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- 10:22, 21 February 2024 How to calculate the energy correction for charged defects (hist | edit) [70 bytes] Shepplestone (talk | contribs) (Created page with "You read an article on how to calculate the energy of charged defects.")
- 10:32, 24 November 2023 -ftree-parallelize-loops=NPROC (hist | edit) [371 bytes] Shepplestone (talk | contribs) (Created page with "-ftree-parallelize-loops=~NPROC This is a precompilation flag for fortran that tells the compiler to make your loops parrallelize over this many processors locally. NOTE unl...")
- 10:26, 24 November 2023 How to do simple parallelise loops on single node machines - concurrent (hist | edit) [306 bytes] Shepplestone (talk | contribs) (Created page with "In fortran 2008 and onwards, we have a new command do concurrent(i:10:1) replaces do i=1,n,1 Do concurrent behaves as a normal do,. It enforces use of parralleliz...")
- 10:21, 24 November 2023 How to include different bits of code at the compilation step - (hist | edit) [1,566 bytes] Shepplestone (talk | contribs) (Created page with "When compiling code, sometimes you don't want specific bits in the code due to it being tied to either a compiler version or a computational library (probably lapack). #ifdef...")
- 10:11, 24 November 2023 Fortran quick tips and version tricks (hist | edit) [419 bytes] Shepplestone (talk | contribs) (Created page with "Here are a series of "advanced" fortran calls that are useful for programming. Where possible, we have noted the compiler version in the code so you can be sure of backward c...")
- 11:05, 15 November 2023 How to calculate the dielectric constant in VASP (hist | edit) [715 bytes] Shepplestone (talk | contribs) (Created page with "To calculate the dielectric constant in VASP, add the following to your INCAR after relaxing the structure to phonon accuracy. LEPSILON=.TRUE. LPEAD=.TRUE. IBRION=8 #LRPA...")
- 13:57, 3 November 2023 How to calculate the NEB diffusion barrier (hist | edit) [773 bytes] Shepplestone (talk | contribs) (Created page with "This is a rudimentary guide for NEB. Step 1: Generate start and end state POSCARS Step 2: Decide how many in between images you wish (X) Step 3: Copy into Directory '00' an...")
- 15:15, 27 October 2023 First principles study of layered scandium disulfide for use as Li-ion and beyond-Li-ion batteries (hist | edit) [587 bytes] Shepplestone (talk | contribs) (Created page with "The original title of this was: ScS2 - a brilliant new cathode material. But that was rejected by popular vote. However, that is what the article describes. ScS2 is pote...")
- 15:08, 13 October 2023 How to fit a potential using GULP and LAMMPS (hist | edit) [4,998 bytes] Eb531 (talk | contribs) (Created page with "Steps 1. Download and make GULP (instructions are included in a README with GULP) 2. 3.")
- 16:28, 12 October 2023 Band alignment of transition metal dichalcogenide heterostructures (hist | edit) [102 bytes] Shepplestone (talk | contribs) (Created page with "The article is available here [https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.045417|here]")
- 16:26, 12 October 2023 Computational analysis of the enhancement of photoelectrolysis using transition metal dichalcogenide heterostructures (hist | edit) [96 bytes] Shepplestone (talk | contribs) (Created page with "The article is available here [https://iopscience.iop.org/article/10.1088/1361-648X/ac7d2c|here]")
- 16:26, 12 October 2023 Phase Stability and Electronic Properties of Hybrid Organic–Inorganic Perovskite Solid Solution (CH(NH2)2)x(CH3NH3)1–xPb(BryI1–y)3 as a Function of Composition (hist | edit) [86 bytes] Shepplestone (talk | contribs) (Created page with "The article is available here [https://pubs.acs.org/doi/10.1021/acs.jpcc.2c03555|here]")
- 16:23, 12 October 2023 First principles study of layered transition metal dichalcogenides for use as electrodes in Li-ion and Mg-ion batteries (hist | edit) [111 bytes] Shepplestone (talk | contribs) (Created page with "The article is available to read here: [https://pubs.rsc.org/en/content/articlelanding/2023/TA/D3TA00940H|here]")
- 10:31, 29 September 2023 How to calculate heat flow (hist | edit) [6,374 bytes] HMclean (talk | contribs) (Created page with "How to Calculate Heat Flow Introduction In thermodynamics, heat flow refers to the transfer of thermal energy between two objects or systems due to a temperature difference. C...")
- 11:34, 22 September 2023 Git repository management (hist | edit) [19,835 bytes] Ntaylor (talk | contribs) (Created page with "This page should provide a guide that should help you to set up and use git history/version control for developing software. == Accessing the group git == The git host that...")