Is there any way to get enthalpy directly (i.e. without any manual calculation) from a VASP MD run?

I am doing a molecular dynamics simulation run in VASP 5.4. I need to get enthalpy of the system. I just want to get it directly from any of the output files from the VASP run, and not perform...

05 June 2018 6,050 1 View

What are the current problems in which fewest switch surface hopping method is being applied?

Tully's fewest switch surface hopping method is a semiclassical method to study electronic transitions. This theory is still relevant and can be used to study different problems. Please let me...

08 September 2015 5,447 0 View

What are the most efficient methods to study electronic transitions semiclassically?

08 September 2015 8,096 3 View

How to know the symmetry of a frequency mode of a molecule in Gaussian .log file?

I have a molecule which gets optimised in D3h symmetry. I have also done the frequency calculation of that molecule. However, the symmetry of the frequency modes do not get printed and shows a ?...

01 January 1970 584 6 View

How can I write the input file for EOM-CCSD calculation in Molpro?

I want to plot the adiabatic potential energy surfaces (ground and excited states) of a polyatomic molecule. For this, I want to do EOM-CCSD in Molpro. However, I can't do it. Please help.

01 January 1970 3,283 1 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

Looking for Materials with high thermal expansion coefficient and high temperature resistance?

03 March 2021 8,272 1 View

Can we classify HV and LV lines based on line length?

I have dataset which shows the length of power lines. I need to classify the lines based on the line length. Is there a rule to classify the High voltage (HV) and low voltage (LV) lines based on...

03 March 2021 4,116 4 View

Does the pressure(-600 mmHg) affects pH?

When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...

03 March 2021 4,892 5 View

Why can't make aluminum nitride film successfully by use sputter?

We use reactive sputtering process to make aluminum nitride film, and want to make c-axis aluminum nitride film on a silicon substrate, but the crystal orientation cannot be seen with...

03 March 2021 7,975 3 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View