Optical properties by quantum espresso?

02 March 2015 6,122 1 View

How can I solve this Quantum Espresso Error?

When I started to run the Quantum espresso Software, It says this error MPI_ABORT was invoked on rank 6 in communicator MPI_COMM_WORLD with errorcode 0. NOTE: invoking MPI_ABORT causes Open MPI...

01 February 2015 5,337 7 View

Can I get atomic position of CH3NH3PbI3 in angstrom?

For calculating ground state energy of CH3NH3PbI3 by using Quantum espresso.

01 February 2015 3,312 5 View

Can any one help me with a Quantum Espresso Error?

I am trying to run Quantum Espresso software. But it says " /home/tikaram/espresso-5.0.2/PW/examples/example01 : starting This example shows how to use pw.x to calculate the total energy and the...

31 December 2014 8,757 7 View

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Irradiation data for JAPAN?

Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...

03 March 2021 961 3 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

How to calculate Ligand-active site distance in a ligand-protein complex from MD simulation?

I have run a MD simulation of a ligand-protein complex in GROMACS using CHARMM forcefield. Reviewer has asked me to calculate Ligand-activesite distance and binding free energy of ligand with...

27 February 2021 4,703 1 View

Why do the air flow results vary totally when adding scalar in CFD ?

Dear All, We are using Autodesk cfd to calculate the air flow in a single sided naturally ventilated room, where air flow depends only on buoyancy due to temperature difference between inside and...

25 February 2021 9,602 4 View

How to model Supercritical water gasification (SCWG) process in Homer software?

Hi everyone How to model Supercritical water gasification (SCWG) process in Homer software?

25 February 2021 4,075 1 View

Steps to calculate activation energy by coats & redfern method?

I'm a chemistry student and I'm researching the kinetic degradation of mixed plastic waste. I'm having trouble calculating the activation energy by the coats & Redfern method. The data that...

24 February 2021 974 1 View

Is it possible to define biogas as a fuel in the reformer process(scwg) in Homer software?

Hi every one Is it possible to define biogas as a fuel in the reformer process(scwg) in Homer software? Biogas fuel is not available in the options thanks

23 February 2021 6,518 3 View

Are there any candidates for an Einstein's bare cosmological constant?

It is commonly accepted that General Relativity has its own 'bare' cosmological constant that contributes together with the cosmological constant resulting from vacuum energy density for an...

23 February 2021 5,448 8 View