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Questions related from A R Atique Ulla
I was trying to relax my monoclinic structure, but after the calculation in the output file the lattice vectors are written instead of lattice parameters for next scf calculation. From the lattice...
01 April 2024 7,279 3 View
Up-to a certain number of Degree of freedom calculation in done and calculation is stopped. Is there any way to restart the calculation right from the particular degree of freedom ?
31 January 2024 7,934 2 View
like Ef[Ry] T [K] N DOS(Ef) S s/t R_H kappa0 c chi
05 January 2024 5,985 0 View
How to calculate thermoelectric properties using BoltzTraP?
04 January 2024 9,505 2 View
Can any one help me to how to run Wannier90 in VASP?
23 November 2023 6,020 1 View
Is there any open access (or paid) supercomputing facility where I can submit DFT calculations (VASP , QE) ?
27 October 2023 7,640 2 View
How to find the efficient high symmetric k path for electronic band structure calculation of mono layers? How it (path) is different that for the bulk structure?
27 October 2023 9,891 2 View
Is there any way to estimate the nature of bonding between atoms by DFT calculation?
18 October 2023 9,100 8 View
As I come to know that non SCF calculation can't be done with HSE06, there are many post regarding the calculation of the same, I am confused with modified IBZKPT file. Can someone please explain,...
11 October 2023 210 0 View
I can not able to figure out which orbital(px,py,pz etc) corresponds to each column in VASP output file DOSCAR
22 September 2023 6,467 1 View
To calculate band structure in high symmetry point standard POSCAR is needed.
24 July 2023 5,857 0 View
How to plot PROCAR data ?
24 March 2023 2,055 4 View
In the manual it is asked to create a file named pdos.conf , But I cant understand the inputs. Can anyone please explain??????
10 March 2023 947 4 View
How to include VDW-DF calculation in VASP?
13 February 2023 5,014 2 View
