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Questions related from Sylvester Makumi
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 209 2 View
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 6,935 7 View
Hello, I have the results for scattering rates, from epw software, but am wondering how I can plot the graphs of scattering rates as a function of energy as we have in this paper fig 1....
16 March 2022 5,827 6 View
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 5,952 2 View
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 6,619 1 View
I am trying to install this software but it doesn't work
13 June 2020 6,864 1 View
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 7,277 13 View
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 5,177 3 View
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 5,731 2 View
When ice is melting to liquid water at zero degrees Celcius, does it expand or contract during this process?
04 July 2017 3,112 4 View
Why is the energy spectrum for single layer linear while that of double layer is parabolic? What makes the shape of the curve diverge as you move from the dirac point? what is the electron wave...
08 July 2015 703 2 View
How is the sum of current calculated?
30 January 2015 8,898 3 View
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 831 1 View
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 8,460 1 View
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 3,204 1 View
