*STATE-Senri [#w5bfce16]
Simulation Tool for Atom TEchnology
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#contents
**Compiling STATE [#ua91ef8a]
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>計算コードの使い方/STATE/コンパイル/5.6.3_en]]
-[[5.6.5>計算コードの使い方/STATE/コンパイル/5.6.5_en]]
-[[5.6.5>計算コードの使い方/STATE/コンパイル/5.6.6_en]] (latest)
**Running STATE [#vda66d8c]
- 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 [#q189f5fd]
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 [#m6ef828f]
- [[STATE example>計算コードの使い方/STATE_example_en]]
**Utilities [#pf637d13]
To be added