[AFLOW] **************************************************
[AFLOW] * Gus Hart, Stefano Curtarolo - (aflow V>2852)   *
[AFLOW] **************************************************
[AFLOW] **************************************************
[AFLOW] ************************************************** 
[AFLOW] SYSTEM = Fe_pvY_sv.137
[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
[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_NBANDS_AFIX
[AFLOW] ************************************************** 
[VASP_INCAR_MODE_EXPLICIT]START
SYSTEM = Fe_pvY_sv.137
PSTRESS=000
[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_pvY_sv.137
-150.444
 -0.5000000000000000     0.866025400    -1.632993200
  0.5000000000000000     0.866025400    -1.632993200
  0.0000000000000000    -3.464101600     1.632993200
2 4
Direct
0.1111111111111111 0.1111111111111111 0.7222222222222222 Fe_pv+5
0.6666666666666666 0.6666666666666666 0.3333333333333333 Fe_pv+5
0.0000000000000000 0.0000000000000000 0.0000000000000000 Y_sv+5
0.3333333333333333 0.3333333333333333 0.6666666666666666 Y_sv+5
0.4444444444444444 0.4444444444444444 0.3888888888888888 Y_sv+5
0.7777777777777777 0.7777777777777777 0.0555555555555555 Y_sv+5
[VASP_POSCAR_MODE_EXPLICIT]STOP
[AFLOW] **************************************************
[VASP_POTCAR_MODE_IMPLICIT]
[VASP_POTCAR_FILE]potpaw_PBE/Fe_pv
[VASP_POTCAR_FILE]potpaw_PBE/Y_sv
[AFLOW] **************************************************
