vasp-poscar

There are 0 repository under vasp-poscar topic.

• Ramprasad-Group / PSP

  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.

  polymerstructure-predictioninitial-geometriessmiles-stringslammps-inputvasp-poscarautonomous-model-generatoramorphous-modelcrystal-modelinfinite-polymer-chainloop-oligomeroligomer
  Language:Jupyter Notebook 24

• kirkster96 / atomic-nearest-neighbors

  This repository is for a simple C++ console application that can read POSCAR files and print atomic distances between one atom and a selection of other atoms.

  solid-state-physicssolid-state-chemistrycrystallographyxray-crystallographyvasp-poscarvasp
  Language:C++ 4
• HIVE4-tools

  DannyVanpoucke / HIVE4-tools

  Post-processing tool-set for ab-intio calculations using VASP.

  materials-sciencematerial-designvaspvasp-calculationsvasp-processingvasp-poscarvasp-filesdensity-functional-theorynuclear-magnetic-resonancenmr-spectroscopyscientificab-intiocalculationshive-toolboxfortranscientific-computingscientific-software
  3

• allenerocha / PWSCFOutputToPOSCAR

  Python script (command line executable) to take Quantum ESPRESSO pw.x vc-relax output (example: Si.Fd-3m.vc-relax.out) and generate VASP POSCAR file named [element].[symmetry group].POSCAR.VASP in file format below, converting vc-relax output alat from Bohr to Angstrom (multiply by 0.529177)

  vasp-poscarquantum-espresso-pwposcar
  Language:Python 1

• FachengG / XYZ_to_POSCAR

  Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.

  vaspvasp-processingvasp-poscarxyzxyz-filesvasp-files
  Language:Python 0