Check Results

最終更新日：2026年10月16日

Move to data directory. There should be a few more files.

$ cd data
$ ls
cryspy_rslt  cryspy_rslt_energy_asc  init_POSCARS  opt_POSCARS  pkl_data/
  • cryspy_rslt: Result file.
  • cryspy_rslt_energy_asc: Result file sorted in energy ascending order.
  • init_POSCARS: Initial struture file in POSCAR format.
  • opt_POSCARS: Optimized structure file in POSCAR format.
  • pkl_data/: Directory to save pickled data.

The results are written to text files, cryspy_rslt and cryspy_rslt_energy_asc (and also saved in pickle data in pkl_data directory).

v1.5.0以降は，[option]セクションのrslt_outでcryspy_rsltとcryspy_rslt_energy_ascの出力タイミングを変更できる．デフォルトはalways．詳細は入力ファイル > [option] Sectionを参照．

Each result appends to cryspy_rslt file in the order in which one finished earlier.

cat cryspy_rslt
   Spg_num Spg_sym  Spg_num_opt Spg_sym_opt  E_eV_atom  Magmom      Opt
0      139  I4/mmm          139      I4/mmm  -3.000850     NaN     done
1       98  I4_122           12        C2/m  -3.978441     NaN  not_yet
2       16    P222           16        P222  -3.348616     NaN  not_yet
3       36  Cmc2_1           36      Cmc2_1  -3.520306     NaN  not_yet
4       36  Cmc2_1            4        P2_1  -3.304168     NaN  not_yet
情報

Not ID order in cryspy_rslt

In cryspy_rslt_energy_asc file, the results are sorted in energy ascending order.

cat cryspy_rslt_energy_asc
   Spg_num Spg_sym  Spg_num_opt Spg_sym_opt  E_eV_atom  Magmom      Opt
1       98  I4_122           12        C2/m  -3.978441     NaN  not_yet
3       36  Cmc2_1           36      Cmc2_1  -3.520306     NaN  not_yet
2       16    P222           16        P222  -3.348616     NaN  not_yet
4       36  Cmc2_1            4        P2_1  -3.304168     NaN  not_yet
0      139  I4/mmm          139      I4/mmm  -3.000850     NaN     done

Spg_num and Spg_sym show space group information on initial structures. Spg_num_opt and Spg_sym_opt are those of optimized structures. The last column Opt indicates whether or not optimization reached required accuracy.