hybrid functionals in VASP?

How do we calculate bandstructure using hybrid functionals in VASP? I am trying to calculate band structure in VASP using the HSE06 hybrid functional but I get this error. In my calculation, I...

25 November 2022 6,783 7 View

How can I use quantum espresso output in BoltzTraP2 calculation?

I want to use BoltzTrap2 with QE but I see that it does not support the QE output. Does anyone know how the output of QE can be converted to input of BoltzTraP2 ? Has anyone tried this procedure...

08 December 2020 5,893 2 View

Error while running the cif2cell script?

I am getting this error every time I run the cif2cell script, How can I solve the problem? $ cif2cell -f graphenerelaxed.cif -p quantum-espresso Traceback (most recent call last): File...

14 July 2020 6,559 1 View

How to install ShengBTE in ubuntu?

I am trying to install this software but it doesn't work

13 June 2020 6,703 1 View

Will it be sufficient to calculate properties of a material (in quantum espresso) using the unit cell only?

Will it be sufficient to calculate the properties of a material with the atoms in the unit cell only, like in the attached, or do I have to make a super-cell? what difference does it have?

23 May 2020 7,197 13 View

How do we interpret crystal structure in xcrysden?

Why do I see nine items in the xCrysden yet I have two atoms in my QE input file? What are these that I see in the XCrySden?

15 April 2020 5,131 3 View

How can I calculated transport properties of layered materials across plane and in-plane?

I want to calculate the cross-plane and in-plane transport properties of layered materials using quantum espresso and boltztrap codes. I don't understand how to choose between in-plane and...

16 October 2019 5,678 2 View

Anomalous expansion of water.

When ice is melting to liquid water at zero degrees Celcius, does it expand or contract during this process?

04 July 2017 3,068 4 View

Suppose I have an AC current source and I want to combine them to give maximum sum, should I use series or parallel combination?

How is the sum of current calculated?

30 January 2015 8,839 3 View

How can i solve this error in quantum espresso 6.5

i want to calculate phonon using ph.x , qe-6.5 but i get this error. ======================================================== Error in routine read_rhog (2): error reading file...

01 January 1970 783 1 View

What is the criterion for choosing the type of Van der Waals correction in Quantum Espresso calculations?

I am studying the properties of 2D materials like graphene, but I am not sure how to choose the right van der Waals correction.

01 January 1970 8,410 1 View

How to calculate electron phonon scattering rate using EPW software

how to calculate the scattering rate using this software https://epw-code.org/ . what are the steps and details of the input files. please share any tutorial/materials

01 January 1970 3,154 1 View