[AFLOW] ************************************************************************************************************************** 
[AFLOW]                                                                               
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[AFLOW]                    .888.       888 `` `888                                    
[AFLOW]                   .8'888.     o888oo   888   .ooooo.  oooo oooo    ooo        
[AFLOW]                  .8' `888.     888     888  d88' `88b  `88. `88.  .8'         
[AFLOW]                 .88ooo8888.    888     888  888   888   `88..]88..8'          
[AFLOW]                .8'     `888.   888     888  888   888    `888'`888'           
[AFLOW]               o88o     o8888o o888o   o888o `Y8bod8P'     `8'  `8'  .in       
[AFLOW]                                                                               
[AFLOW] ************************************************************************************************************************** 
[AFLOW] * Stefano Curtarolo - (aflow V30154) 
[AFLOW] * Dane Morgan - Wahyu Setyawan - Gus Hart - Michal Jahnatek - Shidong Wang - Ohad Levy 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] Aflow automatically generated (aflow_avasp.cpp) 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] ************************************************************************************************************************** 
[AFLOW]SYSTEM=Bi_dCr_pv.73
[AFLOW] ************************************************************************************************************************** 
[AFLOW] input file for aflow 
[AFLOW_MODE=VASP] 
[AFLOW] ************************************************************************************************************************** 
[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. They will be included in aflow4.
#[AFLOW_PHONONS]CALC
[AFLOW] ************************************************************************************************************************** 
[VASP_RUN]RELAX=2                                     // GENERATE STATIC RELAX=N RELAX_STATIC=N STATIC_BANDS RELAX_STATIC_BANDS=N REPEAT_BANDS 
[VASP_FORCE_OPTION]NEGLECT_NOMIX 
[VASP_FORCE_OPTION]KEEPK 
#[VASP_FORCE_OPTION]KPOINTS=EVEN                      // EVEN | ODD (default none)
#[VASP_FORCE_OPTION]KPOINTS_KSHIFT_GAMMA=EVEN         // EVEN | ODD (default none)
#[VASP_FORCE_OPTION]KPOINTS_KSCHEME=MONKHORST_PACK    // MONKHORST_PACK | GAMMA (manual)
#[VASP_FORCE_OPTION]KPOINTS_GAMMA 
#[VASP_FORCE_OPTION]KPOINTS_IBZKPT 
[VASP_FORCE_OPTION]SYM=ON                             // ON | OFF  (default ON)
[VASP_FORCE_OPTION]AUTO_PSEUDOPOTENTIALS=potpaw_PBE   // pot_LDA | pot_GGA | potpaw_LDA | potpaw_GGA | potpaw_PBE 
[VASP_FORCE_OPTION]NBANDS                             // Estimate Bands (better than VASP)
[VASP_FORCE_OPTION]SPIN=ON,REMOVE_RELAX_1             // (ON | OFF  (default ON)), REMOVE_RELAX_1 | _2
#[VASP_FORCE_OPTION]AUTO_MAGMOM=ON                    // ON | OFF (default OFF)
[VASP_FORCE_OPTION]RELAX_MODE=ENERGY                  // ENERGY | FORCES | ENERGY_FORCES | FORCES_ENERGY (default ENERGY) 
[VASP_FORCE_OPTION]PREC=HIGH                          // (LOW | MEDIUM | NORMAL | HIGH | ACCURATE), PRESERVED (default=MEDIUM)
[VASP_FORCE_OPTION]ALGO=FAST                          // (NORMAL | VERYFAST | FAST | ALL | DAMPED), PRESERVED (default=NORMAL)
[VASP_FORCE_OPTION]RELAX 
#[VASP_FORCE_OPTION]NOTUNE 
[VASP_FORCE_OPTION]TYPE=METAL                         // METAL | INSULATOR | SEMICONDUCTOR | DEFAULT (default DEFAULT) 
[VASP_FORCE_OPTION]CONVERT_UNIT_CELL=SPRIM,MINK       // SPRIM, SCONV, NIGGLI, MINK, INCELL, INCOMPACT, WS, CART, FRAC 
#[VASP_FORCE_OPTION]VOLUME+=10.0 
[VASP_FORCE_OPTION]VOLUME*=1.05 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] ************************************************************************************************************************** 
[VASP_INCAR_MODE_EXPLICIT]START 
SYSTEM=Bi_dCr_pv.73
PSTRESS=000                                           # for hand modification
#NBANDS=XX                                            # for hand modification
#IALGO=48                                             # for hand modification
[VASP_INCAR_MODE_EXPLICIT]STOP 
[AFLOW] ************************************************************************************************************************** 
[VASP_KPOINTS_MODE_IMPLICIT] 
[VASP_KPOINTS_FILE]KSCHEME=M 
[VASP_KPOINTS_FILE]KPPRA=6000
[VASP_KPOINTS_FILE]STATIC_KSCHEME=M 
[VASP_KPOINTS_FILE]STATIC_KPPRA=10000
[VASP_KPOINTS_FILE]BANDS_LATTICE=AUTO
[VASP_KPOINTS_FILE]BANDS_GRID=20
[AFLOW] ************************************************************************************************************************** 
[AFLOW] ************************************************************************************************************************** 
[VASP_POSCAR_MODE_EXPLICIT]START 
Bi_dCr_pv/73 - (73) - BCC [AB3] (73)  (htqc library)
-65.809900
   0.00000000000000  -2.00000000000000   0.00000000000000
  -1.00000000000000   0.00000000000000  -1.00000000000000
   0.50000000000000   2.50000000000000  -0.50000000000000
1 3 
Direct(4) 
   0.00000000000000   0.00000000000000   0.00000000000000  Bi_d  
   0.75000000000000   0.50000000000000   0.00000000000000  Cr_pv 
   0.50000000000000   0.00000000000000   0.00000000000000  Cr_pv 
   0.25000000000000   0.50000000000000   0.00000000000000  Cr_pv 
[VASP_POSCAR_MODE_EXPLICIT]STOP 
[AFLOW] ************************************************************************************************************************** 
[VASP_POTCAR_MODE_IMPLICIT] 
[VASP_POTCAR_FILE]Bi
[VASP_POTCAR_FILE]Cr
[AFLOW] potpaw_PBE: Bi_d Cr_pv 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] Aflow automatically generated (aflow_avasp.cpp) 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] aflow/aconvasp/apennsy v(30154) in ./AFLOWDATA/Bi_dCr_pv/73
[AFLOW] ************************************************************************************************************************** 
