When we should use Monkhorst and when Gamma point sampling. Is there any difference in results calculating from both sampling. At what conditions both type of KPOINTS sampling are equal.
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
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
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
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
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
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
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
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
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
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
Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...
03 March 2021 5,978 5 View
Dear All, I have access to some rodent fecal samples that have been stored at -20C instead of -80C. Anyone have experience with the impact of stowage condition on comparative metagenomic analysis...
01 March 2021 2,512 1 View
Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...
28 February 2021 7,882 2 View
I have a sample of treated water sample & asked to obtain ammonia conc. in sample using a machine with 5-25 ppm detection range. However, upon testing with different dilution factors, all...
27 February 2021 8,483 3 View
If I want to compare characteristics of 2 groups of patients, one group is recruited from a random sample of the general public while another group is from a sample with a fixed gender (male to...
26 February 2021 3,526 3 View
As random sampling means that everyone in the population have an equal chance to be chosen, can it have inclusion criteria? My research participants have been chosen based on the inclusion...
26 February 2021 6,905 10 View
I am trying to make an SEM model in AMOS for my dissertation but having some trouble with getting a good fit. I am looking for relationships between self-efficacy reported on a Likert scale and...
26 February 2021 8,642 4 View
Dear all, My research group is currently working with a 12-litre fermenter. Somehow, if we do the fermentation for more than 20 hours, the process will be more prone to contamination. Our current...
23 February 2021 1,908 2 View
When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...
21 February 2021 3,198 2 View
Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...
19 February 2021 8,351 2 View