Thanks man, after a few days struggling with the installation of QE on windows I finally watched you video!! and everything worked perfectly. The best way to end the week ;)
thank you, I have just installed QE in my laptop, tried it for Cu fcc crystal, happy to say that, it's really working well. thank you for uploading this video, it's really a helpful one
Thanks for the tutorial. Very clear and straightforward. One suggestion I have is to add a comment about pseudo_dir ="...burai". I couldn't find it at first until I saw one of your comments below.
@@anushkatiwari1506 these are quantum potential files. Available in the pseudo potential File directory. You can choose the files depending on the requirement, for different elements.
@@anushkatiwari1506 you can follow the RUclips videos on DFT and quantum espresso software. I will suggest you to use Burai package, this is very easy, anyone can use this. You can search for Burai quantum espresso on RUclips and Google.
Very useful tutorial. Could you create a series of tutorials on (1) Hubbard correction, (2) bandstructure calculation using hybrid functionals? It will be very very helpful for many many students.
I am having the problem with the back-slash instead of forward-slash in the directory name as well when I try to use Burai 1.3. The pseudopotential file name is added to the directory in the *.in file using a forward slash while Burai creates the directory name in the in-file with back-slashes. In your tutorials about using Burai you do not seem to have any problem with that. Can you advice me how you got rid of that problem?
This is great!! Just need to download manually the pseudopotential for Fe (www.quantum-espresso.org/upf_files/Fe.pbe-nd-rrkjus.UPF) and save it as .UPF extension in any path you want. We also can use different FE .UPF file right?
Why can't I use it after downloading "Fe.pbe-nd-rrkjus.UPF " manually. This is the "Fe.pbe-nd-rrkjus.UPF " link :www.quantum-espresso.org/upf_files/Fe.pbesol-spn-rrkjus_psl.1.0.0.UPF
@Phys Whiz many thanks for this wonderful video...Do you know how to pause phonon calculation in either window or Linux....everytime I stuck with my phonon calculation due to power issue and then I have to perform the whole phonon calculations from starting point...please suggest how to pause
Hi Phys Whiz, your videos are just fantastic for a beginner like me. I really appreciate your time and effort. I have a question, the point that you mentioned at the end of the video about band.exe and dos.exe etc. I am facing the same problem and when I run these command it shows an error of kind: error in routine bands (1): reading bands namelist . Do you have any solution of this problem? Looking forward to your early reply as I am stuck at this!
Yes, that happens on windows for some reason. I wanted to make a video on it as well. I noticed the same thing with pp.exe. One thing you could try is to run the bands.exe without an input file and then enter the contents in the terminal.
@@PhysWhiz Oh yes .. it worked. Thanks a lot Manas. I was really stuck at it in the absence of any platform. Thanks a ton for replying so promptly and giving a solution which actually worked. Thanks again. you are really doing a good job.
Thanks for the tutorial. But when I run bands.in file after scf calculation, in Quantum espresso the output bands.gnu file is not same as the bands.gnu output file by BURAI. So I am not able to plot a good band structure with the output of QUNATUM ESPREESSO bands.gnu file. Can you please tell or suggest anything about this
Hello im quite new with quantum espresso and so far all ive been doing is using burai and downloading cif files to use. My question is, say I want to slightly change the lattice parameter A0 by a small amount so that the new lattice parameter will be A = A0 + e, where e is a small number. How do i do that in burai or quantum espresso?
Of course it's possible. Just go to the geometry tab and change the lattice parameter. If you mail me I can send you a screenshot. Although make sure that you have set the atomic coordinates in crystal format and not Angstrom or cartesian. As crystal coordinates will automatically adjust the atomic positions based on the lattice parameter.
hey i'm newbie in QE. Indeed, i've installed the QE for windows and its GUI (BURAI 1.3); the problem is that i'm not able to visualise the molecule. Would you please help me with this and i'll be grateful
If BURAI launches properly, but the molecule screen is blank, then you need to upgrade your graphics driver. nisihara.wixsite.com/burai/forum/reports-of-bugs/burai-blank-window
That's a good question. I guess one would need to use something like mpirun to change the number of threads. Since my PC hardly had 4 threads I didn't think of changing the number. Overheating is based on a variety of factors, such as how long have the processes been running. But I don't think there would be any adverse effect due to the heating. The only thing you'd notice is that fans keep running making noise. I suppose the fans would still run loudly even if you used 1 processor. Because that one processor will be running continuously and getting heated up. The CPUs usually run at a frequency that keeps the temperature under what they can handle. If the temperatures are cool then the CPUs hit a turbo boost more frequently making the process run faster. Howver, if the temperatures are high then the CPUs don't hit the turbo speed as frequently. Pc would definitely get hotter, but I don't think there will be any adverse effects as long as your fans work prpperly and you're under 100 Celsius, some even go till 110.
Hello, thank you for you video. I have to do some work with band structure for my research paper, namely learn to use the program to build them. Could you help me with that?
Hello, and thank you for your amazing video.It helped me a lot to start qe as a beginner. But I am facing a problem while performing the simulation,this problem is occurring continuously Error in routine readpp (1):"destination of a pseudopotential file", and says the file isn't readable. Can you help me to fix it??
If you're using the example I have posted above then it won't work because you need a Pseudopotential file and also make sure that the input file has the correct address to the Pseudopotential file.
@@PhysWhiz Thanks a lot for your reply.I have got through this example.But the problem is in another case. I am trying to simulate a different material, and the Norm Conserving LDA pseudopotential non-readable case is for Oxygen. I have given the location accurately. can you help me out, please? I am stuck with this for months. (I am trying to simulate Raman data,that's why LDA norm-conserving pseudopotential is a must)
I guess one could give it a try. Although it is compiled using intel MKL so if it runs it might not run as fast as on an intel cpu. However, its all just speculation on my part unless someone gives it a try.
I don't think QE has any electron transport code built in. I might be wrong though. You could try boltztrap and trans siesta etc for transport properties.
Just a tip: watch and listen to the whole video. Also, check descriptions of videos when someone says that in the video. It's all told in the video. The scf input file is in the description. But you'll have to listen and watch to be able to run it.
@@PhysWhiz Dear Sir, I am sorry for bothering you, and maybe I will ask some ignorant questions, but could you please tell me the following things. How can I create scf. in file? I know you provided a script in the description of the video and I watched the video several times, but I simply do not understand, what should I do with it, and how I can create the input file with the name scf.in? Should I put into the notepad, and save it as scf.in!? in my case it did not work, in command prompt it is written that it cannot find specified file or folder. The second question is the provided line :pseudo_dir = "C:/Users/manas/.burai/.pseudopot". What it is, what is burai folder, should I create it or it is created automatically by calculation process? Thank you very much in advance!
@@dripacas yiu are right that you create the input file by copying the text in the description amd saving it as scf.in using notepad or any other text editor. The pseuddir attribute should be given the address of pseudopotential file. BURAI is a gui of Quantum ESPRESSO that I was using. It comes with a lot of Pseudopotentials so I kust used one of them. You should also watch other tutorials on Phys Whiz channel about BURAI and Quantum ESPRESSO to understand more about all the parameters in the input file. Especially the one about running scf calculation using Quantum ESPRESSO and BURAI. I usually use BURAI to create the input file quickly and modify the parameters as needed and then save it as scf.in run it as shown in video.
@@PhysWhiz I mean to say sir when we perform convergence for ecut how to run the whole calculations in a single run like in Linux platform where we just give only one conmands such as $./xyz.sh command
Ahh, I see. While I did create such a bash script and have it, I would recommend using python instead to create such a script. Parsing output files and doing math is much intuitive there. A bash script is more powerful and has a lot of tools, but the code is unreadable and not good for longer runs.
@@PhysWhiz please make a tutorial on for the calculation of mechanical and thermal properties using quantum espresso...you are all videos are so much valuable thank you so much
hello, thank you for the tutorial, however, i am confused about ur pseudo potential path? where u take the pseudo potential from? ur path says burai so at first i thought you take the pseudo potential from there, and why they are hidden files? i cannot understand what u say about the path ( like i cannot understand the words being said in English, so i cannot really understand their meaning)? i would be very grateful if you could help me with my second question: i really want to use espresso to calculate and plot all of the orbitals of benzene ( i am really after sigma orbitals: i want to show that to my friend: she is struggling with he concepts of "delocalised orbitlas", its not that it matters for reactivity, i just want to show her, she needs that. ), i see someone done HOMO and LUMO, i am wondering if that is withing expresso program capacity?
It is very much within QE's capacity to plot MOs for Benzene or any other molecule or periodic system. Here's a video I made about it: ruclips.net/video/FrY8Sj0zUus/видео.html Also, regarding the Pseudopotentials path, when I ran BURAI the first time, it automatically made a . directory on my PC. I don't think a directory starting with a . is hidden on Windows, but yeah it is on Linux. So this automatically created directory in my User folder on Windows, had the Pseudopotentials copied from the BuRAI folder which one downloads online. Burai did it by itself. You can always chhose to use a different Pseudopotential or a different path. Just make it point to the one BURAI ships with or anything you have already and it should work. It doesn't matter if it's hidden. It's just that BURAI decided to do it this way.
Hi @@PhysWhiz, Im wondering why my windows produces this error: ERROR(FoX) Could not open file C:\Users\munio\.burai\.pseudopot\Fe.pbe-nd-rrkjus.UPF - not a valid URI. I already installed BURAI so I also have the directory for pseudopotential. I think my windows cant read UPF file. Do you have any opinion in this one? Best wishes.
Thanks man, after a few days struggling with the installation of QE on windows I finally watched you video!! and everything worked perfectly. The best way to end the week ;)
What is a pseudopotential file? and where can I get its link address?
please i need your help how can i install qe on windows ten ? can you help?
Please helpe me to install qe on windows i need your help
thank you, I have just installed QE in my laptop, tried it for Cu fcc crystal, happy to say that, it's really working well. thank you for uploading this video, it's really a helpful one
Thanks for the tutorial. Very clear and straightforward. One suggestion I have is to add a comment about pseudo_dir ="...burai". I couldn't find it at first until I saw one of your comments below.
thank you Manas sir, very very helpful video, nice explanation, it is really the best video for the beginner like me
I'm glad you found it useful
What is a pseudopotential file? and where can I get its link address?
@@anushkatiwari1506 these are quantum potential files. Available in the pseudo potential File directory. You can choose the files depending on the requirement, for different elements.
@@science_10523 I am just starting with Quantum Espresso and don't have much idea what I need to do so can you give me some insights?
@@anushkatiwari1506 you can follow the RUclips videos on DFT and quantum espresso software. I will suggest you to use Burai package, this is very easy, anyone can use this. You can search for Burai quantum espresso on RUclips and Google.
Your explanation is very simple and clear, so we expect that if you can also make some videos on Lammps....
I really like your lecture sir
Very useful tutorial. Could you create a series of tutorials on (1) Hubbard correction, (2) bandstructure calculation using hybrid functionals? It will be very very helpful for many many students.
thank you so much. Your video is quite useful!
I am having the problem with the back-slash instead of forward-slash in the directory name as well when I try to use Burai 1.3. The pseudopotential file name is added to the directory in the *.in file using a forward slash while Burai creates the directory name in the in-file with back-slashes. In your tutorials about using Burai you do not seem to have any problem with that. Can you advice me how you got rid of that problem?
how did you get rid of it ? please help me
Thank you sir
🤗
hi.. i'm not getting the proper result.. it says "the system can't find the file specified" :(
Try changing to in the command window, it worked for me after I changed it.
The '
Sorry I have a problem with Pseudotpotential file: where can i provide it?
Thank u for this video
This is great!!
Just need to download manually the pseudopotential for Fe (www.quantum-espresso.org/upf_files/Fe.pbe-nd-rrkjus.UPF) and save it as .UPF extension in any path you want.
We also can use different FE .UPF file right?
Why can't I use it after downloading "Fe.pbe-nd-rrkjus.UPF " manually.
This is the "Fe.pbe-nd-rrkjus.UPF " link :www.quantum-espresso.org/upf_files/Fe.pbesol-spn-rrkjus_psl.1.0.0.UPF
please i wont to install qe on windows ten how can i do that? i need a vedio about installation
Could you please tell how to set number of processors for this calculation. Say, 2 processors.
I couldn't calculate band. Can it be calculated from same scf file? If so, how? Thank you very much.
How can I control the number of threads?
nice video, can we study JDOS or dielectric constant or phonon by using QE in windows ? can we run ph.exe, epsilon.exe in windows?
@Phys Whiz many thanks for this wonderful video...Do you know how to pause phonon calculation in either window or Linux....everytime I stuck with my phonon calculation due to power issue and then I have to perform the whole phonon calculations from starting point...please suggest how to pause
Hi Phys Whiz, your videos are just fantastic for a beginner like me. I really appreciate your time and effort. I have a question, the point that you mentioned at the end of the video about band.exe and dos.exe etc. I am facing the same problem and when I run these command it shows an error of kind: error in routine bands (1): reading bands namelist . Do you have any solution of this problem? Looking forward to your early reply as I am stuck at this!
Yes, that happens on windows for some reason. I wanted to make a video on it as well. I noticed the same thing with pp.exe.
One thing you could try is to run the bands.exe without an input file and then enter the contents in the terminal.
@@PhysWhiz Oh yes .. it worked. Thanks a lot Manas. I was really stuck at it in the absence of any platform. Thanks a ton for replying so promptly and giving a solution which actually worked. Thanks again. you are really doing a good job.
What is a pseudopotential file? and where can I get its link address?
@@jyotiphysics8323 I am also having the same issue working with dos.exe and bands.exe Please help me with each step solution for the same
Thank you.
Please can you help to compile the file? Thanks in advance.
Thanks for the tutorial. But when I run bands.in file after scf calculation, in Quantum espresso the output bands.gnu file is not same as the bands.gnu output file by BURAI. So I am not able to plot a good band structure with the output of QUNATUM ESPREESSO bands.gnu file. Can you please tell or suggest anything about this
Hello im quite new with quantum espresso and so far all ive been doing is using burai and downloading cif files to use. My question is, say I want to slightly change the lattice parameter A0 by a small amount so that the new lattice parameter will be A = A0 + e, where e is a small number. How do i do that in burai or quantum espresso?
Of course it's possible. Just go to the geometry tab and change the lattice parameter. If you mail me I can send you a screenshot.
Although make sure that you have set the atomic coordinates in crystal format and not Angstrom or cartesian. As crystal coordinates will automatically adjust the atomic positions based on the lattice parameter.
how can l generate scf input file pls ??
How will I generate SCF input file?
It is possible to run QE-GPU in windows ?
Can you upload videos for bandgap structure?
If you mean band structure I've already made a video on that, please check it out here ruclips.net/video/hcDWHL2ZkJ0/видео.html
Already uploaded.
hey i'm newbie in QE. Indeed, i've installed the QE for windows and its GUI (BURAI 1.3); the problem is that i'm not able to visualise the molecule. Would you please help me with this and i'll be grateful
If BURAI launches properly, but the molecule screen is blank, then you need to upgrade your graphics driver.
nisihara.wixsite.com/burai/forum/reports-of-bugs/burai-blank-window
Hi, thank you for the video. Do you know if I can change the number of threads? Is there a chance It will overheat my computer if I run it like this?
That's a good question. I guess one would need to use something like mpirun to change the number of threads. Since my PC hardly had 4 threads I didn't think of changing the number. Overheating is based on a variety of factors, such as how long have the processes been running. But I don't think there would be any adverse effect due to the heating. The only thing you'd notice is that fans keep running making noise. I suppose the fans would still run loudly even if you used 1 processor. Because that one processor will be running continuously and getting heated up.
The CPUs usually run at a frequency that keeps the temperature under what they can handle. If the temperatures are cool then the CPUs hit a turbo boost more frequently making the process run faster. Howver, if the temperatures are high then the CPUs don't hit the turbo speed as frequently. Pc would definitely get hotter, but I don't think there will be any adverse effects as long as your fans work prpperly and you're under 100 Celsius, some even go till 110.
Hello, thank you for you video. I have to do some work with band structure for my research paper, namely learn to use the program to build them. Could you help me with that?
Do you mean band structure?
@@PhysWhiz yes
Then you can check ou this:
ruclips.net/video/hcDWHL2ZkJ0/видео.html
Also this: ruclips.net/video/Joqkv4Lbp6Y/видео.html
@@PhysWhiz thanks a lot
I am stuck up with compiling in windows....so if you can explain and each and every stage of it would be great...
i have the same problem.Did you find the solution please?
Hello, and thank you for your amazing video.It helped me a lot to start qe as a beginner.
But I am facing a problem while performing the simulation,this problem is occurring continuously
Error in routine readpp (1):"destination of a pseudopotential file", and says the file isn't readable. Can you help me to fix it??
If you're using the example I have posted above then it won't work because you need a Pseudopotential file and also make sure that the input file has the correct address to the Pseudopotential file.
@@PhysWhiz Thanks a lot for your reply.I have got through this example.But the problem is in another case.
I am trying to simulate a different material, and the Norm Conserving LDA pseudopotential non-readable case is for Oxygen. I have given the location accurately.
can you help me out, please? I am stuck with this for months.
(I am trying to simulate Raman data,that's why LDA norm-conserving pseudopotential is a must)
hey guys, will this process work if instead of an intel processor I'm using AMD Ryzen?
I guess one could give it a try. Although it is compiled using intel MKL so if it runs it might not run as fast as on an intel cpu. However, its all just speculation on my part unless someone gives it a try.
how to calculate I-V characteristics in QE
I don't think QE has any electron transport code built in. I might be wrong though. You could try boltztrap and trans siesta etc for transport properties.
hi, I have downloaded qe file but after that how to install it?
There is no installation needed. This a pre compiled binary just run the pw.exe as shown in the video.
@@PhysWhiz then how to get scf file as you showed in video
Just a tip: watch and listen to the whole video.
Also, check descriptions of videos when someone says that in the video.
It's all told in the video. The scf input file is in the description. But you'll have to listen and watch to be able to run it.
@@PhysWhiz Dear Sir, I am sorry for bothering you, and maybe I will ask some ignorant questions, but could you please tell me the following things. How can I create scf. in file? I know you provided a script in the description of the video and I watched the video several times, but I simply do not understand, what should I do with it, and how I can create the input file with the name scf.in? Should I put into the notepad, and save it as scf.in!? in my case it did not work, in command prompt it is written that it cannot find specified file or folder. The second question is the provided line :pseudo_dir = "C:/Users/manas/.burai/.pseudopot". What it is, what is burai folder, should I create it or it is created automatically by calculation process?
Thank you very much in advance!
@@dripacas yiu are right that you create the input file by copying the text in the description amd saving it as scf.in using notepad or any other text editor.
The pseuddir attribute should be given the address of pseudopotential file. BURAI is a gui of Quantum ESPRESSO that I was using. It comes with a lot of Pseudopotentials so I kust used one of them. You should also watch other tutorials on Phys Whiz channel about BURAI and Quantum ESPRESSO to understand more about all the parameters in the input file. Especially the one about running scf calculation using Quantum ESPRESSO and BURAI. I usually use BURAI to create the input file quickly and modify the parameters as needed and then save it as scf.in run it as shown in video.
hi sir can u upload video of how to compile after downloading zip file of quentumespresso
for windoes 10
I don't know how to compile it for windows
Any one here know how to compile source code of qe7.2 in windows please let us know
Sir, how to run script in windows please reply
What do you mean?
The tutorial is for windows only. And it shows in the end how to an scf calculation using pw.exe
@@PhysWhiz I mean to say sir when we perform convergence for ecut how to run the whole calculations in a single run like in Linux platform where we just give only one conmands such as $./xyz.sh command
Ahh, I see. While I did create such a bash script and have it, I would recommend using python instead to create such a script. Parsing output files and doing math is much intuitive there. A bash script is more powerful and has a lot of tools, but the code is unreadable and not good for longer runs.
I don't think I will have time to create one and share it with you. But you should be able to do it easily after putting some work in.
@@PhysWhiz please make a tutorial on for the calculation of mechanical and thermal properties using quantum espresso...you are all videos are so much valuable thank you so much
Are these pre-built binaries compatible with winmostar? It seems like that winmostar offers much easier GUI
I haven't tried it myself. But I don't see any reason for them to not work.
@@PhysWhiz Through exploring your videos, it seems like that BURAI has more user-friendly GUI. Thanks for kind instruction videos XD
@@강동우-b7v Yeah I love it too!
hello, thank you for the tutorial, however, i am confused about ur pseudo potential path? where u take the pseudo potential from? ur path says burai so at first i thought you take the pseudo potential from there, and why they are hidden files? i cannot understand what u say about the path ( like i cannot understand the words being said in English, so i cannot really understand their meaning)?
i would be very grateful if you could help me with my second question: i really want to use espresso to calculate and plot all of the orbitals of benzene ( i am really after sigma orbitals: i want to show that to my friend: she is struggling with he concepts of "delocalised orbitlas", its not that it matters for reactivity, i just want to show her, she needs that. ), i see someone done HOMO and LUMO, i am wondering if that is withing expresso program capacity?
It is very much within QE's capacity to plot MOs for Benzene or any other molecule or periodic system. Here's a video I made about it: ruclips.net/video/FrY8Sj0zUus/видео.html
Also, regarding the Pseudopotentials path, when I ran BURAI the first time, it automatically made a . directory on my PC. I don't think a directory starting with a . is hidden on Windows, but yeah it is on Linux. So this automatically created directory in my User folder on Windows, had the Pseudopotentials copied from the BuRAI folder which one downloads online. Burai did it by itself. You can always chhose to use a different Pseudopotential or a different path. Just make it point to the one BURAI ships with or anything you have already and it should work. It doesn't matter if it's hidden. It's just that BURAI decided to do it this way.
Hi @@PhysWhiz, Im wondering why my windows produces this error: ERROR(FoX)
Could not open file C:\Users\munio\.burai\.pseudopot\Fe.pbe-nd-rrkjus.UPF - not a valid URI. I already installed BURAI so I also have the directory for pseudopotential. I think my windows cant read UPF file. Do you have any opinion in this one?
Best wishes.