How is the computational cost of GGA+U calculation?

04 May 2016 4,692 3 View

How to do LDA+U calculation fof Ge and Sn in VASP?

I wonder how is the input parameter in INCAR file in order to do LDA+U calculation that results appropriate band structure for Ge and Sn

09 October 2015 7,745 0 View

Why can the energy gap at gamma point of Germanium be reduced faster than its L point gap under tensile strain?

Based on some papers, Germanium can be converted to direct gap by applying tensile, it is because Gamma conduction energy can be lowered faster than its L conduction energy. Why gamma energy can...

08 September 2015 3,642 3 View

Binary Logistic Generalized Linear Mixed model in SPSS. Is it doable?

I want to analyses the proportion of swimming sperm of three species of fish in two salinities. To analyse the proportion of swimming sperm in a Generalized Linear Model, I would use a Binary...

03 March 2021 2,297 3 View

How two melting peaks in DSC of polypropylene can be merged into one crystallization peak?

The figure shows DSC cooling (blue) and 2nd heating (green) curves (step: 10 K/min) for a commercial sample supplied as Atactic Polypropylene (APP). The heating curve illustrates two major...

03 March 2021 5,857 3 View

What analysis to choose with a large neste dataset and clearly skewed or kurtotic distributions?

Hello! I have a dataset of n=3000 nested within 8 countries with approximately 200 or 400 responses in each country. I originally planned to perform multilevel modelling with 4 dependent variables...

02 March 2021 6,865 1 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

How can we simulate an hyperelastic-viscoelastic behavor with Ansys APDL?

I am working on modeling and simulation of biomecanical material behaviour, I have succeded on simulating skin using anisotropic hyperelastic material, on APDL and in our lab's finite element...

28 February 2021 552 3 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

How to replicate the well conditions of a crystal hit with 20%(w/v) isopropanol?

I had a crystal hit in a well with 0.1M HEPEs pH 7.5, 10%(w/v) PEG 4000, and 20%(w/v) isopropanol. Why is isopropanol in w/v here if it's just solvent? How do I recreate this well condition?

25 February 2021 9,761 1 View

Which books and review articles describe well the current state of deep reinforcement learning for the optimal control of physical processes?

I am going to treat in a lecture the application of deep reinforcement learning for the optimal control of physical processes. Therefore, I am looking for the best references. Besides the classics...

16 February 2021 1,006 6 View

Is there a way to tell based on appearance which protein crystal should diffract the best?

I have had unheard of success with protein crystallography lately from a super successful protein expression and purification batch. I have attained a lately reproducible vast amount of crystals...

09 February 2021 5,155 5 View

Electron density difference maps(Fo-Fc): what is the meaning of negative densities (red blobs)?

Dear community, As far as I understand, negative density features point at stuff that is in the model, but not supported by experimental data. However, in many cases (e.g. attached image), when...

06 February 2021 2,847 2 View