[Automated Ab intio Modeling of Materials Property Package]
AMP2 band structure v0.97b (2016-11-05)
	- Developers: Kanghoon Yim, Kyuhuyn Lee, Hochul Song
	- Contact: amp2.mtcg@gmail.com

<Requirements>

1) Message Passing Interface (MPI)
   Portable Batch System (PBS) [optional]
2) VASP parallel run file - latest version is recommended.
3) PYTHON - 2.6.x or 2.7.x (http://www.python.org/)
4) Gnuplot (http://www.gnuplot.info/) [optional]


### How to run AMP^2 ###

1. Put structure files in [Submit] directory.
   - Supported structure file:
    (1) *.cif files from ICSD(Inorganic Crystal Structure Database, http://icsd.fiz-karlsruhe.de/)
        The filename is used as the title of data directory.
    (2) POSCAR files - Modify the filename as below format.
        Format: POSCAR_{Title}
                Ex) POSCAR_NaCl

2. Modify 'run.sh' file.
  (1) If you use PBS such as TORQUE, modify the setting for your own system.
      Otherwise, only set the NPROC = Number of processors that you will use.
  (2) Location of VASP files
      - VASRUN: location of VASP run file
       ex) VASPRUN=/home/user/vasp
      - PBE/LDA : location of pseudopotential files(POTCAR) for PBE/LDA functional, respectively
                  All files must be inside the directory as first downloaded from VASP site.
       ex) PBE=/home/user/vasp_pot/PBE52
           LDA=/home/user/vasp_pot/LDA52
  (3) Set parallel option for VASP INCAR file.
     - NPAR: band parallelization
     - KPAR: k-point parallelization
  
  (4) Calculation options (for users purposes)
     - RELAX: Setting '1' means full-structural relaxation for equilibrium structure.
              If you don't want relax the initial structure, set '0' this option.
     - BAND: If you want calculate band structure and find band gap(GGA), set '1' this option.
             Set '0' to turn off the option.
     - HSE: If you want calculate hybrid functional(HSE06) band gap, set maximum number of ionic steps.
            Set '1' for one-shot calcuation.
            Set '0' to turn off the option.
     - DIEL: If you want calculate static dielectric tensor, set '1' this option.
 	     Set '0' to turn off the option.
     - EFFM: If you want calculate effective masses, set '1' for hole, '2' for electron, '3' for both.
             Set '0' to turn off the option.

  (5) gnuplot - location of gnuplot run file [optional]

  *Default from of MPI execution command is 'mpirun -np $NPROC runfile'.
   If you use different format modify the MPICOM in main.py and main_cont.py.
   Note that '-np $NPROC' must be specified at the end of the command.

3. run 'run.sh' file.
   ex) qsub run.sh


### How to check AMP^2 simulation result ###

After the simulation is done, You can find the simulation results in the below location.
 - Done/{Title}/kptest: k-point convergence test result (KPOINTS_converged, kpoint.log)
 - Done/{Title}/cutoff: Energy cutoff test result (cutoff.log)
 - Done/{Title}/relax_XXX: Relaxed structure (CONTCAR) using funtional XXX
 - Done/{Title}/band_XXX: Band structure plots[*] ([Title].png, [Title].eps)
                          GGA Band gap (Band_gap.log)
 - Done/{Title}/HSE: HSE Band gap (Band_gap.log)
 - Done/{Title}/dielectric: Static dielectric tensor (dielectric.log)
 - Done/{Title}/effm_GGA: Effective mass tensor (effective_mass.log)

[*]Symmetric k-points in the 1st BZ are refered from below paper.
   "High-throughput electronic band structure calculations: Challenges and tools"
   W. Setyawan et al. Comp. Mater. Sci. 49, 299-312 (2010)
