Thanks for making interesting tutorials of my software :-)
@PhysWhiz6 жыл бұрын
I should be thanking you for creating BURAI. Really grateful! :)
@johnconrad44395 жыл бұрын
Hello total newb here. I have a question: do scf and band calculations really take a long time? Like how long on the average? Im trying to do scf and band calculations for fcc fullerene (C60 so a total of 240 atoms) and its been 30 mins and burai still says calculating. Is this a hardware problem (unfortunately im only using a 4gb ddr3 ram with core i5 processor)? It wasnt this slow when I tried to do the same with the NaCN sample in the examples folder.
@etiennepalos43195 жыл бұрын
@@johnconrad4439 240 atoms? You're in for a long ride... hope it's done by now!
@PhysWhiz5 жыл бұрын
@@johnconrad4439 The calculation time scales with the number of electrons, unit cell size, KEcutoff, etc. Moreover on just 4 GB RAM I think you can only run a serial calculation rather than a parallel one, which makes matters worse.
@arpitamukherjee73633 жыл бұрын
I am getting an error as Commands: "mpiexec.exe - n 4 pw.exe" while executing. Kindly help.
@ivanocoatlguido13563 ай бұрын
It´s same to me, how fix this error? Thanks you.
@hennamalakar23803 жыл бұрын
I'm facing problem in running the file. It says error, command: pw.exe -in espresso.in . Can anybody help on this?
@PaulGaurav5 жыл бұрын
This is Great! Thank you Phyz whiz.
@kamalgurnani9244 жыл бұрын
Hello, this video was really helpful in understanding the usage of those parameters but could you please explain what exactly is ecutwfc physically and how increasing it causes the energy to converge? I must better ask what exactly does it put the cut-off on? I asked the latter question because there are ecutwfc, ecutrho and ecutfock, these all should not be the cut off for one variable 'energy', I think it is the cut-off for something else.
@PhysWhiz4 жыл бұрын
ecutwfc and ecutrho are the kinetic energy cutoff of the plane wave basis used to describe the wavefunctions and the charge density, respectively. The larger the energy cutoff, the slower the calculation would be, but more accurate. The choice of the cutoffs depends only on the pseudopotentials you are using and on which quantities you are interested in (for instance, magnetic properties are harder to converge wrt total energy). Once you've chosen your PPs you can test convergence of the energy wrt to cutoffs in the cheapest system (usually in the bulk).
@PhysWhiz4 жыл бұрын
"...when we make a Density Functional calculation with plane waves, the (electronic) wavefunction is represented as the infinite summation of plane waves, which must be truncated, in order to be able to handle them computationaly. So, the more plane waves, the more accuracy, but also higher computational cost. The trick for speeding up the calculations relies on the fact that the plane waves with less kinetic energy (represented as ℏ2 / 2 m |k+G|2) have higher contribution to the totality, so the plane waves with lower energy are the most important. But, up to which point should we increase the cutoff, so that we get a good balance between computational cost and accuracy? That is precisely the optimum cutoff choice." From blog.larrucea.eu/checking-optimum-cutoff-qe/
@ShoaibMuhammad856 жыл бұрын
Hi thank you for these nice tutorials :) It would be nice if you could make a tutorial on using Hubbard Parameter in BURAI or simply put a page on bagitoff page?
@PhysWhiz6 жыл бұрын
Hi there, I know I'm a little late. But I wrote a blog post, a while back. Here I share my opinion on how one could go about the process. You can check it out here: www.bragitoff.com/2018/02/calcuate-hubbard-parameter-u-j-quantum-espresso-solved/ I should mention that I'm myself a beginner so I may not be a 100% correct. So I would appreciate your feedback on it.
@HIRENP6 жыл бұрын
thanks for such nice information. but i want to know how to optimize k-points and lattice parameter, please upload video for that thank you
@science.ashutosh5 жыл бұрын
Hello.. I am trying to do SCF calculation of MnO2. I dont know which potential is suitable for this. How to check it? Also there are three atoms in the unit cell. How long it should take to complete the calculation?
@PhysWhiz5 жыл бұрын
Usually ultra-soft pseudopotentials are good for research puprposes. You can also try searching for research papers using QE and MnO2 and see what they used. With just 3 atoms in the unit cell, it shouldn't take too long. Maybe 10 minutes at max.
@alexaku99182 жыл бұрын
Help me please! I need to change integer and decimal separator in BURAI from comma to dot. BURAI opens all files with commas by default. And QE doesn't run with this files.
@shukurgofurov19893 жыл бұрын
Sorry for simple question: I have a computer with 2 processors totally 24 cores (12+12) and 48 threads. When I run calculation default setting shows 48 and 1 for "processes MPI and Open mpi. Should I keep this setting?!
@semontis4 жыл бұрын
This is a wonderful tutorial. However, while performing SCF calculations I faced the following error, "Failed to post close command error 1726" and "unable to tear down the job tree. exiting.." Have you faced anything like this? I found several people reporting this problem in the forum, but it is not resolved yet.
@nazmussaadat11562 жыл бұрын
Excellent and useful videos. Thanks. My question is if I want to rotate the layers of atoms (e.g., graphite) at different angles is there any option? I can see translational option, but not rotational. Appreciate your kind opinion
@mmbytes191111 ай бұрын
Should i run scf file first then relax and then vc-relax or can run directly run vc-relax because every calculation takes much time, Please
@ahsanulaudri42613 жыл бұрын
ERROR: Failed to post close command error 1726 ERROR: unable to tear down the job tree. exiting... Can you please explain, how to run successfully,,,, every time when I save and then click run,,, the structure does not optimize and this error occurs...
@shahranahmedjoy76375 жыл бұрын
Hello! When I am trying to do the SCF calculation,an error occurs and this line occurs in the dialogue box ''mpiexece.exe -n 4 pw -in espresso.in'' Can you please suggest what should I do??
@universe29734 жыл бұрын
I am getting the same error... What u did?
@karanshah93544 жыл бұрын
@@universe2973 Try Number of MPI processes 1 and Thread MPI process as 4. In SCF tab, keep restart option No
@karanshah93544 жыл бұрын
@@neelusharma3391 Plz try above reply. It worked for me.
@karanshah93544 жыл бұрын
@@neelusharma3391 then Sorry. I hope the video tutor can help.
@munishbattu5 жыл бұрын
how material API is working in Burai top right corner.when we search any material it say no API material data found.
@fatimanovel5114 Жыл бұрын
Hi, hope you will be okay. No doubt your explaining style is Impressive. I have question about CoO SCF file run easily but in case of Co2O3 its carsh during in few second of running file.why it happen?what's solution? Kindly must reply
@saleelahammad60345 жыл бұрын
How can we get the volume of optimized structure
@chinyereanyama1802 Жыл бұрын
You are doing really amazing. How can i access your first three videos?
@PhysWhiz Жыл бұрын
Glad you like them! Here is the playlist kzbin.info/aero/PLUhYFZgYOn8ejBZZqyK4LsjERNd7KtC8R
@chamacesa6 жыл бұрын
Amazing bro... Tnx... =)
@qammaralmas89154 жыл бұрын
Thanks a lot!
@raja03001003 жыл бұрын
sir i faced some that i could not resolve please guide.. ERROR IN RUNNING THE PROJECT COMMAND:pw.exe-in espresso.in
@divyasingh72155 жыл бұрын
Hey, I am a newbie to QE. Could you upload a tutorial for VFE, IFE, NEB for migration of point defects calculations in metals using QE?
@dianapradhan46335 жыл бұрын
Hello.. Thanks for the nicely presented video. But for SCF calculation of MoS2 (which is not available at Material API), I followed the following steps and faced error as described below: 1. Downloaded the CIF file (1011286.cif) for MoS2 from crystallography.net website 2. Saved the CIF file inside examples folder of the .burai folder 3. Chose SCF as you showed in the video and clicked on RUN 4. Save the project by creating a new folder as "1011286" 5. After that it is showing ERROR in running the project: C:\Users itr\.burai\1011286\1011286 COMMAND: C:\Users itr\Downloads\BURAI1.3_Windows\BURAI1.3_Windows\exec.WIN\mpi\mpiexec.exe-n 4 C:\Users itr\Downloads\BURAI1.3_Windows\BURAI1.3_Windows\exec.WIN\pw.exe-in expresso.in 6. After going to result section, it shows these three files CRASH, IN, LOG.scf Can you please help me knowing where did I go wrong and how to correct the mistake.. It is very urgent. Thank you in advance.
@PhysWhiz5 жыл бұрын
Hi there, could you please tell me whats written in Crash file and log file.
@dianapradhan46335 жыл бұрын
@@PhysWhiz task # 0 from read_cards : error # 1 species Mo4+ in ATOMIC_POSITIONS is nonexistent %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 2 from read_cards : error # 1 species Mo4+ in ATOMIC_POSITIONS is nonexistent
@omermutasim12004 жыл бұрын
@@dianapradhan4633 make sure the spelling/small/capital of Mo4+ is consistent with name of atoms mentioned in ATOMIC_SPECIES card, i think you should also write the atom (Mo) instead of ion (Mo4+)
@ammar2140 Жыл бұрын
excuse me, sir, so I'm doing research using qe burai, but when I run anything (optimize, scf, etc) the result is immediately goes green and it says 'fatal error in mpi_init_thread' in the LOG, I wonder why? , even though the placement of pw.x and mpi is correct. Thank You.
@PhysWhiz Жыл бұрын
Hi, The error can occur if there is something wrong with your input file. You will find more information about the nature of error if you go to Results-> log or CRASH file. There you will find the exact problem. The MPI error message is displayed even when the problem is related to the input file.
@ammar2140 Жыл бұрын
Ok thank you for the reply, i also wondering if in BURAI quantum espresso, is it already have a method called d3 or dispersion built in?
@PhysWhiz Жыл бұрын
Based on the user guide, it does have dispersion correction but I am not aware about how to do it.
@ThePhysicsGuruJi5 жыл бұрын
Hello sir, please tell me in which order data is written in espresso.pdos_atm#45(I)_wfc#2(p) file
@fatimamahi70232 жыл бұрын
I have a problem in installation of BURAI can you help me please.
@bishalthapa46396 жыл бұрын
how does k point defined for scf calculation, i found that the k point sample point are extensively define for scf cal. but for band structure calcualtion they are not?? apprecciated if you'd reply
@PhysWhiz6 жыл бұрын
What do you mean by extensively defined?
@vidyasaraswathimalla83592 жыл бұрын
Hi sir. I am a beginner in this QE software. I would like to know the atomic magnetization value of Dysprosium
@vivekpendharkar51524 жыл бұрын
Hey I actually want to perform SCF calculations for Nickel FCC on BURAI however I'm not able to find the Ni file in the projects. Is there any place you know where I could find it?
@zelenik.3 жыл бұрын
Crystallography Open Database
@arunpalakkandy67172 жыл бұрын
When I press Element tab of geometry, there is no pseudopotential listed, even though files exist in Burai1.3.2 directory and qe-7.0 directory. Cant seem to get the software to access it
@PhysWhiz2 жыл бұрын
That is strange. Which OS are you using?
@arunpalakkandy67172 жыл бұрын
@@PhysWhiz I am on ubuntu 20.04. This problem I overcame when I realized there was a mistake in the path of QE. Now I am encountering a new problem, error file gives "error while loading shared libraries: libmpi_mpifh.so.12: cannot open shared object file: No such file or directory". I installed openmpi v1.10 which is supposed to have this file. locate command shows I have /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi_mpifh.so and ....so.40.20.2 but no so.12. Thinking of which, is there a Burai version which does not require multicore or multiprocessing? By the way thank you for your reply. Hope you can help here.
@PhysWhiz2 жыл бұрын
Hi, unfortunately I could never get BURAI working 100% on Ubuntu or MacOS. It just doesn't play well for these two OS. I usually then use it as a structure modeling software and add the pseudopotential paths myself. Take the input file, and run it using my own compiled QE. It is quite easy to compile QE on Linux. There is a video on my channel for parallel version compilation.
@arunpalakkandy67172 жыл бұрын
@@PhysWhiz Got it. Maybe if Burai came with a version that doesn't need multi processors things would be better. I linked burai to QE that runs on command line. That too gave a multi-core error.
@hinneschan84396 жыл бұрын
I also tried to download Burai and work that way. It couldn't run at all and only said error running the project and showing the mpirun command line. I guess it'd better if a detailed error msg is given cos it is a superb and user-friendly tool.
@Hunar19976 жыл бұрын
Reduce the number of process and threads amd see if its working now
@Bangalibabu952 жыл бұрын
How do I apply electric field?
@science.ashutosh5 жыл бұрын
What should i do when the energy is not converging even after 200 iteration?
@PhysWhiz5 жыл бұрын
That usually means that the starting geometry is quite wrong. You also mentioned that the MnO2 unit cell has three atoms,. I am not sure what particular crystal system that is but wikipedia shows it as having like 8 atoms: 2 for Mn and 8 for O2. Maybe you're running on a primitive cell or something. But since your scf is also not converging its most likely an issue with your geometry. Can you provide some details regarding that here?
@science.ashutosh5 жыл бұрын
@@PhysWhiz Yes. I have done the Rietveld refinement of the XRD pattern of alpha MnO2. From the refinement data I find three atoms: one for Mn and two for oxygen (different atomic position). I started with this and with pseudo potential but i am unable to complete the calculation.
@PhysWhiz5 жыл бұрын
@@science.ashutosh what are the atomic positions and lattice parameters you got from that?
@science.ashutosh5 жыл бұрын
@@PhysWhiz The atomic positions are like: Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 Mn1 MN 0.32406 0.14210 0.50000 0.00000 0.42641 0 0 0 8 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O1 O 0.20124 0.12550 0.00000 0.00000 0.47018 0 0 0 8 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O2 O 0.51915 0.19711 0.00000 0.00000 0.58202 0 0 0 8 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 and lattice parameters are: Direct cell parameters: 9.8214 9.8214 2.8567 90.0000 90.0000 90.0000 Crystal system: Crystal System: Tetragonal
@PhysWhiz5 жыл бұрын
I meant 6 atoms, 2 for Mn and 4 for O.
@NavdeepSingh-jn9lb3 жыл бұрын
I am facing the error in running the project, pwe.exe -in espresso.in It fails to launch pwe.exe -in espresso.in on my PC. The system can't find the file specified. Plz, solve this problem
@fatimazaggout42533 жыл бұрын
i am facing the same problem pls show me how did you solve it if u have solved it
@NavdeepSingh-jn9lb3 жыл бұрын
@@fatimazaggout4253 , somehow i got the results, but it is very difficult to explain here in comment section.
@mekrajavel7183 жыл бұрын
@@NavdeepSingh-jn9lb Hii, I am also facing the same problem that you faced earlier. Can you please drop your email? I want to solve this problem. Thank you
@hennamalakar23803 жыл бұрын
@@NavdeepSingh-jn9lb hi, can you explain how you solved this because I'm having the same problem
@sahirmalik8594 жыл бұрын
Plz tell me how we add more fingers on this because I need Nio crystals
@priyankaroy68043 жыл бұрын
Hello sir, thank you for making such videos. Can u please tell how to get bond length n angle using burai software. Please respond 🙏.
@PhysWhiz3 жыл бұрын
Hi, unfortunately BURAI is not suitaboe gor analyzing the structural properties like bond lenghts or angles. For that you can check out my tutorials on VESTA. After modeling a structure in BURAI you can copy the coordinates and make an xyz file and then ooen it in VESTA to visualize and analyze the structure.
@priyankaroy68043 жыл бұрын
@@PhysWhiz Thank you so much sir🙏
@sandeepbaral83835 жыл бұрын
sir how to input 3C sic polytypes of sic crystal to calculate SCF using this software
@hoseinghobadi25354 жыл бұрын
I run the calculation same as you but in the result tab only appears the IN file, no LOG .scf. Any ideas?
@PhysWhiz4 жыл бұрын
Are you using Windows or something else? For me BURAI only works on Windows.
@hoseinghobadi25354 жыл бұрын
@@PhysWhiz I am using windows
@jm3946 жыл бұрын
I am not getting the log files or the convergence file at the results tab. I can only find the input file there. What am I doing wrong?
@rishabhkaurav3 жыл бұрын
Actually currently I am facing the same problem... Could you please tell me what you did to resolve it.. thanks
@jm3943 жыл бұрын
@@rishabhkaurav Sorry, it's been a while so I don't remember anything. I think in the end I could not even make this software work. Used Gaussian in the end.
@rishabhkaurav3 жыл бұрын
@@jm394 okk thanks for making time to reply... Even I am thinking to dual boot Linux for this..
@rockentech81135 жыл бұрын
Can i use this software in PhD is it so relaible as wien2k
@PhysWhiz5 жыл бұрын
I think yes. It has thousands of citations by very reputed researchers
@hinneschan84396 жыл бұрын
Hi, thanks for going through the tutorial in such a nice way. I tried to duplicate your settings and run using PWgui. However, my total energy converged to 553eV and bandgap of 6eV which are obviously not correct. What's wrong with it? here is the input file. &CONTROL calculation = 'scf' , max_seconds = 86400 , restart_mode = 'from_scratch' , outdir = '/home/edmund/Quantum-Espresso/Tutorial/tmp/' , pseudo_dir = '/home/edmund/Quantum-Espresso/pseudo/SSSP_Acc/PBE/' , prefix = 'si' , / &SYSTEM ibrav = 1, celldm(1) = 5.46873, nat = 8, ntyp = 1, ecutwfc = 44.000 , ecutrho = 440.00 , nbnd = 32, occupations = 'fixed' , nspin = 1 , / &ELECTRONS electron_maxstep = 200, conv_thr = 0.000001 , startingpot = 'atomic' , startingwfc = 'atomic+random' , mixing_beta = 0.7 , / ATOMIC_SPECIES Si 28.08550 Si.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS angstrom Si 0.000000000 0.000000000 0.000000000 Si 4.101546000 4.101546000 1.367182000 Si 0.000000000 2.734364000 2.734364000 Si 4.101546000 1.367182000 4.101546000 Si 2.734364000 0.000000000 2.734364000 Si 1.367182000 4.101546000 4.101546000 Si 2.734364000 2.734364000 0.000000000 Si 1.367182000 1.367182000 1.367182000 K_POINTS automatic 4 4 4 0 0 0
@anishdas396 жыл бұрын
celldm(1) = 5.46873 ???, when your using celldm(1) kind of parameter, you should provide the unit of bohr
@soumyakannoth15 жыл бұрын
Iam not able to give GGA+U.. even if i give values it automatically becomes zero...what will be be the reason?
@PhysWhiz5 жыл бұрын
Thats weird. Maybe you can try editing the value in input file and then press the up arrow icon in the top right of input file to make these values update in the GUI
@PhysWhiz5 жыл бұрын
Also which version are you using? Maybe try using 1.3.2 which i thin is the latest as of now
@soumyakannoth15 жыл бұрын
@@PhysWhiz BURAI 1.3
@sarojthapa38734 жыл бұрын
Hi, I am new to this sort of calculation and try to duplicate the things as you have done in the videos, but it shows error "COMMAND: pw.exe-in espresso.in". Can you please help me to fix that? I am using it in windows 10.
@PhysWhiz4 жыл бұрын
In the results section there must be a crash file. What does that say
@universe29734 жыл бұрын
I m getting the same error. In the result section it only shows IN option
@karanshah93544 жыл бұрын
@@PhysWhiz From pw_readfile : error # Error Opening XML data file
@karanshah93544 жыл бұрын
I switched restart option to No and now it works fine
@PhysWhiz4 жыл бұрын
@@karanshah9354 I'm glad you figured it out and are trying to help others.
@niyatishah74925 жыл бұрын
I set all the parameters to the values you did, yet am still getting an error while running the project. Can you help me with that?
@PhysWhiz5 жыл бұрын
What's the error?
@niyatishah74925 жыл бұрын
@@PhysWhiz it doesn't say. It just states my file destination and says error in running calculations
@user-ck8md6gz9l6 ай бұрын
I am facing problem on running the input file ' error in running the project'. If anybody there to help me out with this problem please let me know.
@prajitvishnukarthik8886 Жыл бұрын
IT is showing SCF not convereged. waht can i do?
@PhysWhiz Жыл бұрын
There are several steps that can be taken to address convergence issues in DFT calculations using Quantum Espresso: 1. Try increasing the maximum no. of SCF iterations, in case you were close to convergence but not fully converged. 2. Check the quality of your input data, such as the crystal structure and the k-point grid. Inaccurate or poorly chosen input data can cause convergence issues. Usually, it is bad geometry that is the culprit. You can also try to play with density mixing parameters. 3. Increase the number of k-points: Increasing the number of k-points can improve the convergence of the calculation. This can be done by using a denser k-point mesh or by using a higher-order k-point sampling method. 4. Increase the number of electrons: Increasing the number of electrons in the simulation can improve the convergence of the calculation. This can be done by increasing the simulation cell size or by adding more atoms to the simulation cell.
@sivakumarneelagandan9004 Жыл бұрын
I am getting an error as Commands: "mpiexec.exe - n 4 pw.exe.please help
@PhysWhiz Жыл бұрын
You should check the CRASH or the output file under the Results section to get more details on the error.
@nadamellouk40364 жыл бұрын
نبحث عن ترجمة عربي
@venenatis1305 жыл бұрын
I'm trying to find the lattice constant before and after a vc-relax. Does anyone know where I could find that information through BURAI?
@ManasSharma075 жыл бұрын
Yeah of course. After running the vc-relax job, just click on the OPT.movie file in the results. This will show you the cell configuration at each iteration. Go to the last iteration by filling in the iteration no. Atomic configuration section, and hit enter. Alternatively, you could just let the movie play through all the iterations. When the movie ends you will see the information about the last iteration. These are your optimized coordinates as well as cell parameters. Just click on 'New Project' to create a new project with these values of atomic coordinates and cell parameters. Thanks for watching my video.
@venenatis1305 жыл бұрын
@@ManasSharma07 Thank you for making the videos and responding to my comment! They've been extremely helpful!