@TejasR
Could you do a video on how to do a Fe lattice with an interstitial defect, for example.
@mkhatiri4615
Hi sir, thank you for your explication, but I have a question because I m begginer.... So what does meaning degauss and how I choose her value
@Neto_Xavier1
Dear, it's a great video for beginners like me. I'd like to ask you why have you changed the vc-relax input file by adding "startingpot='atomic'" and "startingwfc='atomic+random'"? These parameters were not in the relax input file
@science_10523
sir, what is the basic difference between "scf" and "relax" calculation in QE?
@omermutasim1200
Very helpful, thanks You specify that c/a is the element a33 in cell parameter matrix and a is a11, why ? what about other crystal structure ? what is the criteria ? Regards
@aaquibshamim738
When I am visualizing my structure from output file using xcrysden I am also getting hydrogen atom. I am not understanding why this problem is coming
@bokbok2197
What is the cause for high pressure value in vc-relax calculation? i can’t get the pressure value to zero
@naharinjannath149
hello sir. I use windows 10.. it opens powershell in spite of cmd with shift. plus i did exactly but when i compile.it shows error. like. pw is not recognized.and so on.. i check the version by writing pw.. it shows 6.4.1
@rajupdl6
nice video but angstrom is not half of bohr (1Bohr=0.529A) need to correct
@ShubhamSharma-bf2ws
Could you please tell me how we calculate cohesive energy using quantum espresso in vc-relax calculation?
@poonamkaushik40
after taking the a33 as celldm(3) and a11 as celldm(1) my force and pressure both increased. Should I vcrelaxed the system again.
@physics4u286
Great
@rishikantamayengbam2519
How to find ecutrho for a system??
@pratikgadhavi5120
Very good sir
@asaralo75