u/dhiacey

im kinda new in QE. I relaxed my structure. These are the new infos:

CELL_PARAMETERS (alat= 5.80712838)

0.862642072 -0.498046633 0.000000000

0.000000000 0.996093265 0.000000000

0.000000000 0.000000000 3.257006109

ATOMIC_POSITIONS (crystal)

Si 0.0000000000 0.0000000000 0.1879688714

Si -0.0000000000 0.0000000000 0.6879688714

Si 0.3333333333 0.6666666667 0.4379113697

Si 0.6666666667 0.3333333333 0.9379113697

C -0.0000000000 0.0000000000 0.0002675223

C -0.0000000000 0.0000000000 0.5002675223

C 0.3333333333 0.6666666667 0.2498522367

C 0.6666666667 0.3333333333 0.7498522367

I want to input this in a new .in file: How to read this so I won't mix up the conversion? I need it in this format:

&SYSTEM

ibrav = 0

nat = 8

ntyp = 2

ecutwfc = 30

celldm(1) = 5.80712838

/

CELL_PARAMETERS alat

0.863257294 -0.498401831 0.000000000

0.000000000 0.996803662 0.000000000

0.000000000 0.000000000 3.259720036

ATOMIC_POSITIONS crystal

Si 0.0000000000 0.0000000000 0.1879688714

Si -0.0000000000 0.0000000000 0.6879688714

Si 0.3333333333 0.6666666667 0.4379113697

Si 0.6666666667 0.3333333333 0.9379113697

C -0.0000000000 0.0000000000 0.0002675223

C -0.0000000000 0.0000000000 0.5002675223

C 0.3333333333 0.6666666667 0.2498522367

C 0.6666666667 0.3333333333 0.7498522367

Do i just copy paste? Thanks in advance!

Edit: When I do calculation='vc-relax', i have the explicit cell_parameters in the .out file. Meanwhile, in calculation='relax', I don't. Do I use the same CELL_PARAMETERS from the .in file? However, the variable in $SYSTEM / is A instead of celldm(1), so i'm kinda confused with the conversion.

Hi, in most papers, it is always PBE or PBEsol for geometry optimization, then HSE06 for band gap correction. How to do this in QE?

For context, im now in implementation stage of my undergrad research, and using Quantum Espresso as my software. I have already optimized my structure and now proceeding to do HSE06 single point calculation. I am using Si.pbesol-n-kjpaw_psl.1.0.0.UPF pseudopotential and input_dft = 'PBEsol'.

To do single-point calculation, do I just need to set calculation = 'scf' and input_dft = 'hse' and it won't have a conflict with the pseudopotential?

Thanks in advance!

Hi.

How to open .nc file from ERA5 using Python? My file is just one variable (relative vorticity) for a range of years.

Context: i'm a complete beginner in this stuff i dont even know what is an .nc file. I just want to access the relative vorticity data at a given hpa for a case study.

ps. this is for an elective

hi, im a junior student planning to use DFT in my undergrad research. While reading papers, it seems HSE06 is often used in combination with other functionals because its computationally expensive.

how do we approach this entirely? say im doing my structure relaxation using pbe, however it underestimates the band gap. I want to get the correct band gap using HSE06.

can i switch to pbe, then to hse06, then back to pbe?

after the band gap correction, i still need to do some structure relaxation. so im quite confused how will this work. thanks!

hi, im a junior student planning to use DFT in my undergrad research. While reading papers, it seems HSE06 is often used in combination with other functionals because its computationally expensive.

how do we approach this entirely? say im doing my structure relaxation using pbe, however it underestimates the band gap. I want to get the correct band gap using HSE06.

can i switch to pbe, then to hse06, then back to pbe?

after the band gap correction, i still need to do some structure relaxation. so im quite confused how will this work. thanks!