This video is so nice. I have subscribed your channel. Will share these videos for sure. May I know which smearing (fermi-Dirac or mv) is good for semiconductors like BaTiO3 calculations.
How did you incorporate the "GGA-PBE" Exchange correlation in your input file? I can see "input_dft='pbe'" ---> Does this mean "GGA-PBE" exchange correlation is incorporated?
nice video sir, please upload some videos on mechanical properties calculation, modulus, and elastic constant calculation.this will be helpful
thank you so much, please do you have an idea on how can we calclate the band offset between 2 semi conductor
@@matsci-etalks5994 ook thank you so much.. can you please share your email with me
next types of PP and their use in flags and in cards........waiting to see
This video is so nice. I have subscribed your channel. Will share these videos for sure.
May I know which smearing (fermi-Dirac or mv) is good for semiconductors like BaTiO3 calculations.
Again depends upon the materials, do some literature survey and find out the best for metallic, non metallic , semiconducting systems.
got idea about cards and flags.but in celldm(1)=.................do. why do?what is this?
Not do its d0 (zero) indivates power , like 3.0d0=3.0 !
How did you incorporate the "GGA-PBE" Exchange correlation in your input file?
I can see "input_dft='pbe'" ---> Does this mean "GGA-PBE" exchange correlation is incorporated?
You have to set input dft to pbe and also choose the correct pp for use with the input dft specified.
Sir for ibrav=0 , how to set CELL_PARAMETERS{alat}
Read the manual for more details. Also you can try using PWGui for ease of setting these and etc.
Sir how to choose k- points
Rule of thumb is for bulk its nxnxn for 2d nxnx1 for 1d (c axis oriented say) 1x1xn