This is the so-calledself-consistent field or SCF condition, andeach line is tagged with SCF so you canfind them easily. It starts with a wel-come banner, then a summary of the parame-ters and cell that were used for the calculation.Īfter that, there is a summary of the elec-tronic energy minimisation which shows the it-erations Castep performed trying to find thegroundstate density that was consistent withthe Kohn-Sham potential. The main text output file from castep is dis-played in Materials Studio. castep file is opened au-tomatically so you can see what happened inthe calculation. You can check its status fromhere, although our crude silicon calculation isso quick you probably wont have time now.Ĭastep reports back when it is finished, andMaterials Studio copies the results of the cal-culation back. When the Castep job is running you will see itsjob ID and other details appear in the job ex-plorer window.
Materials studio gateway password#
If your Gateway is password-protected (recom-mended), youll need to enter your Gatewayusername and password (which are not neces-sarily the same as your Windows ones). Since the Gateway is actually a modified webserver it is sensible to enforce some securitymeasures. This Gateway handles Materials Stu-dios requests to run calculations and copiesthe files to and from the Castep Server. For now choose No.Ĭastep runs via a Gateway, which might beon your local computer or on a remote ma-chine. Materials Studio is telling you that your systemisnt actually the primitive unit cell, and itsoffering to convert it to the primitive cell foryou.
Materials studio gateway Pc#
If you want to run Castep on the PC youre us-ing, you just need to click Run on the Castepwindow. By default these are written toa folder in My Documents called Materi-als Studio Projects but be warned cell filesare hidden files, and you wont be able to seethem unless you tell Windows you want to viewHidden and System Files for that folder. Simply select Save Files to save the cell andparam files. If you want to run your calculations on La-gavulin (or anywhere else you have Castep avail-able) then youll want to click Files in theCastep window. Make sure the task is Energy, and selectCoarse for quality, and LDA for the XCfunctional. Well look at how tospecify these things later, but for now welljust do a very quick, rough calculation of thegroundstate energy and density of our cell. Materials Studio offers a high-level interface toCastep, with cut-off energy, k-point sampling,convergence tolerances etc. Click on the Castepicon, which is a set of three wavy lines (to rep-resent plane-waves), and select Calculation. Were now ready to run Castep to find thegroundstate charge density. The bonds are just guessesmade by Materials Studio based on the ele-ments typical bond-lengths. You can always change this ifyou dont like it. You can rotate the view by holding down theleft or right mouse button and dragging, ormove it by holding down the middle button.Use the mouse wheel, or both the left and rightbuttons simultaneously, to zoom in and out.īy default the atoms are shown as little crosseswith lines for bonds, and silicon atoms are colouredbrownish orange. Since wed already told Materials Studio whatthe symmetry of the crystal was, our single sil-icon atom is replicated at each symmetry siteand we now have a shiny new eight-atom sili-con unit cell. By default the co-ordinates arein fractionals, but you can change this on theOptions tab. Since FD3M is cubic (FCC)Materials Studio knows only a has to be set,and the angles and other lattice constants aregreyed-out.Īdd a silicon atom at the origin, by chang-ing the element from its default and click-ing Add. Now to add the lattice constant click onthe Lattice tab near the top of the BuildCrystal window. By telling Materials Studio thissymmetry it will automatically apply it to theatoms, thus generating atoms at the symmetrypoints. Silicon has the diamond structure (spacegroup FD3M). Were going to start by simulating an eightatom silicon FCC cell, so rename the file ac-cordingly. Now weve got a blank project, and we wantto define a simulation cell to perform a Castepcalculation on. Materials Studio collects all of its files intoProjects. A Beginners Guide to Materials Studio andDFT Calculations with Castep