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• ICME 2015
  |2/20 || 14 || Running DFT Example || Lecture Notes 14|| Bill Shelton || |3/3 || || Running VASP Examples || CAVS Classroom (2-4 pm) || Shane Brauer ||
  7 KB (808 words) - 20:25, 22 April 2015
• ICME 2015 HW1
  =Part 1 - DFT Calculations= ...se, use [[Code: VASP|Vienna Ab initio Software Package (VASP)]] to run DFT calculations.
  7 KB (1,039 words) - 23:51, 27 March 2015
• Code: VASP
  | Vienna Ab-Initio Simulation Package (VASP) | VASP Group at University of Vienna (Austria)
  9 KB (1,281 words) - 19:15, 8 April 2017
• VASP interactive
  ..., basically you execute ''swsetup vasp'' and then ''vasp''. After starting VASP, you will get a output similar to the following: vasp.4.6.36 17Feb09 complex
  3 KB (485 words) - 22:25, 16 April 2015
• VASP in batch mode
  [[Code: VASP| < Back to VASP]] * VASP executable code. One may be purchased from the [http://www.vasp.at/ VASP website].
  2 KB (260 words) - 14:31, 27 November 2013
• Al P1-DFT
  The necessary tools to perform the basic calculations to investigate the ground state fcc lattice parameter for Al, the cohesive ...nges. At the end of this page a script file is provided in order to run '''VASP''' for several lattice parameters. Also a binary file that can produce the
  5 KB (545 words) - 18:17, 8 April 2017
• Al P2-DFT
  The necessary tools to perform the basic calculations to investigate the vacancy formation energy is shown in this page. ... be converged. As a matter of fact one needs to realize that typically DFT calculations are performed within the periodic boundary condition (PBC) such that the si
  13 KB (867 words) - 20:49, 30 May 2013
• Al P3-DFT
  The necessary tools to perform the basic calculations to investigate the interstital formation energy is shown in this page. ...ably in the center of the simulation box. Similar to the vacancy formation calculations, this interstitial defect formation energy also needs a large supercell in
  13 KB (792 words) - 14:17, 30 October 2012
• Al P6-DFT
  ...tacking-fault energies in highly strained metallic environments: Ab initio calculations, PHYSICAL REVIEW B 76, 054124 (2007) </ref>] ]] Create a directory to run [[Code: VASP|VASP]] from and save this [[FCC (111) Surface Generation Script|python script]]
  3 KB (425 words) - 23:50, 27 March 2015
• GSFE-ICME
  ...e: VASP|VASP]] inputs (KPOINTS, POTCAR, INCAR) as well as the [[Code: VASP|VASP]] executable. =Running the Calculations=
  965 B (133 words) - 23:49, 27 March 2015
• Structure of AlSb(001) and GaSb(001) surfaces under extreme Sb-rich conditions
  industry. For example, III-V heterostructure quantum We have performed ab initio calculations on the surface
  6 KB (874 words) - 18:25, 23 June 2011
• Modified embedded-atom method interatomic potentials for the Mg-Al alloy system
  ...We found that the MEAM potentials give a better overall agreement with DFT calculations and experiments when compared against the previously published MEAM potenti example, is increasing in the automotive industry1–3 due to
  7 KB (1,066 words) - 14:11, 4 August 2014
• Structure of the hydrogen double vacancy on Pd(111)
  The results of our calculations for the low-energy eigenstates from first-principles density-functional theory calculations.
  5 KB (830 words) - 18:27, 23 June 2011
• ICME-QM
  ...al Theory (DFT) calculations. VASP software package will be used to do DFT calculations. To run a DFT calculation in VASP four input files are required.
  10 KB (1,478 words) - 22:45, 18 June 2013
• ICME-QM1
  ...tacking-fault energies in highly strained metallic environments: Ab initio calculations, PHYSICAL REVIEW B 76, 054124 (2007) </ref>] ]] ...directory. After that make follow the directions to submit job to cluster. Example files are given below.
  9 KB (1,419 words) - 21:56, 30 May 2013
• ICME-QM2
  ... extrinsic stacking fault energies of fcc (111) surface using [[Code:_VASP|VASP ]]. ...sic stacking fault.<ref>M. Muzyk, Z. Pakiela, K.J. Kurzydlowski, Ab initio calculations of the generalized stacking fault energy in aluminium alloys, Scripta Mater
  8 KB (1,375 words) - 21:57, 30 May 2013
• Calculation of elastic constants
  ...cessary to calculate the elastic constants of fcc crystal structures using VASP density functional theory package. ...(relaxed/unrelaxed), percentage strain and the number of steps to include. VASP will be executed with in the script, therefore the following string in the
  10 KB (1,568 words) - 18:21, 14 March 2016
• Homework 1 (Team 2)
  ...can only be found at the electron scale. The following paper documents the calculations at the atomic level which will be passed up via “bridging” to the next ...tp://rcc.its.psu.edu/resources/software/vasp4/cite.shtml GGA-PW91]) in all calculations. The two main sources used for aid in the project were Mississippi State Un
  2 KB (345 words) - 19:00, 26 November 2012
• DFT Assignment
  ...here were at least 5 layers of atoms in the direction of the vacuum. Other VASP inputs included the POTCAR file, which is provided for aluminum, and the KP ===Calculations===
  15 KB (2,470 words) - 12:46, 20 April 2019
• ICME 2013
  |9/20 || 14 || Running DFT Example || Lecture Notes 14|| W.B. Lawrimore II || |9/25 || 16 || VASP Theory || Lecture Notes 16; Book Chapter 6 || W.B. Lawrimore II ||
  5 KB (552 words) - 00:12, 11 December 2013