Can anyone here explain how to export my data from Thermo-Calc?

I am calculating force sets on finite displacements generated by phonopy. My structure is TlNbO3 and phonopy generates 3 displacement poscars. When I used a 2x2x2 supercell and calculated the force sets there were no issues or errors. However, the phonon dispersions were no good and so I increased the size of the supercell to 3x3x3. When I went to calculate the force sets in vasp 2 of the 3 calculations gave me an error while 1 ran just fine.

The error reads: " BRMIX: very serious problems the old and the new charge density differ". The error appears about 10 DAV steps in for one run and about 5 DAV steps in for the other.

The incar I used for the 2x2x2 and what I started with for the 3x3x3 has the following:

PREC = Accurate

ENCUT = 600.0

EDIFF = 1e-8

IBRION = -1

NELMIN = 6

ISMEAR = 0

SIGMA = 0.01

LREAL = FALSE

LWAVE = FALSE

LCHARG = FALSE

Again, this worked just fine for 2x2x2 and for 1 of the displacements for the 3x3x3 supercell. To try and solve the error I searched online and was suggested to include ADDGRID = TRUE and ISYM = 0 in the incar. I tried this and still received the error. I optimized the structe with a 12x12x12 kmesh and am using a 4x4x4 kmesh for the calculation of the force sets on the finite displacements with a 3x3x3 supercell. Any suggestions on how to fix this issue would be appreciated. I can include more information if needed. Thanks.

Hi all researchers

We know that the some visual softwares are able to calculate frenkel pair defect. In these software we must load dump-files. If we have many dump-files to analyze, we will have a terrible problem. So,is there any free code to do this sort of thing? recently, I have encounter with voro/atom in lammps. I think this package can calculate the frenkel pair. Does anybody have some example to do this?

Best regards

Trying to estimate the DBTT temperature for A572 & RHA steel based on alloying composition.

Hi everyone and senior researchers,

I am currently on experimenting the shrinkage of SCM (Supplementary Cementitious Materials) Infused concrete.

I made 6 specimens with same specimen size in 1 mixing to make sure that the specimen have similar mechanical properties.

After mixing, i let them hardened in the mold for a day

And the next day, demoulded and started measuring the initial shrinkage of specimens

Then, after measuring, 3 of the specimens were put into room with higher temperature and another 3 into the room with standard condition 25 degree C.

Then keep measuring.

However, as the day increases, the shrinkage rate of the specimens in higher degree temperature room show higher than that of specimen in standard condition, until the shrinkage rate starts stablizing and both the shrinkage from two different rooms meet at some point around 60 days.

So while doing this calculation, i had also considered the effect of the coefficient of thermal expansion of concrete and subtracted that expansion due to the thermal expansion.

So What i am wondering is although I had same mix design in one batching with same properties just with different temperature, which i had make up for by adding the thermal expansion of concrete, why is the two shrinkage rate still difference . What parameters am i missing while considering ? Please kindly answer my questions if anyone thinks i am missing something

How long (approximately) would it take to learn DFT calculations from scratch so as to be able to obtain the first reasonable results? The aim would be to design materials with intended properties (for example, topological materials or thermoelectrics).

The starting point would be basic knowledge of quantum mechanics from a master's studies in chemistry and the basic skills in programming using c++ language.

Dear Professors and Researchers,

I am seeking expertise in creating a thermal equilibrium phase diagram, specifically an "isopleth", for a particular alloy. I am interested in using any available program that adheres to the CALPHAD approach.

If any of you possess experience or expertise with CALPHAD-based tools, or can recommend reliable software for this endeavor, I would be deeply appreciative. Furthermore, if you are amenable to direct collaboration or can provide mentorship in this domain, such support would significantly enhance the depth and rigor of my research.

With utmost respect,

Al-Mousawi

If molar fraction, atomic radius and electro negativity values are known then how to calculate mixing enthalpy?

I want to build an CCT diagram for low-alloy steel, where I need to take into account the holding time.