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AFLOW-online

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):
LiB_MS1  R-3m #166 hR4 - PRB 73 180501(R) (2006) 
1.0
 3.058 3.058 16.06 90 90 120 166 2 
1 1
Direct
 0.0 0.0 0.085833333333 Li  M(6c)
 0.0 0.0 0.333333333333 B   B(6c)

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 
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