[AFLOW] ************************************************** 
[AFLOW] * Stefano Curtarolo - (aflow V2948)   * 
[AFLOW] ************************************************** 
[AFLOW] Aflow automatically generated (aflow_aconvasp_aflow.cpp) 
[AFLOW] ************************************************** 
[AFLOW] ************************************************** 
[AFLOW] SYSTEM = Fe_pvRh_pv.b65
[AFLOW] ************************************************** 
[AFLOW] input file for aflow 
[AFLOW_MODE=VASP] 
[VASP] *************************************************** 
[AFLOW_MODE_ZIP=xz] 
[AFLOW_MODE_BINARY=vasp46s] 
[AFLOW] ************************************************** 
[AFLOW] ************************************************** 
#[AFLOW_MODE_MPI] 
[AFLOW_MODE_MPI_MODE]NCPUS=MAX 
[AFLOW_MODE_MPI_MODE]START="lamboot" 
[AFLOW_MODE_MPI_MODE]STOP="lamhalt" 
[AFLOW_MODE_MPI_MODE]COMMAND ="mpirun -np" 
[AFLOW_MODE_MPI_MODE]AUTOTUNE 
[AFLOW_MODE_MPI_MODE]BINARY="mpivasp46s" 
[AFLOW] ************************************************** 
[AFLOW_SYMMETRY]CALC 
#[AFLOW_SYMMETRY]SGROUP_WRITE 
#[AFLOW_SYMMETRY]SGROUP_RADIUS=7.77 
[AFLOW] ************************************************** 
#[AFLOW_NEIGHBOURS]CALC 
[AFLOW_NEIGHBOURS]RADIUS=7.7 
[AFLOW_NEIGHBOURS]DRADIUS=0.1 
[AFLOW] ************************************************** 
[AFLOW] # Phonons calculations are not implemented yet. 
#[VASP_RUN_PHONONS] 
[VASP_RUN_PHONONS]RADIUS=7 
[AFLOW] ************************************************** 
#[VASP_RUN_GENERATE] 
#[VASP_RUN_STATIC] 
[VASP_RUN_RELAX=2] 
[VASP_FORCE_OPTION]KEEPK
[VASP_FORCE_OPTION]NEGLECT_IMMISCIBLE 
[VASP_FORCE_OPTION]WAVECAR=OFF 
#[VASP_FORCE_OPTION]KPOINTS=ODD 
#[VASP_FORCE_OPTION]KPOINTS=EVEN 
#[VASP_FORCE_OPTION]KPOINTS_KSHIFT_GAMMA=ODD 
#[VASP_FORCE_OPTION]KPOINTS_KSHIFT_GAMMA=EVEN 
#[VASP_FORCE_OPTION]KPOINTS_KSCHEME=MONKHORST_PACK 
#[VASP_FORCE_OPTION]KPOINTS_KSCHEME=GAMMA 
#[VASP_FORCE_OPTION]SYM=ON 
#[VASP_FORCE_OPTION]SYM=OFF 
[VASP_FORCE_OPTION]NBANDS 
[VASP_FORCE_OPTION]SPIN=ON 
#[VASP_FORCE_OPTION]SPIN=OFF 
#[VASP_FORCE_OPTION]PREC=HIGH 
[VASP_FORCE_OPTION]PREC=MEDIUM 
#[VASP_FORCE_OPTION]PREC=LOW 
[VASP_FORCE_OPTION]RELAX 
#[VASP_FORCE_OPTION]NOTUNE 
[VASP_FORCE_OPTION]TYPE=METAL 
#[VASP_FORCE_OPTION]TYPE=INSULATOR 
#[VASP_FORCE_OPTION]TYPE=SEMICONDUCTOR 
#[VASP_FORCE_OPTION]CONVERT_UNIT_CELL_NIGGLI 
[VASP_FORCE_OPTION]CONVERT_UNIT_CELL_MINKOWSKI 
#[VASP_FORCE_OPTION]CONVERT_UNIT_CELL_INCELL 
#[VASP_FORCE_OPTION]CONVERT_UNIT_CELL_INCOMPACT 
#[VASP_FORCE_OPTION]VOLUME+=10.0 
[VASP_FORCE_OPTION]VOLUME*=1.05 
[AFLOW] ************************************************** 
[AFLOW] # Do not uncomment the AFIX unless you know what 
[AFLOW] # you are doing. 
#[VASP_FORCE_OPTION]IGNORE_ROTMAT_AFIX 
#[VASP_FORCE_OPTION]IGNORE_BRMIX_AFIX 
#[VASP_FORCE_OPTION]IGNORE_DAV_AFIX 
#[VASP_FORCE_OPTION]IGNORE_EDDDAV_AFIX 
#[VASP_FORCE_OPTION]IGNORE_ZPOTRF_AFIX 
#[VASP_FORCE_OPTION]IGNORE_EXCCOR_AFIX 
#[VASP_FORCE_OPTION]IGNORE_NATOMS_AFIX 
#[VASP_FORCE_OPTION]IGNORE_NBANDS_AFIX 
[AFLOW] ************************************************** 
[AFLOW] ************************************************** 
[VASP_INCAR_MODE_EXPLICIT]START 
SYSTEM = Fe_pvRh_pv.b65
PSTRESS=000 
#NBANDS=XX 
#IALGO=48  
[VASP_INCAR_MODE_EXPLICIT]STOP 
[AFLOW] **************************************************  
[VASP_KPOINTS_MODE_IMPLICIT] 
[VASP_KPOINTS_FILE]KSCHEME=M 
[VASP_KPOINTS_FILE]KPPRA=6000
[AFLOW] **************************************************  
[AFLOW] **************************************************  
[VASP_POSCAR_MODE_EXPLICIT]START 
Fe_pvRh_pv/b65 - b65 - (bcc,bulk) (gus library) (POSCAR)
-65.330600
  -1.0000000000000000  -1.0000000000000000   1.0000000000000000
   1.0000000000000000   0.0000000000000000   1.0000000000000000
  -1.0000000000000000   1.0000000000000000   0.0000000000000000
5 1 
Direct
  0.0000000000000000   0.0000000000000000   0.0000000000000000  Fe_pv 
  0.1666666666666667   0.3333333333333333   0.6666666666666666  Fe_pv 
  0.3333333333333333   0.6666666666666666   1.3333333333333333  Fe_pv 
  0.5000000000000000   1.0000000000000000   2.0000000000000000  Fe_pv 
  0.6666666666666666   1.3333333333333333   2.6666666666666665  Fe_pv 
  0.8333333333333334   1.6666666666666667   3.3333333333333335  Rh_pv 
[VASP_POSCAR_MODE_EXPLICIT]STOP 
[AFLOW] ************************************************** 
[VASP_POTCAR_MODE_IMPLICIT] 
[VASP_POTCAR_FILE]potpaw_PBE/Fe_pv
[VASP_POTCAR_FILE]potpaw_PBE/Rh_pv
[AFLOW] ************************************************** 
[AFLOW] Aflow automatically generated (aflow_aconvasp_aflow.cpp) 
[AFLOW] ************************************************** 
