Check what do to if Quantum espresso NSCF runs fails? Solution Below

Dear All.I was running nscf calculation for CaTe. The calculation went well during the scf run. However, or nscf my job crashed with the...

05 June 2017 3,421 2 View

Is there anybody using Quantum espresso to see dirac cone?

Hello All, Iam studying a system which is dirac semi-metal. I want to see the Dirac cone and need to know if somebody know how we can do that using Quantum espresso. I can do the band structure...

02 March 2017 1,049 5 View

Using libxc tb09 Getting error as " S matrix not positive definite" in quantum espresso.?

Hello Everyone, Iam doing calculations for GaAs using quantum espresso with libxc functional tb09. As dft underestimate the band gap so thats why Iam usinf tb09 functional for this case but while...

02 March 2016 5,623 0 View

Why in QUANTUM ESPRESSO output I am getting error as " Unable to allocate memory" using Full Relativistic Pseudopotential for Na3Bi?

10 November 2015 481 9 View

How Exciton binding energy is realated to optoelectronic applications?

Hello everyone, I want to know about that how the Exciton binding energy is important for selecting the material for opto-electronic applications. Thanks, Abhinav Nag

10 November 2015 8,170 3 View

Which degauss value should I use for QUANTUM ESPRESSO input file?

Hello Everyone, Iam doing calculation on Au monolayer. Thanks to everyone who trained me for monolayer input file. Now I need help related to degauss value . I have done with some calculations and...

10 November 2015 2,076 12 View

How to make input file for "plotband.x" in QUANTUM ESPRESSO?

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...

10 November 2015 3,868 9 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 View

Dear all, I was wondering if anyone knows whether MGLtools and Autodock can run on Mac OS?

I have tried to download the 64-bit version of MGLtools however, as many times as I have downloaded and uninstall the programs, an error arises that the app needs to be updated. Thank you.

03 March 2021 5,997 2 View

I got 02 moderator values defining Johnson-Neyman significance regions. Is it an error?

Hi everyone, I am conducting research for my Master's thesis. I am using PROCESS by Johnson-Neyman to analyze my Moderator model. I test the relationship between Public Service Motivation and...

03 March 2021 2,350 2 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View

How the parameters (such as Mw, Chemical bonds, polymer bland and so on) affect the mechanic property of polymer (such as storage, loss modulus) ?

Anyone can recommend any books on such topics? Thanks in advance.

02 March 2021 8,457 2 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

Do I need to do linear regression before running mediation analysis using PROCESS MACRO by Hayes ?

I just wanted to check if I need to run a linear regression separately if I am using PROCESS MACRO to run mediation analysis. Thank you.

02 March 2021 4,359 3 View

12% ledeburitic cold work tool steel, etched for revealing retained austenite, any help for clarifying?

Hello everyone. Given microstructure image belongs to a 12% ledeburitic cold work tool steel (annealed and tempered). The sample was etched with picral (100 mL ethanol and 4 g picric acid). I...

02 March 2021 4,119 3 View