[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 V30512) 
[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=AgPt.f1750
[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]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 [,DS[,DD[,DSCF]]] 
[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=DEFAULT                       // METAL | INSULATOR | SEMICONDUCTOR | DEFAULT (default DEFAULT) 
[VASP_FORCE_OPTION]CONVERT_UNIT_CELL=SPRIM,MINK       // SPRIM, SCONV, NIGGLI, MINK, INCELL, INCOMPACT, WS, CART, FRAC, PRES 
#[VASP_FORCE_OPTION]VOLUME+=10.0 
#[VASP_FORCE_OPTION]VOLUME*=1.05 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] ************************************************************************************************************************** 
[VASP_INCAR_MODE_EXPLICIT]START 
SYSTEM=AgPt.f1750
#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=10000
[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 
AgPt/f1750 - f1750 - (fcc,bulk) (gus library)
-166.650000
   0.50000000000000   0.50000000000000   0.00000000000000
   0.00000000000000   5.00000000000000   5.00000000000000
   0.50000000000000   1.00000000000000   1.50000000000000
4 6 
Direct(10) [A4B6] 
   0.00000000000000   0.00000000000000   0.00000000000000  Ag    
   0.00000000000000   0.10000000000000   0.00000000000000  Ag    
   0.00000000000000   0.20000000000000   0.00000000000000  Ag    
   0.00000000000000   0.50000000000000   0.00000000000000  Ag    
   0.00000000000000   0.30000000000000   0.00000000000000  Pt    
   0.00000000000000   0.40000000000000   0.00000000000000  Pt    
   0.00000000000000   0.60000000000000   0.00000000000000  Pt    
   0.00000000000000   0.70000000000000   0.00000000000000  Pt    
   0.00000000000000   0.80000000000000   0.00000000000000  Pt    
   0.00000000000000   0.90000000000000   0.00000000000000  Pt    
[VASP_POSCAR_MODE_EXPLICIT]STOP 
[AFLOW] ************************************************************************************************************************** 
[VASP_POTCAR_MODE_IMPLICIT] 
[VASP_POTCAR_FILE]Ag
[VASP_POTCAR_FILE]Pt
[AFLOW] potpaw_PBE: Ag Pt 
[AFLOW] COMPOSITION_PP=|Ag4|Pt6|
[AFLOW] COMPOSITION=|Ag4|Pt6|
[AFLOW] ************************************************************************************************************************** 
[AFLOW] Aflow automatically generated (aflow_avasp.cpp) 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] aflow/aconvasp/apennsy v(30512) in ./AFLOWDATA/AgPt/f1750
[AFLOW] ************************************************************************************************************************** 
[AFLOW] SELF-MODIFICATION 
[AFLOW] Recycling CONTCAR of relax1 
[AFLOW] ************************************************************************************************************************** 
[VASP_POSCAR_MODE_EXPLICIT]START
AgPt/f1750 - f1750 - (fcc,bulk) (gus lib
1.016396
   1.38390608829069   6.14119511608626   0.04035524429369
  -1.38390608829069   6.14119511608626   0.04035524429369
   0.00000000000000   1.99957772518566   9.20367403166196
4 6 
Direct(10) [A4B6] 
  -0.00397675203050  -0.00397675203050  -0.00029362456315 
   0.70073937235061   0.70073937235061   0.90185850231694 
   0.40166501689000   0.40166501689000   0.79513208697253 
   0.50125874195848   0.50125874195848   0.50219172192280 
   0.10637550956048   0.10637550956048   0.69873415446338 
   0.79716867801369   0.79716867801369   0.59378970452704 
   0.20518503828489   0.20518503828489   0.39870105642996 
   0.90192004613968   0.90192004613968   0.29645551224272 
   0.59744457342610   0.59744457342610   0.20543723600055 
   0.29221977540657   0.29221977540657   0.10799364968725 
[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
AgPt/f1750 - f1750 - (fcc,bulk) (gus lib
1.016396
   1.38150878577733   6.14067853773390   0.04248141561528
  -1.38150878577733   6.14067853773390   0.04248141561528
   0.00000000000000   2.00259857872479   9.20330276381587
4 6 
Direct(10) [A4B6] 
   0.99601680194595   0.99601680194595   0.99983288501548 
   0.70072407975810   0.70072407975810   0.90198296828901 
   0.40172660122284   0.40172660122284   0.79509331126054 
   0.50125985692173   0.50125985692173   0.50205300861152 
   0.10635001323398   0.10635001323398   0.69864198810412 
   0.79716967262852   0.79716967262852   0.59365303866010 
   0.20521512179905   0.20521512179905   0.39866659199170 
   0.90202192596848   0.90202192596848   0.29645206573545 
   0.59739113361153   0.59739113361153   0.20550305560506 
   0.29212479290981   0.29212479290981   0.10812108672702 
[VASP_POSCAR_MODE_EXPLICIT]STOP
[AFLOW] ************************************************************************************************************************** 
