It shows 3 coordinates CDML primittive bases, conventional bases and ITA description coordinates. For example space group no 141 what will be the high symmetric KPOINTS ?
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list
Dear All, When I am plotting real and imaginary part of dielectric constant from p4vasl using vasprun.xml, it is showing opposite trend whatever values in OUTCAR file for real and imaginary...
01 February 2019 1,114 3 View
Dear VASP users I am doing MD simulation of 100 surface with 15 Angs. vacuum. My problem is that my run stops automatically after 2 iteration (I gave NSW=5000). I have changed KPOINTS, NPAR...
05 June 2018 9,083 5 View
When we do spin polarized calculation then we get magnetic moment after each iteration if system is magnetic. In that case how does confirm type of magnetism ferro or antiferro in the system. Is...
11 December 2017 5,179 6 View
What is the reason behind occurrence of polymorphs of same crystal. Few crystal have more polymorphs and few have less and corresponding different oxidation state of different polymorph why is it...
11 December 2017 2,247 3 View
If formation energy is positive and it is increasing on increasing doping percentage in host matrix. How does confirm doping and phase segregation from formation energy. At what value of formation...
09 October 2017 6,605 0 View
I took two type of POSCAR of O2 molecule which is attached here. 1st Case O atom in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1)...
09 October 2017 3,715 0 View
Can we correlate change in oxidation state of an atom by change in corresponding bader charge ? For example lower valent dopant in host matrix changes the oxidation state of host atom. Can we...
08 September 2017 2,686 3 View
For example in SiO4 lattice Si having 4 valence electron and making bond with 4 oxygen if we are replacing 1 Si atom by Al (having 3 valence electrons) then what will be the charge on...
02 March 2017 5,349 1 View
I want to simulate XPS spectra from DFT using VASP code. Any basic tutorial and literature regarding the same. Any other compatible DFT software for simulating XPS spectra. Thank You All Shilendra
02 March 2017 4,872 0 View
Dear All, I took zeolite zsm5 (MFI framwork) structure CIF file from zeolite database http://europe.iza-structure.org/IZA-SC/ft.php It's cif file when I am opening in VESTA it is showing O 26...
01 February 2017 5,586 2 View
Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...
29 July 2024 1,092 2 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View
In terms of CFD, we often analyze the stability of the error using Von-Neumann analysis, especially for FDM based problems. Should we follow the same approach for a compressible fluid flow using FVM ?
13 July 2024 6,296 5 View
students already took 1. numerical methods 2. programming language 3. Probability and statistics
09 July 2024 6,271 3 View
Hello dear colleagues and professors Please what is the recommended type of pseudopotentials for QE? ultrasoft or norm conserving?? And from where get all types of pseudos (us, nc, pbe,...
09 July 2024 9,541 5 View
Dear colleagues, As well known, we can deliver messages in different languages and characters, including Chinese, English, Latin, binary and decimal codes (if with a converter) and many other...
08 July 2024 5,422 13 View
Hello to everyone, I am trying to launch a BLYP optimization with ORCA starting from an already converged calculation at BP level ,exploiting its orbitals and geometry as a guess. I tried...
24 June 2024 3,767 2 View
While deriving for a momentum equation with elastic stress effects, I am planning to put a ratio between elastic modulus (in Pa) and dynamic pressure (in Pa) in a simplified form. I am not...
23 June 2024 8,059 1 View
Can anyone know how to overlay 3 or more crystal structure/chamical structures by using any software like olex2, mercury or pymol. Mercury has a option to do.. i want to know the step by step process.
16 June 2024 6,871 0 View