vasp_defect 実行例

help出力 vasp_defect.py --help

Warning in tkprogvars.py: Environment variable tkProg_Root is not given
   tkProg_Root is speculated from the script path [D:\git\sphinx\tkProg\source\VASP\vasp_defect.py]

time at startup: 26/03/27 06:51:05

Read app configuration from [D:\git\sphinx\tkProg\source\VASP\vasp_defect.cfg]

Open logfile [D:\git\sphinx\tkProg\source\VASP\input-defect-out.txt]
time at startup: 26/03/27 06:51:05
time at end: 26/03/27 06:51:05
Elapsed time from startup to end:  0.0007566 sec

Error: Invalid mode [--help]


Usage: Variables in () are optional
  Input files: INCAR, POSCAR, POTCAR, OUTCAR, DOSCAR, EIGENVAL of perfect crystal model
               Excel (.xlsx) file of defect formation energies
 python vasp_defect.py mode (other args)
   NOTE: If T(electron) <= T(defect) defect densities are frozen at T(defect)
         If T(electron) >  T(defect) defect densities are calculated at T(electron)
 (i) python vasp_defect.py EF [min|all] dH_path CAR_path CAR_path(defect) iPoint T(electron) T(defect) EF(defect) EFmin EFmax nEF
     ex: python vasp_defect.py EF min input.xlsx . None 0 300 300 eq None None 101
     ex: python vasp_defect.py EF all input.xlsx . None 0 300 300 eq None None 101
 (ii) python vasp_defect.py T dH_path, CAR_path iPoint T(defect) Tmin Tmax nT
     ex: python vasp_defect.py T input.xlsx . None 0 300 eq 300 600 11

Press ENTER to terminate>>


D:\git\sphinx\tkProg\source\VASP\vasp_defect.py:1732: SyntaxWarning: invalid escape sequence '\D'
  axdH.set_xlabel("$\Delta$$H$ (eV)")
D:\git\sphinx\tkProg\source\VASP\vasp_defect.py:2168: SyntaxWarning: invalid escape sequence '\D'
  axdQ.plot(xEF_dQp, ylogdQp, label = 'log$_{10}$|$\Delta$$Q$| (dQ >= 0)', picker = True, marker = 'o', markersize = 2.0, markeredgecolor = 'blue', markerfacecolor = 'blue')
D:\git\sphinx\tkProg\source\VASP\vasp_defect.py:2169: SyntaxWarning: invalid escape sequence '\D'
  axdQ.plot(xEF_dQm, ylogdQm, label = 'log$_{10}$|$\Delta$$Q$| (dQ < 0)',  picker = True, marker = 'o', markersize = 2.0, markeredgecolor = 'red', markerfacecolor = 'red')
D:\git\sphinx\tkProg\source\VASP\vasp_defect.py:2177: SyntaxWarning: invalid escape sequence '\D'
  axdQ.set_ylabel("log$_{10}$ |$\Delta$$Q$ / $e$|")
D:\git\sphinx\tkProg\source\VASP\vasp_defect.py:2252: SyntaxWarning: invalid escape sequence '\D'
  axdH.set_ylabel("$\Delta$$H$ (eV)")

生成されたデータファイル

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生成された画像一覧

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