第一原理分子動力学プログラム STATE Senri Wiki

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.

• 5.6.3
• 5.6.5
• 5.6.5 (latest)

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 †

• STATE example

Utilities †

To be added