[AFLOW] ************************************************************************************************************************** 
[AFLOW]                                                                                     
[AFLOW]                     .o.        .o88o. oooo                                          
[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 V31020) 
[AFLOW] * D. Morgan, W. Setyawan, G. Hart, M. Jahnatek, S. Wang, O. Levy, K. Yang, J. Xue,  
[AFLOW] * R. Taylor, C. Calderon, C. Toher, R. Chepulskyy, K. Rasch, M. Buongiorno Nardelli 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] Aflow automatically generated (aflow_avasp.cpp) 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] ************************************************************************************************************************** 
[AFLOW]SYSTEM=BrClSe.TBCC015.BCA
[AFLOW] ************************************************************************************************************************** 
[AFLOW] input file for aflow 
[AFLOW_MODE=VASP] 
[AFLOW] ************************************************************************************************************************** 
[AFLOW_MODE_ZIP=xz] 
[AFLOW_MODE_BINARY=vasp54s] 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] ************************************************************************************************************************** 
#[AFLOW_MODE_MPI]
[AFLOW_MODE_MPI_MODE]NCPUS=MAX 
[AFLOW_MODE_MPI_MODE]COMMAND ="mpirun -np" 
[AFLOW_MODE_MPI_MODE]AUTOTUNE 
[AFLOW_MODE_MPI_MODE]BINARY="mpivasp54s" 
[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]CALC                                  // README_AFLOW_APL.TXT
[AFLOW_PHONONS]ENGINE=DM                              // README_AFLOW_APL.TXT
[AFLOW_PHONONS]DISMAG=0.015                           // README_AFLOW_APL.TXT
[AFLOW_PHONONS]SUPERCELL=3x3x3                        // README_AFLOW_APL.TXT
[AFLOW_PHONONS]DC=y                                   // README_AFLOW_APL.TXT
[AFLOW_PHONONS]DCINITSG=... number...                 // README_AFLOW_APL.TXT
[AFLOW_PHONONS]DCUSERPATH=... path_names....          // README_AFLOW_APL.TXT
[AFLOW_PHONONS]DOS=y                                  // README_AFLOW_APL.TXT
[AFLOW_PHONONS]TP=y                                   // README_AFLOW_APL.TXT
[AFLOW_PHONONS]TPT=0:2000:10                          // README_AFLOW_APL.TXT
[AFLOW] ************************************************************************************************************************** 
[VASP_RUN]RELAX=2                        // GENERATE | STATIC | RELAX=N | RELAX_STATIC=N | STATIC_BANDS | RELAX_STATIC_BANDS=N | REPEAT_BANDS [,DS[,DD[,DSCF]]] 
[VASP_FORCE_OPTION]NEGLECT_NOMIX 
#[VASP_FORCE_OPTION]KPOINTS=keyword[,keyword]         // EVEN | ODD | KSHIFT_GAMMA_EVEN | KSHIFT_GAMMA_ODD | KSCHEME_MONKHORST_PACK | KSCHEME_GAMMA | GAMMA | KEEPK | 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]PSTRESS=0.0                       // Pressure in kBar (1kB=0.1GPa)
#[VASP_FORCE_OPTION]POTIM=0.5                         // ionic time-step
#[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_ALL 
#[VASP_FORCE_OPTION]NOTUNE 
[VASP_FORCE_OPTION]TYPE=DEFAULT                       // (METAL | INSULATOR | SEMICONDUCTOR | DEFAULT) (default DEFAULT) 
[VASP_FORCE_OPTION]CONVERT_UNIT_CELL=SPRIM,MINK       // (SPRIM, SCONV, NIGGLI, MINK, INCELL, COMPACT, WS, CART, FRAC, PRES) 
#[VASP_FORCE_OPTION]VOLUME+=10.0 
#[VASP_FORCE_OPTION]VOLUME*=1.05 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] ************************************************************************************************************************** 
[VASP_INCAR_MODE_EXPLICIT]START 
SYSTEM=BrClSe.TBCC015.BCA
#PSTRESS=000     # Pressure in kBar (1kB=0.1GPa)      # for hand modification
#POTIM=0.5       # default                            # 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 
BrClSe/TBCC015.BCA - (TBCC015.BCA) - ternary_bcc_15 [A1B2C1] (TBCC015.BCA) & Pmmm & #47 & oP4 & ternary_bcc_15  (htqc library)  (use of TBCC015.proto)
-89.291900
   0.00000000000000   1.00000000000000   0.00000000000000
   1.00000000000000   0.00000000000000   1.00000000000000
   1.00000000000000   0.00000000000000  -1.00000000000000
1 2 1 
Direct(4) [A1B2C1] 
   0.00000000000000   0.50000000000000   0.50000000000000  Br    
   0.00000000000000   0.00000000000000   0.00000000000000  Cl    
   0.50000000000000   0.00000000000000   0.50000000000000  Cl    
   0.50000000000000   0.50000000000000   0.00000000000000  Se    
[VASP_POSCAR_MODE_EXPLICIT]STOP 
[AFLOW] ************************************************************************************************************************** 
[VASP_POTCAR_MODE_IMPLICIT] 
[VASP_POTCAR_FILE]Br
[VASP_POTCAR_FILE]Cl
[VASP_POTCAR_FILE]Se
[AFLOW] potpaw_PBE: Br Cl Se 
[AFLOW] COMPOSITION_PP=|Br1|Cl2|Se1|
[AFLOW] COMPOSITION=|Br1|Cl2|Se1|
[AFLOW] VOLUME(A^3)=|26.3292|21.2947|20.3733|
[AFLOW] MASS(amu)=|79.904|35.453|78.96|
[AFLOW] ************************************************************************************************************************** 
[AFLOW] Aflow automatically generated (aflow_avasp.cpp) 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] aflow v(31020) in ./LIB3/LIB/BrClSe/TBCC015.BCA
[AFLOW] ************************************************************************************************************************** 
[AFLOW] SELF-MODIFICATION 
[AFLOW] Recycling CONTCAR of relax1 
[AFLOW] ************************************************************************************************************************** 
[VASP_POSCAR_MODE_EXPLICIT]START
BrClSe/TBCC015.BCA - (TBCC015.BCA) - ter
1.016396
   3.67670089915900   0.00000000000000   0.00000000000000
   0.00000000000000   6.83035828562575   0.00000000000000
   0.00000000000000   0.00000000000000   3.81963484212588
Br Cl Se 
1 2 1 
Direct(4) [A1B2C1] 
  -0.00000000000000   0.50000000000000   0.50000000000000  Br    
   0.00000000000000  -0.00000000000000  -0.00000000000000  Cl    
   0.50000000000000   0.50000000000000   0.00000000000000  Cl    
   0.50000000000000  -0.00000000000000   0.50000000000000  Se    
[VASP_POSCAR_MODE_EXPLICIT]STOP
[AFLOW] ************************************************************************************************************************** 
[VASP_FORCE_OPTION]SPIN=OFF      // Self Correction
[AFLOW] SELF-MODIFICATION 
[AFLOW] Recycling CONTCAR of relax2 
[AFLOW] ************************************************************************************************************************** 
[VASP_POSCAR_MODE_EXPLICIT]START
BrClSe/TBCC015.BCA - (TBCC015.BCA) - ter
1.016396
   3.69285279255636   0.00000000000000  -0.00000000000000
   0.00000000000000   7.96482955986259   0.00000000000000
   0.00000000000000   0.00000000000000   3.79989520183337
Br Cl Se 
1 2 1 
Direct(4) [A1B2C1] 
  -0.00000000000000   0.50000000000000   0.50000000000000  Br    
   0.00000000000000   0.00000000000000  -0.00000000000000  Cl    
   0.50000000000000   0.50000000000000   0.00000000000000  Cl    
   0.50000000000000  -0.00000000000000   0.50000000000000  Se    
[VASP_POSCAR_MODE_EXPLICIT]STOP
[AFLOW] ************************************************************************************************************************** 
