sir give the link where we can download mp & qe file . it's available in recently qurantum espresso website
@mudasirrashid402611 ай бұрын
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
@nikhiljoshi8209 Жыл бұрын
Thanks
@mostafakadi1574 Жыл бұрын
Than you for video. How could I determine the nbnd in nscf calcualtions?
@HIRENP Жыл бұрын
from scf output, search number of kohn-sham states and add 4 this will be your nbnd
@atoz7388 Жыл бұрын
Good 👍
@mkhatiri4615 Жыл бұрын
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
@HIRENP Жыл бұрын
it will be different for different types of material.
@Yuri_OxO Жыл бұрын
sumpdos isn't working for me
@muneebulhassan7832 Жыл бұрын
Nice sir, can you please share the .bat equivalent file texture and run method for linux please?
@muneebulhassan7832 Жыл бұрын
very nice sir, can we adopt same command lines for linux terminal environment too?
@HIRENP Жыл бұрын
yes sir, instead of pw use pw.x and file.bat use file.sh
@happyworld1849 Жыл бұрын
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?
@sujatayadavquan8257 Жыл бұрын
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
@HIRENP Жыл бұрын
not to worry
@mawaisrehman9219 Жыл бұрын
How we can find Spectroscopic Limited Maximum Efficiency (SLME) of Perovskite materials by Using CASTEP code or Python?
@satishsaw38292 жыл бұрын
hi sir how to make fe doped zns input file
@Rearite2 жыл бұрын
how we calculate elastic constant for any material with the help of quantum espresso
@kapilverma98902 жыл бұрын
at 7:36 min, how does "out" folder come. I am not able to run bands.in file. please help.
@mdazaharuddinahmed17942 жыл бұрын
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 ...
@prabhakarolichannel97472 жыл бұрын
i saw almost all series, i hope for mos2 also one series.....
@asaralo752 жыл бұрын
Sir, In CELL_PARAMETERS, which value represents celldm(2)? I need this for ibrav = 12. Thank you sir for your nice lecture.
@bokbok21972 жыл бұрын
What is the cause for high pressure value in vc-relax calculation? i can’t get the pressure value to zero
@HIRENP2 жыл бұрын
yes It should be nearly zero. High pressure value indicates that incorrect distance between atoms.
@satabdeesahoo90762 жыл бұрын
hello sir can you do a video on band structure calculation for supercells and also do the band unfolding
@gesi54862 жыл бұрын
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?
@fouadalrefai55902 жыл бұрын
Thank you very much
@orlandocastroocampo46182 жыл бұрын
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
@chiragjain51762 жыл бұрын
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 ??
@ankitkargeti58862 жыл бұрын
How to make cif file for new alloy e.g. NiFeAl kind of system (say it has tetragonal structure )
@saranrajarumugam58142 жыл бұрын
the graph shows like sin curve what is wrong ? even the data looks similar to your data sir please help me...
@joshchon37212 жыл бұрын
sir, thanks for your contents. I was wondering if there is any difference between pw and pw.x when you run the calculation.
@fensaluke28962 жыл бұрын
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
@mahendrashahi4502 жыл бұрын
Sir all is excellent but please do this in Linux.
@user-cv6ti5lk7l2 жыл бұрын
why cannot run scf on quantum espresso
@mirgender832 жыл бұрын
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.
@Ashish_AKS2 жыл бұрын
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
@dhilshadav.n.22202 жыл бұрын
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
@leonardofigueiredo572 жыл бұрын
I got the same error, did you find the explanation?
@marielrosales96182 жыл бұрын
If I have the three different cell parameters, how should I vary them? 😱
@marielrosales96182 жыл бұрын
thanks! Just a question ... if i have kpoints like this ... 2 1 1 how should i taste the kpoints_?
@HIRENP2 жыл бұрын
yes if u have 1d or 2d materials then u can change except 1
@karlgauss3412 жыл бұрын
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 ?
@HIRENP2 жыл бұрын
did u use same file or different?
@farjanamahajabin66532 жыл бұрын
task # 0 from dos : error # 1 reading dos namelist My dos file is not working. can you please solve this issue?
@HIRENP2 жыл бұрын
recheck parameters
@RKamjok2 жыл бұрын
How to correct 'pw' is not recognised as an internal or external command, operable program or batch file
@HIRENP2 жыл бұрын
set PATH in system environment. kzfaq.info/get/bejne/gZiVdKt43anXdZs.html
@japancsp62132 жыл бұрын
i cant belive the irony that a Indian or a Pakistani guy on youtube taught me more then my teachers, keep going!
@priyankajangra63832 жыл бұрын
sir, actually i am plotting band structure but it does not match with literature......... can you please help why this is happening
@HIRENP2 жыл бұрын
it may be differ due to changes in e_cut, kpoints, nbnd, smearing and pseudo-potential. please apply what they apply.
@drayghnunes2 жыл бұрын
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!
@HIRENP2 жыл бұрын
recheck nscf and apply proper smearing and nbnd
@durga38402 жыл бұрын
Go and check logfiles
@sounaksamanta23002 жыл бұрын
I am getting the energy values between -1.5 eV and +1.5 eV only. Can anyone help ?
@HIRENP2 жыл бұрын
edit band file for values
@urvapatel48062 жыл бұрын
Wondering explanation
@ahmettahiri54242 жыл бұрын
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?
@HIRENP2 жыл бұрын
QE is take too much time for 100+ atoms so you have to switch on "siesta". Need PC with 12 or 16 core i7 processor.
@niravghinaiya24912 жыл бұрын
Can I draw 2 molecules interaction graph of DoS in burai
@HIRENP2 жыл бұрын
No, you have to do it manually
@sebastiandeghi26493 жыл бұрын
I started from lab 1 step by step. bands.in isn't working, missing file message.
@sebastiandeghi26493 жыл бұрын
Solution: insert a new blank line after the final line with the /.
@aaquibshamim7383 жыл бұрын
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
@aaquibshamim7383 жыл бұрын
Whether I do it for relax or simple scf calculation the problem persist. One thing which is worthy of mention your lectures are great
@pujasaini56353 жыл бұрын
Sir from where the dos file.. We get.. I didn't understand this
@priyambadaaiswarya18313 жыл бұрын
Sir is there any another method for choosing CELL_PARAMETERS {alat}
@HIRENP3 жыл бұрын
yes from cif file
@priyambadaaiswarya18313 жыл бұрын
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 × ?
@HIRENP3 жыл бұрын
you can add more, no problem
@priyambadaaiswarya18313 жыл бұрын
@@HIRENP sir in 8 valence electrons 4KS state is constant or it is varied?