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sir give the link where we can download mp & qe file . it's available in recently qurantum espresso website

Dear sir kindly please give me Idea obout how to optimise a system with different a b c (lattice constant) How to get lattice convergence and k point convergence in such a system

Thanks

Than you for video. How could I determine the nbnd in nscf calcualtions?

Good 👍

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

sumpdos isn't working for me

Nice sir, can you please share the .bat equivalent file texture and run method for linux please?

very nice sir, can we adopt same command lines for linux terminal environment too?

Informative video indeed. Thanks. Could you describe how to generate semicore pseudopotential (for example, for silicon or sodium) which can be used in Quantum Espresso?

good morning Sir ,I have facing some problem in my case, Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged why this show sir I,m not understand this problem

How we can find Spectroscopic Limited Maximum Efficiency (SLME) of Perovskite materials by Using CASTEP code or Python?

hi sir how to make fe doped zns input file

how we calculate elastic constant for any material with the help of quantum espresso

at 7:36 min, how does "out" folder come. I am not able to run bands.in file. please help.

Dear Sir, Please make a tutorial for installing QMCPACK on Ubuntu 20.04 system.. Nowhere we get any installation tutorial for it.. Please do it ...

i saw almost all series, i hope for mos2 also one series.....

Sir, In CELL_PARAMETERS, which value represents celldm(2)? I need this for ibrav = 12. Thank you sir for your nice lecture.

What is the cause for high pressure value in vc-relax calculation? i can’t get the pressure value to zero

hello sir can you do a video on band structure calculation for supercells and also do the band unfolding

Could you please show how we can calculate effective mass from band structure? especially when the maximum valence band and minimum conduction band are at k=0?

Thank you very much

Hi. When I tried to run a pp.exe calculation to work function, it fails and the following error appears : Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0xffffffff #1 0xffffffff #2 0xffffffff #3 0xffffffff #4 0xffffffff #5 0xffffffff #6 0xffffffff #7 0xffffffff #8 0xffffffff #9 0xffffffff #10 0xffffffff #11 0xffffffff #12 0xffffffff #13 0xffffffff #14 0xffffffff #15 0xffffffff

Sir i need your help. Sir my project in about calculating Piezoelectric tensor of monolayer Mos2. Sir is it possible to do in quantum espresso. Sir how we have to do ??

How to make cif file for new alloy e.g. NiFeAl kind of system (say it has tetragonal structure )

the graph shows like sin curve what is wrong ? even the data looks similar to your data sir please help me...

sir, thanks for your contents. I was wondering if there is any difference between pw and pw.x when you run the calculation.

Sir how can I get the values of k-points for other materials. I am getting an error " Error in routine bands(1) reading bands namelist" in pw_bands.in file

Sir all is excellent but please do this in Linux.

why cannot run scf on quantum espresso

Dear Mr. Hiran Patel I am a beginner for the use of quantum espresso and trying to install winmostar and quantum espresso. I tried my best after watching your youtube video about it. My installed winmoster QE is not working properly. In solid Tab, not a single program is in active mode. In other Tabs there is also the same issue. If possible, please provide suggestions to remove this issue.

sir how to compile pw with pwscf. i am doing same thing according to your video but i got error. pw is not recognized as an internal or external command. please help me

Thanks for your video. But my out put file shows some error. Error: Error in routine read_xml_file (1): fatal error reading xml file

If I have the three different cell parameters, how should I vary them? 😱

thanks! Just a question ... if i have kpoints like this ... 2 1 1 how should i taste the kpoints_?

Sir, do the same things as you do, but i have a crash . It says : task # 0 from diag_bands : error # 1 too many bands, or too few plane waves Does someone know how to fix it ?

task # 0 from dos : error # 1 reading dos namelist My dos file is not working. can you please solve this issue?

How to correct 'pw' is not recognised as an internal or external command, operable program or batch file

i cant belive the irony that a Indian or a Pakistani guy on youtube taught me more then my teachers, keep going!

sir, actually i am plotting band structure but it does not match with literature......... can you please help why this is happening

Hi, thanks for the high quality content! I have a question regarding my output SCF file, for some reason it won't display the Fermi energy, any idea why this is happening? Thanks!

I am getting the energy values between -1.5 eV and +1.5 eV only. Can anyone help ?

Wondering explanation

Many thanks for your tutorials. I am curious to know what are the computer requirements for "Quantum Espresso". Is it possible to perform all sort of calculations with normal laptops or PC? For instance, if we wanted to perform a GGA:PBE for 512 atoms, is it performable with a laptop?

Can I draw 2 molecules interaction graph of DoS in burai

I started from lab 1 step by step. bands.in isn't working, missing file message.

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

Sir from where the dos file.. We get.. I didn't understand this

Sir is there any another method for choosing CELL_PARAMETERS {alat}

Hello Sir , can you explain why no. of conduction band is 2 ? 8 valence electrons= 4 KS state + 2 conduction band. Sir is it + or × ?