5/7/2021 0 Comments Castep Software Free Download
View How can I calculate charge density difference using CASTEP Question 3 answers Asked 30th Sep, 2016 Zhang Jie I tried to calculate and visualize the charge density difference in the CASTEP module of the MS,But after the calculation ended normally,when I used CASTEP Analysis,the import option is grayed out and the button can not be clicked.Moazzem Hossain Bangladesh Council of Scientific Industrial Research Is it possible to calculate density of a material using CASTEP calculation In some literature I found, in calculating Debye temperature density is needed.
CASTEP Share Facebook Twitter LinkedIn Reddit Get help with your research Join ResearchGate to ask questions, get input, and advance your work. Castep Software Free Log InJoin for free Log in Most recent answer 2nd Jul, 2018 Ali Benghia Universit Amar Telidji Laghouat Help CASTEP Aide mmoire sur lutilisation du Code cast ep (1).ppt 6.80 MB Cite All Answers (4) 7th May, 2018 Ihosvany Camps Federal University of Alfenas Hi, I think that if you divide the mass of the cell (as the sum of the mass of all atoms inside it) used in calculation by the the cell volume. For the Debye temperature, as it depends on the elastic properties, you have to calculate them with your favorite ab initio program. Here is a link were they calculate for cubic crystals: sbfisica.org.brbjpdownloadv03v03a03.pdf Cite 1 Recommendation 13th May, 2018 Mohammed M. Obeid University of Babylon please follow the steps in the figure below. Cite Can you help by adding an answer Answer Add your answer Similar questions and discussions Can you help me. Where I download the Material Studio 8.0 Please Discussion 15 replies Asked 31st Dec, 2018 Faizan Muhammad Article Molecular Dynamics Study of Crystalline Swelling of Montmori. View How Can I Construct AFM and FM magnetic ordering in CASTEP code implemented in materials studio software Question 8 answers Asked 1st Apr, 2018 Mohammed M. Obeid Dear Respected Members, I did many tests to construct antiferromagnetic (AFM) ordering, which seems so hard to achieve. I build supercell of 2x2x1 containing 32 atoms of Mg16O16, and then replace two of Mg atoms by Cu atoms to get 12 Cu doped MgO (Mg14Cu2O16). My goal is to get the energy deference between the two configurations EEAFMEFM from CASTEP code. Please check out the attached figures that I did and links to interpret the results using CASTEP code in materials studio. Please I need your experience and your valuable comments that will really put me on the right track. I follow is Ferromagnetism in Cu-doped MgO: Density-functional calculations DOI 10.1016j.ssc.2014.06.002. Please suggest good literature on interaction between point defects and dislocations. ![]() View How I can calculate the spin orbit coupling of a magnetic material by DFT based calculations Question 3 answers Asked 27th Dec, 2020 Md. Atikur Rahman I want to calculate the spin orbit coupling of a magnetic material by DFT based calculations, but I have no idea about this calculation. View How can I do the Magnetic calculations using CASTEP code as ferromagnetic system, anti-ferromagnetic system Question 5 answers Asked 2nd Feb, 2020 Abdelhamid Khelefhoum with a CASTEP View How to include spin orbit interaction in CASTEP Question 3 answers Asked 11th May, 2019 Rinku Majumder I am doing a project which has three atoms and all of them are greater than mass number 50. As I know for atoms greater than mass number 50 must included spin orbit interaction. Is this inclusion done by default when the computation is performed in CASTEP code Is this essential to check spin polarization box to include spin orbit coupling Thanks in advance. View How to Change Pressure and Temperature In CASTEP Question 5 answers Asked 16th May, 2019 Attia Batool Seniors please guide me how can I change the pressure or temperature in castep. I want to calculate the band gap by changing of pressure (temperature). View How to plot differential charge density in vesta software Question 14 answers Asked 25th Feb, 2018 Sarita Ahlawat I am able to plot charge density in vesta in some particular plane, but when I tried to plot differencial charge density using same method nothing is coming on screen.
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