10 Questions 18 Answers 0 Followers
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 120 2 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 5,877 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 6,526 1 View
I am trying to install this software but it doesn't work
13 June 2020 6,610 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 7,166 13 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 5,652 2 View
How is the sum of current calculated?
30 January 2015 8,806 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 761 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 8,395 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 3,136 1 View
