[QE-users] k-points and path for Band structure calculation

ructure. Is this statement right or wrong? 2. Which k-points/ High symmetry points/ BZ1/ path should I use for my band structure calculation? 3. Is it possible, by any chance the author of this Nature paper, might have used the wrong k-points? Or should I use what they have used? Thanks for the

[QE-users] k-points selection for Band Structure calculation

ght have used the wrong k-points? Or should I use what they have used? Thanks for the help Regards, *Chaman Gupta* Graduate Research Student, *Novosselov Research Group <http://depts.washington.edu/nrglab/>, UW* Graduate Research Student, *Pauzauskie Research Group <https://depts.washing

Re: [QE-users] Difference between Geometry Optimization and a SCF calculation

Thank you for the clarification. Regards, *Chaman Gupta* Graduate Research Student, *Novosselov Research Group <http://depts.washington.edu/nrglab/>, UW* Graduate Research Student, *Pauzauskie Research Group <https://depts.washington.edu/pzlab/wordpress/>, UW* University of Washin

Re: [QE-users] Difference between Geometry Optimization and a SCF calculation

Also, the BURAI GUI gives the option to enter in either kbar or GPa. Regards, *Chaman Gupta* Graduate Research Student, *Novosselov Research Group <http://depts.washington.edu/nrglab/>, UW* Graduate Research Student, *Pauzauskie Research Group <https://depts.washington.edu/pzlab/wordpr

Re: [QE-users] Difference between Geometry Optimization and a SCF calculation

for when I just change the cell geometry (a,b,c and alpha,beta,gamma) to calculate the new band structure at a different pressure? Regards, *Chaman Gupta* Graduate Research Student, *Novosselov Research Group <http://depts.washington.edu/nrglab/>, UW* Graduate Research Student, *Pauz

Re: [QE-users] Difference between Geometry Optimization and a SCF calculation

the scf calculation? 3. Is it even possible to study (generate) band structures at different external pressures using QE? Thanks again for the help. Regards, *Chaman Gupta* Graduate Research Student, *Novosselov Research Group <http://depts.washington.edu/nrglab/>, UW* Graduate Res

[QE-users] Difference between Geometry Optimization and a SCF calculation

= 8 (no. of bands) for both the above mentioned calulations* I am confused as in which one is correct or more reliable. And also when should we use which calculation? Help is really appreciated. Regards, *Chaman Gupta* Graduate Research Student, *Novosselov Research Group <h