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Questions related from Mohammad Ishfaq
There is an issue, which is troubling me. I want to analyse effect of halide mixing in a series A2BC6-xDx. What I did: I took the A2BC6---primitive Relaxed it and then began to substitute atoms...
last month 7,893 7 View
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 3,425 5 View
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 1,717 0 View
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 7,920 0 View
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 8,842 1 View
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 2,057 0 View
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 4,345 0 View
what is the difference between absolute and total magnetization in scf.out file
29 August 2023 5,540 0 View
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 1,640 3 View
how to use ev.x for orthorhombic structure,where you have three input files corresponding to three lattice parameter variations. Regards
23 June 2023 8,287 1 View
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 6,097 5 View
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 2,452 1 View
