Muhammad Sheraz Khan

8 Questions 3 Answers 0 Followers

Questions related from Muhammad Sheraz Khan

SPin orbit coupling for non-magnetic system ?

can we perform spin orbit coupling calculations for perovskite (non-magnetic). If yes, then what tags can we included in the INCAR file for such a system. please guide me

21 September 2023 3,844 1 View

Problem in spin polarized band structure ?

Respected members when DOS analysis there is no spin down state in DOS and Band. even i select Spin true. Please Help me

09 February 2022 6,287 3 View

Problem in spin polarized band structure in CASTEP ?

Respected members when DOS analysis there is no spin down state in DOS and Band. Even i select Spin true in CASTEP. Please Help me

09 February 2022 2,994 1 View

How to set spin up and spin down in CASTEP?

Dear Respected Members I want to calculate the FM and AFM ground state energy using interface of CASTEP. I build 2*2*2 supercell of ZnO (Hexagonal), containing 16 atoms Zn and 16 atoms O. Then I...

08 February 2022 1,037 1 View

Problem to bring Fermi level to zero using GNUplot ?

In my calculation, the Fermi level is at 2.34 eV in the band structure. Now I want to shift the Fermi level to zero in GNUPLOT. please tell me about this problem or write command to bring F.L to...

10 August 2021 6,591 3 View

GGA+U in CASTEP ?

How can we add U parameter in CASTEP. for example, Cu doped ZnO, for Cu atom how can set U value in CASTEP

12 May 2021 6,587 4 View

How to perform FM and AFM calculations in quantum espresso ?

For Example. we have supercell of 2*2*2 ZnO (wurtzite structure), containing 32 atoms, 16 atoms are Zn and 16 atoms are O. Now two Zn atoms are replaced by Mn atoms in the supercell. How we set...

07 May 2021 4,249 2 View

Spin polarized band structure in Quantum espresso

after finishing my band structure calculation with nspin=2 in quantum espresso, i dont get spin-up and spin-down data in Band.dat.gnu file.

01 January 1970 3,656 1 View