P4vasp:Dielctric function real and imaginary plot giving opposite trend from p4vasp software ?

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 812 3 View

VASP MD stops automatically ?

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 8,763 5 View

How does confirm type of magnetism ferro, antiferro etc. from density functional theory (using VASP code)?

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 4,974 6 View

Relation between oxidation state and crystal polymorphs ?

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 2,060 3 View

How does confirm doping and phase segregation from positive formation energy ?

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 6,385 0 View

Why O2 molecule bulk energy is different in two cases ? How does exact make POSCAR for big molecule in VASP ?

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 3,520 0 View

Bader charge and oxidation state ?

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 2,476 3 View

What will be the charge on lattice after lower valence dopant ?

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 5,187 1 View

How does simulate XPS spectra from VASP code ? Any other suitable code for the same ?

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 4,598 0 View

Zeolite Structure Query with VASP code ?

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 5,344 2 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

What kind of intervention will be relevant to increase motivation among young sport trainees?

Any suggestion on what book to read is also welcome.

03 March 2021 1,646 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

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View

I am interested in medicinal chemistry field, which books are highly recommended to learn from?

I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...

02 March 2021 8,437 2 View

Please suggest a good text book for "Research Methodology in Life Sciences". Which book would be good for PhD Scholars?

Please provide Book Title and author name

02 March 2021 9,059 3 View

Which is a lucid standard comprehensive book to guide on psychological scale construction and its standardization?

02 March 2021 7,082 3 View

What element is driving the different slop in the low frequency tail?

My study consists simple corrosion inhibitors in salty brine. Right now I just fit my circuit with randles with CPE. Just wondering how the slop can given more info of the experiment. Or any...

01 March 2021 6,474 3 View

Genome-wide gene identification protocol ?

Is there any book chapter/book, webpage or research article available to understand genome-wide gene identification?

28 February 2021 8,095 1 View

What could be the reason for not having further low chi square value (better agreement) in my refinement result?

I have tried every combination of parameter changes and after that i have a poor chi square value. I can't get it lower any further. I know there have been a lot of discussion about Rietveld...

26 February 2021 8,480 3 View