Dear Sir. I have windows 7 ultimate laptop.Quauntum expresso i like to use in my laptop.But i am unable to install it in my laptop please let me know how can i install it. Thank You
@SAJALPHYS20 күн бұрын
Thank you sir for your very illuminating video lectures. I am new in this field. How to make ready my system for TDDFT? Please help me.
@abhisheksharma1337Ай бұрын
Thank you so much for your great efforts for us. I have some queries 1) How to import .CIF and .XYZ file format to QuantumVITAS? 2) How to create a complex structures such as doped materials (e.g. Cd embedded MoS2 or others), defect-rich materials and heterojunction in QuantumVITAS or Are there any other software for graphical structure formation that allow importing structure to QV for simulation. 3) How to perform NEB for dissociation reactions (e.g. water dissociation) or surface reactions (e.g. peroxide generation)? PLEASE suggest and upload relevant videos. Thank you so much
@mubinaShaik-r1uАй бұрын
Amazing contribution. Thank you so much. Could you please help me? I am unable access the quantumVITAS quick start, help me in downloading the pseudopotential libraries included Linux version of QuantumVITAS software?
@ArthiyaSEАй бұрын
Error in routine init_dofree (1): unknown cell_dofree ibrav how to solve this part?
@kaushiksantosh2 ай бұрын
Excellent video sir. Can u plz make a video on how to calculate raman spectra using vasp?
@spotmatic_p26242 ай бұрын
thank you!
@raziqnawaz72633 ай бұрын
Hello, will you please make a video showing how to do NEB calculations.
@r-c.b66393 ай бұрын
Are you indus alo ebat?
@user-mf2qj2ku9o3 ай бұрын
guide me for psmp
@RPGsnik3 ай бұрын
Спасибо огромное!!!
@eeshaandharia35113 ай бұрын
Hi everyone @QuatumNerd I have a question. I have used ipol =4 to calculate absorption, now It only writes the average of all three absorption directions, but I want it to be resolved in XX and YY directions separately. How to do that?
@xzcxxczcxcz3 ай бұрын
I love you
@SrikrishnaGhosh-xn6zq3 ай бұрын
Thank you for the tutorials ! Your videos really help the beginners a lot.
@voiceofsoul512144 ай бұрын
I face segmentation fault..... memory invalid
@valeriusevanligasetiawan69674 ай бұрын
hi, do you have tutorial on how to use this for the DMFT calculation? it is quite hard to decipher from the examples in the website and the reference manual
@rueshwin22624 ай бұрын
Hi sir. Your videos are very helpful. Can you show how to do molecular dynamics for MoS2 monolayer.
@spotmatic_p26244 ай бұрын
thanks!!
@spotmatic_p26244 ай бұрын
thanks!!!!!!
@innanangoi4 ай бұрын
Hi! Firstly, thank you for your videos....ver helpful. Can you make a tutorial to install and compile cp2k. psmp? Thank you in advance
@user-rg3eq9tb2e4 ай бұрын
task # 0 from string_methods : error # 1 Neither a file to parse nor input files for each image found please help
@romanpunk23964 ай бұрын
After including U,should i go again through the steps of convergence of ecut,k points,vc relax...
@user-rr9ik7hk5p5 ай бұрын
This vasp loaded is not showing in my case. please help
@Amarkumar-ep3mg5 ай бұрын
I am getting negative phonon frequency in the phonon band using QE, despite of using much larger q-mesh, asm ? Kindly help
@Amarkumar-ep3mg5 ай бұрын
Anyone having experience with orbital resolved magnetic anisotropy using QE? Kindly reply. I need help regarding the projwfc.x output format for orbital magnetic anisotropy.
@Amarkumar-ep3mg5 ай бұрын
Anyone having experience with orbital resolved magnetic anisotropy using QE? Kindly reply. I need help regarding the projwfc.x output format for orbital magnetic anisotropy.
@ShivuG945 ай бұрын
ibrav = 2 i think for Body centered cubic ibrav =3 for Face centered cubic ??
@romanpunk23966 ай бұрын
what if there are more than one ferromagetic atoms,starting magnetisation shall be ?
@anjalybaiju34256 ай бұрын
sir, even for calculation of density of states for a molecule do we still keep the k points as gamma points
@user-lg4hw9cp4m6 ай бұрын
It is a nice video for calculating Bulk modulus( thank you so much). I will be very happy if you publish such similar video on how to calculate elastic constants (C11, C12 and C44) for cubic materials.
@pralhadshenoy59016 ай бұрын
In case of centos give the command 'yum install gcc-fortran' to install gfortran, before installing openmpi. Else the jobs would terminate giving mpi-based errors.
@muneebulhassan78326 ай бұрын
Please upload 11.2 in this series too.
@wishabc64656 ай бұрын
Hi, What should be value of SYMPREC
@achrafrazzouk46806 ай бұрын
Thank you very much for this information, please can you present the structure of H3O+
@user-ir4sf1nr3l7 ай бұрын
I have a request you ,can you make a video on how to cut a slab in VASP software ????/
@ZohanSyahFatomi7 ай бұрын
could you calculate the band structure (not only bandgap).?
@rabiafarooq48157 ай бұрын
hi this was really helpful, i just got an error in last step for band calculation and it says error is at KPOINTS line 4 which is reciprocal .,,,, what does it mean?
@mmbytes19118 ай бұрын
I want to calculate Real and Imaginary parts of the absorption spectrum ie. nk data using it. Is possible?
@Hafiz-pc8mh8 ай бұрын
intel parallel studio must be purchased now, what other type to replace intel parallel studio? gnu?
@JAIPRAKASH-zv8pg8 ай бұрын
Dear sir, Please guide me how to restart a calculation from the point where it has stopped NMR calculation with Gipaw. I need to restart the calculation because of a restriction in the max cpu hour .
@payalgupta18898 ай бұрын
Dear sir, Please guide me how to restart a calculation from the point where it has stopped NMR calculation with Gipaw. I need to restart the calculation because of a restriction in the max cpu hour .
@user-ry4or2uh2j9 ай бұрын
I have a question, and an error called "xml data file not found" occurs when running randomdisplacement after relax. I checked that the xml file exists normally in outdir, but why is that? It's a very helpful video.
@sbaidya10239 ай бұрын
Can one get orbital moment for SOC in quantum espresso?
@gabrielelyas186810 ай бұрын
Unfortunately, this package is deprecated (abandoned repository), and anyone who wants to install it will have to use an old version of Ubuntu (18.04), or make some changes to the installation.
@adwaitnaravane528510 ай бұрын
This is ASMR.
@rabiafarooq481510 ай бұрын
Thanks a lot. I actually run my very first calculation with this tutorial. It really means a lot to me. need more of this
@jingjiang971210 ай бұрын
thanks for ur excellent videos,but i am confused of the difference along X-K between reference and calculation....
@ademberiso470810 ай бұрын
Sir , thank you a lot for your videos (e.g., how to calculate bulk modulus by QE and other videos). Would you make a video on how to calculate shear modulus by quantum espresso? Once again thank you and thank you in advance for your understanding me>
@ummatilawan579710 ай бұрын
Remarkably interesting, thank you. But why do we have to perform scf and nscf at the same calculation?