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.
Examples †
Utilities †
To be added