Mohammad Ishfaq

11 Questions 8 Answers 0 Followers

Questions related from Mohammad Ishfaq

Assigning Antiferromagnetic configurations with respect to different states?

Hi There are various types of antiferromagnetic states,of which A-,C- and G- type are of my interest.These types depend upon the configuration of spins. When the (magnetic) atoms are at corners,...

21 April 2024 3,372 5 View

Error in routine pzpotrf (1): problems computing cholesky decomposition #quantumespresso ?

Hello, I have an issue,while band structure calculation using quantum espresso.While running scf calculation for band structure of my antiferromagnetic compound the error arises as Error...

27 January 2024 1,661 0 View

BURAI fails to get path of pw.x and mpi Ubuntu?

I tried to run quantum espresso file using BURAI.It says that path of pw.x (and mpi) in the BURAI is incorrect.However,upon checking,i find them to be correct.Kindly,help. I am unable to get to...

26 October 2023 7,859 0 View

Can any1 please help me in getting the solution in K points vs energy curve?

Hi Sir How r u...i found the graph of k points vs energy as first increasing and then decreasing.Can u please help me!!! Regards

19 September 2023 8,784 1 View

Can any1 please help me in getting the solution in K points vs energy curve?

How r u...i found the graph of k points vs energy as first increasing and then decreasing.Can u please help me!!! Regards

19 September 2023 2,009 0 View

Error at a paticular value of ecut in quantum espresso?

As i change the value of ecut,the following error arises.It is ok with other values of ecut Error reads: task # 2 from read_cards : error # 21 wrong number of columns in...

14 September 2023 4,284 0 View

Quantum espresso and scf.out?

what is the difference between absolute and total magnetization in scf.out file

29 August 2023 5,493 0 View

Quantum espresso input generator and CIF?

i have an experimental cif developed by my fellow experimentalist and the quantum espresso input generator fails to generate it. Kindly suggest me how can i make compatible such that QE input...

25 August 2023 1,581 3 View

How to use ev.x command for orthorhombic structure?

how to use ev.x for orthorhombic structure,where you have three input files corresponding to three lattice parameter variations. Regards

23 June 2023 8,229 1 View

Hey there i have a question related to the optimisation,since i am the beginner in the DFT calculation(Quantum Espresso)?

How can i optimise the lattice constants of an orthorhombic compound!!!Should i fix two and vary one and then finding optimised volume and hence find the optimised parameter i have otherwise...

27 April 2023 6,047 5 View

Quantum espresso -DFT

Hello everyone here.I am new to DFT and i am using quantum espresso for my calculation. What i did is i converged ecut and got great optimal result.Now i want to know how to converge the K...

01 January 1970 2,396 1 View