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Manual Pseudopotentials and orbitals Examples

 

2.2 Structure of the program

 

After obtaining the package, untar it and the entire package will extract itself into a directory ABACUS.
tar -zxvf abacus.version_$num.tar.gz


Under the ABACUS directory there exist the following subdirectories,

bin/ to contain executable program;

data/ elements’ numerical orbitals, UPF type LDA/PBE pseudopotentials, also contains various structures;

documents/ documents, flow charts and user’s manual;

examples/ examples, scripts;

source/ source code and various makefiles for different machines;

tools/ numerical orbital generator;

 

The source directory further contains the following subdirectories, within which the source code of ABACUS reside:

source/src pw/

source/src lcao/

source/src ions/

source/src global/

source/src parallel/

source/src algorithms/


source/src external/src pdiag/

 

 

 

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