1 / 11

Tutorial for cubic close-packed solid-solution tool

Tutorial for cubic close-packed solid-solution tool. Select an engine. Select. Depress. The ccp solid-solution form. Beware! This might require months of computing time…. Vegard’s law will be assumed for individual jobs. Select. Last chance to select the engine.

nita
Download Presentation

Tutorial for cubic close-packed solid-solution tool

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Tutorial for cubic close-packed solid-solution tool

  2. Select an engine Select Depress

  3. The ccp solid-solution form Beware! This might require months of computing time… Vegard’s law will be assumed for individual jobs Select Last chance to select the engine

  4. Only one form for a typical job to fill out Default title This will be a long computation anyway. Weigh carefully this item! Jobs will be here

  5. Just the creation of 108 jobs will take a good 3 minutes on a fast machine

  6. The VASP submission form indicated directory 0087 Double-click to open directory

  7. Directories are numbered 000 to 108 Double-click on e.g. directory 099 Directories 002, 005, 103 and 106 are missing.

  8. It is a regular quantum job directory

  9. It is about Pt9Ir99 alloy

  10. To run the job, bring directory 099 to the execution machine and double-click on RunJob.bat To extract the results, bring directory 099 back to the modeling machine and double-click on PostProc.bat. The essential optimization results will then be found in JobReport.

  11. End of ccp solid solution Tutorial

More Related