The EStCoMPP Homepage
(Electronic STructure COde for Materials Properties and Processes)
Dt. Seite (noch?) nicht verfügbar
The EStCoMPP is a first-principles, self-consistent, density
functional theory based, pseudopotential program to investigate
the electronic properties, the electronic structure and atomic structure
of mainly semiconductor bulk materials, heterostructures, surfaces and
defects on surfaces.
The main emphasis is on molecular statics and molecular dynamics
applications and problems with many (> 100) atoms per unit cell.
The development of EStCoMPP is a joint effort of Stefan Blügel (Institut for Electronic Properties) and Kurt
Schroeder (Institut Theory-III).
There is now a version of the code available (developed for Cray T3E using MPI). Performance is excellent.
- History
- Features
- Method
- Loop structure
- Outline of the structure of the program
- DEC Cluster,
AIX SP,
Cray T90,
CRAY T3E
|
Compiling and Maintaining |
- Input files used
- runmod, runpar, kpoints, mdyn, control
- Examples: runmod, runpar, kpoints, sym, mdyn, control
- Keyvars, Parameter
- inichg, inoev1, inipot, insym, iobroy, iobrog, ingahe
- inpsp
Inputeditoren
- Environment Editor
- Run Par Editor
- Run Mode Editor
Tools
- newinput
-
Input-Dateien (lokal)
- Environments (maretz)
- Pseudopotentiale
- Symmetrien
- Output
- Vortragsfolien R.Berger zur Parallelisierung von CARPAR (gzipped)
|
Sources (only local users) |
Call tree
File connections
Name conventions
eigene Sourcen (lokal)
alte Sourcen
Compilierung
How to use RCS
- Algorithms used to calculate the electronic groundstate
- Forces
- Auswertung Diffusion Si
- gewünschte Animationen
- Bandstrukturberechnung
- STM-Bilder
by ArMa