*STATE-Senri [#w5bfce16] Simulation Tool for Atom TEchnology // Thank you for visiting us. Access Number (today/total)= &counter(today); / &counter; #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]] **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