Thank you very much for this great entry to QE making it so much more accessible. I love that you took the time to upload the files to your github including exemplary outputs. Great work
Thank you really for your efforts; It must have taken you ages to figure all this out... It is really appreciated that you make this accessible for everybody for the greater good!
Dear Sear, I hope this email finds you well. I have went through out most of your videos. I have to say many thanks to you. It is very professional in term of explanation. Your presentation is objective. I will recommend your channel Best
@QuantumNerd, how did you learn all of these? Would like to know for independent learning after going through your tutorials. The documentation in the QE website isn't as instructional.
hello, I started the calculation with ph.x since the morning but it is still not finished, my structure counts 8 atoms, and I made the same input as yours ...but it exceeds the dyn10 now
Great tutorial! Hint for WIN Users: Input file must contain la2F after the inputs. Otherwise you get 'Error read_namelists (1) '. Code changes could be checked here: gitlab.com/nisihara1/q-e/-/blob/qe-6.4.1-sannp/PHonon/PH/q2r.f90 &input fildyn = 'si.dyn' flfrc = 'si.frc.fc' prefix = 'si' loto_2d=.false. zasr = 'simple' / la2F=.false.
Thank you for the great presentation! It really helps a lot. I have a few quick questions. 1. How to set the nq1, nq2, and nq3 in the input file of step 2 for 2D materials, the nq3 should be set to 1? 2. Is it necessary to do the convergence test for the q-mesh in step 2? If so, how to ensure the calculation converges or not? I'll appreciate it so much if you can answer these questions? Thanks.
did you resolve your questions? i am also started doing phonon on QE. full of doubts. the Gamma point calculation taking many hours and also crashing at times.
i am getting the error during ph.x run. Davidson diagonalization with overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (100): problems computing cholesky
hi, will the gamma point calculation step takes long time, if so, how long for this example? i think my nq1, nq2, nq3 values are matching with my KPOINTs 9,4,1 for 2D. taking more than 10 hrs, after that it crashed..i think due to limt of number of files memory in our system
thanks for this whole series quantumnerd, you've been invaluable. So happy to see good people like you sharing knowledge for free.
Thank you very much for this great entry to QE making it so much more accessible. I love that you took the time to upload the files to your github including exemplary outputs. Great work
Thank you really for your efforts; It must have taken you ages to figure all this out... It is really appreciated that you make this accessible for everybody for the greater good!
Dear Sear,
I hope this email finds you well.
I have went through out most of your videos. I have to say many thanks to you. It is very professional in term of explanation. Your presentation is objective.
I will recommend your channel
Best
@QuantumNerd, how did you learn all of these? Would like to know for independent learning after going through your tutorials.
The documentation in the QE website isn't as instructional.
thanks for ur excellent videos，but i am confused of the difference along X-K between reference and calculation....
Dear sir, this is another excellent video. Can you please give idea to calculate Raman spectra for some quantum dot structures?
hello, I started the calculation with ph.x since the morning but it is still not finished, my structure counts 8 atoms, and I made the same input as yours ...but it exceeds the dyn10 now
I am getting negative phonon frequency in the phonon band using QE, despite of using much larger q-mesh, asm ? Kindly help
Can you please make a video on phonon dispersion calculations using VASP phonopy
Can you please make a video on phonon dispersion calculations using finite displacement method?
thank you sir for your tutorial .. can you explain how we can calcal constant of piezoelecrtic dij of materiau?
Unsure whether you are still keeping these up to date, but subfolder 3 (3_phonon_dispersion) is missing from your github.
Sorry I forgot. Now it is updated.
Great tutorial! Hint for WIN Users: Input file must contain la2F after the inputs. Otherwise you get 'Error read_namelists (1) '. Code changes could be checked here: gitlab.com/nisihara1/q-e/-/blob/qe-6.4.1-sannp/PHonon/PH/q2r.f90
&input
fildyn = 'si.dyn'
flfrc = 'si.frc.fc'
prefix = 'si'
loto_2d=.false.
zasr = 'simple'
/
la2F=.false.
THANK YOU FOR SAVING MY DEGREE
hi. can you help me? where do you search the value for a mass of each element
Thank you for the great presentation! It really helps a lot. I have a few quick questions.
1. How to set the nq1, nq2, and nq3 in the input file of step 2 for 2D materials, the nq3 should be set to 1?
2. Is it necessary to do the convergence test for the q-mesh in step 2? If so, how to ensure the calculation converges or not?
I'll appreciate it so much if you can answer these questions? Thanks.
did you resolve your questions?
i am also started doing phonon on QE. full of doubts. the Gamma point calculation taking many hours and also crashing at times.
@@kkm5384 Not yet. I turned to use VASP
@@程焱华 yes. i already using vasp, but done loooooooong back. i need to revise knowledge. these QE problem solving is tricky. it seems
@@程焱华 VASP for phonon spectrum? How are you doing? i used VASP/Phonopy. but the results are wrong.
How to calculate debey frequency?
i am getting the error during ph.x run.
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (100):
problems computing cholesky
Sir, some error coming up when running plotband.x, saying too many arguments
hi, will the gamma point calculation step takes long time, if so, how long for this example? i think my nq1, nq2, nq3 values are matching with my KPOINTs 9,4,1 for 2D. taking more than 10 hrs, after that it crashed..i think due to limt of number of files memory in our system
Just 25 comment after 4 years! 😢