PAW - Aluminum

Aluminum

With the following input parameters for the atompaw code:

PAW Trial	Exc. Form	Rc (bohr)	atompaw Input File	atompaw Output File
#1	GGA	1.5	Al_input	Al_output Al_atomicdata Al_abinit Al_xml
#1	LDA	1.5	Al_input	Al_output Al_atomicdata Al_abinit Al_xml

The pwpaw code was used to make the following crystals yielding the following output properties:

Crystal (type)	Test Results	Convergence Graphs	*Sample pwpaw* Input File**	*Sample pwpaw* Output File**
Al Metal (FCC)	Al_dat (PAW #1)	Al_GGA Al_LDA	Al_input k-points_input crystal-symmetry_input Al_GGA_potentialfile Al_LDA_potentialfile	Al_output
AlN (Zincblende)	AlN_dat (PAW #1)	AlN_GGA AlN_LDA	AlN_input k-points_input crystal-symmetry_input AlN_GGA_potentialfile AlN_LDA_potentialfile	AlN_output
A2O3 (Corundum)	Al2O3_dat (PAW #1)	Al2O3_GGA Al2O3_LDA	Al2O3_input k-points_input corundum_pos crystal-symmetry_input Al2O3_GGA_potentialfile Al2O3_LDA_potentialfile	Al2O3_output
Crystal 4	-	-	-	-

This page last modified on April 4, 2007 by Nick Dellaripa

Please send questions or comments to Nick Dellaripa at dellnw3@wfu.edu or N.A.W. Holzwarth at natalie@wfu.edu