STATE-Senri

Simulation Tool for Atom TEchnology

Compiling STATE

To compile STATE, LAPACK and FFTW3 are required in addition to the fortran90 compiler. Note that how to compile STATE is slightly different depending on the version.

Running STATE

  • First, copy or download a set of pseudopotentials (i.e., "gncpp"). In the following, we use CO as an example and assume that the source directory is
    /home/hamada/STATE/src/STATE_5.6.1
    and pseudopotentia directory,
    /home/hamada/STATE/gncpp
    Let us assume pot_C_pbe1 and pot_O_pbe1 are the pseudopotential files for C and O, respectively. In the working directory execute
    ln -s /home/hamada/STATE/src/STATE_5.6.1/STATE
    and
    ln -s  /home/hamada/STATE/gncpp/pot_C_pbe1 fort.37
    ln -s  /home/hamada/STATE/gncpp/pot_O_pbe1 fort.38
    Set the source and pseudopotential directories according to your environment. Then execute
    mpirun -np 2 STATE < nfinp_1 > nfout_1
    where "nfinp_1" and "nfout_1" are the input and output files for CO, respectively. Here we use 2 processors, but the command change depending on the environment.

Pseudopotential

Pseudopotentials are located in "gncpp" directory. Information can be found in the header of the pseudopotential files.

  • Example: pot_Pt_pbe1 or Pt_pbe1/#vnew.data
       78  10   1   1  : natomn, ival, iloc, itpcc    
    ggapbe             : name                         
    • natomn: Atomic number
    • ival: Number of valence electrons
    • iloc: Angular momentum (+1) for the local pseudopotential
    • itpcc: Partial core correction (itpcc=1: yes、itpcc=0: no)

Examples

Utilities

To be added

トップ   編集 凍結 差分 バックアップ 添付 複製 名前変更 リロード   新規 一覧 単語検索 最終更新   ヘルプ   最終更新のRSS
Last-modified: 2020-10-17 (土) 12:43:41 (12d)