General Info
aflow/aconvasp Version
aflow Help
aconvasp Help
apennsy Help
Output Type
VASP Output
New Quantum Espresso Output
Structure File Manipulation
Normal Primitive (fast)
Standard Primitive (slow)
[DOI: 10.1016/j.commatsci.2010.05.010]
Standard Conventional (slow)
[DOI: 10.1016/j.commatsci.2010.05.010]
Minkowski lattice reduction
Niggli Standardized form
WYCKOFF-CAR/ABCCAR to POSCAR (read aconvasp.pdf for definition of wyckcar/abccar)
POSCAR to ABCCAR
Bring atoms in the cell
Cartesian coordinates
Fractional coordinates
Data (a,b,c,alpha,beta,gamma)
Extended Data (a,b,c,alpha,beta,gamma lattices, point group)
Symmetry
Lattice Type of the crystal
Lattice Type of the lattice
Pearson symbol
Space Group (PLATON)
Space Group (FINDSYM)
FINDSYM output
Point Group Lattice Matrices
Point Group Crystal Matrices
Factor Group Crystal Matrices and Translations
Identical atoms
Sites Symmetries
Kpath in the reciprocal space for band structure calculations
[DOI: 10.1016/j.commatsci.2010.05.010]
(with respect to the reciprocal vectors generated from the standard primitive lattice vectors).
Interstitial Positions (online up to 8 atoms/cell)
[DOI: 10.1103/PhysRevB.79.134203]
Partial Occupation tools
New Lattice-compatible Hermite normal form (
HNF ) supercells up to
. If a negative number
n is given, all the supercells with HNF from
2 to
-n will be generated. The online version supports -10 ≤
n ≤ 10.
New Generate HNF size to get the concentration spread of partial occupation within the
tolerance
from
the input
PARTCAR .
Library Data
List of prototypes of AFLOW
Generate AFLOW prototype:
(e.g., enter number between 1-661)
Search prototypes of AFLOW:
Search by space group (e.g., #225), Pearson symbol (e.g., oP4), chemical prototype (e.g., Al3Ti)
Enter the
prototype and
species (in
alphabetic order) :
and
Generate AFLOW prototype with species
Generate AFLOW.IN input file for prototype with species
Numerical Functions
Compute KPOINTS with KPPRA= (>1)
Computer KPOINTS with dK=(<1.0)
Miller Index Functions
Enter the Miller indices
h: k: l:
Input values may be
integer, fraction (e.g., 2/3), or decimal (e.g., 0.75)
Distance between Miller planes. POSCAR should be in conventional form.
NEWS
Acknowledgements We want to thank
SWT Technology for donating the new materials.duke.edu server which hosts the aflowlib.org database and the
aconvasp-online engine. With more cores (24) and memory (64GB) we can finally increase the size and number of concurrent online jobs. The queries are also faster.
Mailing List We are always in the process of updating this page with more options and features. If you use it regularly, please register by sending us an
email , so we can add you to the "aconvasp-news" list. We have hundreds of users per day converting and flipping poscars!
Input POSCAR here:
Input PARTCAR here:
(Up to 50 atom cells are supported)
Example of WYCKOFF-CAR (cut/paste it, then "wyckoff to poscar", then convert to standard primitive for the RHL cell, or standard conventional for the HEX cell):
Example of PARTCAR
PARTCAR of Ag8.8Cd4Zr3.2
-191.600 0.02 // POSCAR scale and tolerance if tolerance <0
5.76 5.76 5.76 90 90 90 // usual a1,a2,a2 or ABCCAR or WYCKCAR definitions
8*1+1*0.7333 4*1 1*0.266+3*1 // needs keywords * and + to determine the species and the occupations
Direct Partial // you need to specify Partial, the "P" is mandatory
0.25 0.25 0.25 Ag
0.75 0.75 0.25 Ag
0.75 0.25 0.75 Ag
0.25 0.75 0.75 Ag
0.25 0.25 0.75 Ag
0.75 0.75 0.75 Ag
0.25 0.75 0.25 Ag
0.75 0.25 0.25 Ag
0.50 0.50 0.50 Ag
0.00 0.00 0.00 Cd
0.00 0.50 0.50 Cd
0.50 0.00 0.50 Cd
0.50 0.50 0.00 Cd
0.50 0.50 0.50 Zr
0.50 0.00 0.00 Zr
0.00 0.50 0.00 Zr
0.00 0.00 0.50 Zr
