30 Questions 68 Answers 0 Followers
Questions related from Abhinav Nag
My Xcrysden crashed and I was searching for the solutions. Finally, after several attempts I reached a solution of the same. Follow these steps if your xcrysden crashes with the error "(file...
12 January 2024 3,319 3 View
Hello everyone, I am doing a calculation with QE version 7.2 and thermo pw version 1.8.2. The files running fine with the quantum espresso but giving error while running it with thermo pw....
30 November 2023 6,255 5 View
Hello Everyone, Iam planning to buy a new laptop and checked one laptop with i5-13500 processor which is having 12 processor but 4 performance cores and 8 efficient cores. So can I use all the...
01 October 2023 7,566 4 View
Hello Everyone, I am able to sucessfully run scf.in using pw.x but while proceeding for the calculations to be done using thermo_pw.x the following errors occur. Error in routine c_bands...
16 November 2022 3,698 2 View
Using the Boltztrap and Quantum espresso I was able to calculate the electronic part of thermal conductivity but still struglling for the phononic part of thermal conductivity. I tried the...
03 November 2022 2,800 6 View
Hello Everyone, All of us who dealing with DFT also sometimes do the spin-orbit coupling calculations. Yeah if talking in terms of code than its easy to understand but what is going behind the...
10 November 2021 365 2 View
Hello Everyone, As we know the Density functional theory deals at a 0 kelvin temperature and using the output of DFT scf calculations we can use the Boltztrap code to give us the thermoelectric...
09 November 2021 5,229 2 View
Hello Everyone, Iam trying to do the spin polarisation calculation using quantum espresso. I tested BCC - Fe and it works by adding nspin=2, starting_magnetisation=0.5 But for the material...
21 September 2021 5,267 4 View
Hello Everyone, I am confused with the phonon dispersion I got for the material under study. Near to 0 cm-1 all the phonon bands are positive but we are getting a negative band appearing near...
01 September 2021 4,361 3 View
Hello Everyone, I am trying to plot a band structure using two different codes ELK and Quantum Espresso. Using ELK ima able to reproduce the band structure but Quantum espresso missing few bands...
09 August 2021 6,765 14 View
Hello Everyone, Can someone please help regarding that how to obtain the orbital resolved DOS and orbital resolved band structure in Quantum espresso. Thanks, Abhinav Nag
02 August 2021 1,295 2 View
Hello Everyone, Using quantum Espresso I have successfully did the calculations for phonon Dispersion and Phonon density of states but to understand the contribution of the elements Need to study...
03 December 2020 1,983 4 View
Hello Everyone, Recently I am doing some Phonon branchesbased studies. For some materials the gap between the optical and acoustic branch is small, for some it's large and for some there is no...
05 November 2020 4,246 2 View
Hello Researchers, I mostly use WPS and Libreoffice but the problem which is face several times is addinf references and citations. Because even when we change one of the reference it doesn't get...
24 April 2020 5,146 8 View
Hello, I am trying to explore Phonopy to create grenusian parameters using Quantum Espresso. I tried to create geneusian parameters and finally thermal conductivity but there is some mismatch with...
19 January 2020 4,508 2 View
Hello Everyone, Iam doing Phonon calculation in Quantum espresso which is generating aroung 16 dynamical matrices. Due to power cuts here many time calculations gets killed and everytime I have to...
28 December 2019 9,721 3 View
Can you guys please tell me how to differentiate between Weyl Semimetal and Dirac Semimetal (while doing DFT calculations) from Band Strucuture. Thanks.
07 March 2018 4,498 5 View
Hello Everyone, I need your help related to running Quantum espresso in parallel with given number of cores on a cluster. Thanks, Abhinav Nag
04 July 2017 282 13 View
Hello GUYS, I Need your help realted to Quantum Espresso. Iam running Spin orbit caluculations for CaTe. things got well for the case when we not taking SOC but while considering SOC Iam not...
13 June 2017 544 9 View
Hello everyone, using BoltzTrap with Quantum espresso. I done with test calculations for Si but when Iam was the calculations for Fe then while executing the Boltztrap its giving an error saying...
11 December 2015 7,057 4 View
Hello everyone, Using Quantum espresso , I tried for Na3Bi calculations using Full relativistic Pseudopotential but everytime Iam getting error as "Unable to allocate memory" . I used every trick...
30 November 2015 7,363 9 View
Hello everyone, Iam doing DFT calculations on ZnO wurtzite, means hexagonal structure. It is a wide gap semiconductor with gap= 3.4 eV. the value a=6.239 bohr, c= 9.8379 bohr So I use...
24 November 2015 7,194 6 View
Hello everyone, There is large number of list for a pseudopotential. So how we can choose that which pseudopotential we have to use for a calculation. Like pseudopotential for GGA and LDA. Also...
23 November 2015 6,362 2 View
Hello everyone, Iam done with the band strucutre calculations ad I got the practice material online but I want to understand about the input file for plotband.x. So please make me understand that...
22 November 2015 494 13 View
Hello, Iam trying to find out the atomic positions using vesta . I can easily find the atomic positions by every-time clicking on the atom , but is there any way to extract all the atomic...
18 November 2015 5,270 12 View
Hello everyone, Iam doing DFT calculations on GaAs and wanted to check the results for the Monolayer and bilayer. So please guide me how to setup Monolayer and Bilayer in quantum espresso. This is...
17 November 2015 3,595 4 View
Hello everyone, Iam trying to do calculations using ev.x energy volume , but Iam not getting proper explanation in the tutorial how to make input file for it. Can someone please guide me how to...
06 November 2015 7,149 3 View
Hello everyone, Iam doing calculations on GaAs. To see doping effects I want to generate a supercell but as Iam new to quantum espresso so I need guidance related to it. Thanks, Abhinav Nag
28 October 2015 5,497 16 View
Hello everyone, Iam facing one new problem using espresso. Iam trying to see the effect of spin-orbit coupling on GaAs. So I just tried it for different case means without spin-orbit...
28 October 2015 559 3 View
I want to see the effect of doping in GaAs . how I can do doping in quantum espresso.eg. I want to see GaAs_0.74_P0.25means doping 25% phosphorous. This is my input file. &control...
27 October 2015 287 4 View
