[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 V30348) 
[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=AgPb_d.178
[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 
[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=AgPb_d.178
PSTRESS=000     # in kBar (1kB=0.1GPa)                # 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 
AgPb_d/178 - (178) - ???? [AB] (178)  (htqc library)
-325.590400
   5.22100000000000   0.00000000000000   0.00000000000000
  -2.61050000000000   4.52151900000000   0.00000000000000
   0.00000000000000   0.00000000000000   8.56700000000000
4 8 
Direct(12) [A4B8] 
   0.33333333333333   0.66666666666667   0.00000000000000  Ag    
   0.66666666666667   0.33333333333333   0.50000000000000  Ag    
   0.66666666666667   0.33333333333333   0.00000000000000  Ag    
   0.33333333333333   0.66666666666667   0.50000000000000  Ag    
   0.00000000000000   0.00000000000000   0.00000000000000  Pb_d  
   0.00000000000000   0.00000000000000   0.50000000000000  Pb_d  
   0.83333333333333   0.66666666666667   0.25000000000000  Pb_d  
   0.16666666666667   0.33333333333333   0.75000000000000  Pb_d  
   0.33333333333333   0.16666666666667   0.25000000000000  Pb_d  
   0.83333333333333   0.16666666666667   0.25000000000000  Pb_d  
   0.16666666666667   0.83333333333333   0.75000000000000  Pb_d  
   0.66666666666667   0.83333333333333   0.75000000000000  Pb_d  
[VASP_POSCAR_MODE_EXPLICIT]STOP 
[AFLOW] ************************************************************************************************************************** 
[VASP_POTCAR_MODE_IMPLICIT] 
[VASP_POTCAR_FILE]Ag
[VASP_POTCAR_FILE]Pb
[AFLOW] potpaw_PBE: Ag Pb_d 
[AFLOW] COMPOSITION_PP=|Ag4|Pb_d8|
[AFLOW] COMPOSITION=|Ag4|Pb8|
[AFLOW] ************************************************************************************************************************** 
[AFLOW] Aflow automatically generated (aflow_avasp.cpp) 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] aflow/aconvasp/apennsy v(30348) in ./AFLOWDATA/AgPb_d/178
[AFLOW] ************************************************************************************************************************** 
[VASP_FORCE_OPTION]NBANDS=130      // Self Correction
[AFLOW] SELF-MODIFICATION 
[AFLOW] Recycling CONTCAR of relax1 
[AFLOW] **************************************************
[VASP_POSCAR_MODE_EXPLICIT]START
AgPb_d/178 - (178) - ???? [AB] (178)  (h
1.016396
   3.12594779322108  -5.41430039966672   0.00000000000000
   3.12594779322108   5.41430039966672   0.00000000000000
   0.00000000000000   0.00000000000000  10.53666235541849
4 8 
Direct(12) [A4B8] 
   0.33333333333333   0.66666666666667   0.00542682087717 
   0.66666666666667   0.33333333333333   0.50542682087717 
   0.66666666666667   0.33333333333333  -0.00542682087717 
   0.33333333333333   0.66666666666667   0.49457317912283 
   0.00000000000000   0.00000000000000   0.00000000000000 
   0.00000000000000   0.00000000000000   0.50000000000000 
   0.83056969325921   0.66113938651844   0.25000000000000 
   0.16943030674079   0.33886061348156   0.75000000000000 
   0.33886061348156   0.16943030674079   0.25000000000000 
   0.83056969325921   0.16943030674079   0.25000000000000 
   0.16943030674079   0.83056969325921   0.75000000000000 
   0.66113938651844   0.83056969325921   0.75000000000000 
[VASP_POSCAR_MODE_EXPLICIT]STOP
[AFLOW] **************************************************
[AFLOW] SELF-MODIFICATION 
[AFLOW] Recycling CONTCAR of relax1 
[AFLOW] **************************************************
[VASP_POSCAR_MODE_EXPLICIT]START
AgPb_d/178 - (178) - ???? [AB] (178)  (h
1.016396
   3.13166247467454  -5.42419851829319   0.00000000000000
   3.13166247467454   5.42419851829319   0.00000000000000
   0.00000000000000   0.00000000000000  10.57031570183891
4 8 
Direct(12) [A4B8] 
   0.33333333333333   0.66666666666667   0.00347857829345 
   0.66666666666667   0.33333333333333   0.50347857829345 
   0.66666666666667   0.33333333333333   0.99652142170655 
   0.33333333333333   0.66666666666667   0.49652142170655 
   0.00000000000000   0.00000000000000   0.00000000000000 
   0.00000000000000   0.00000000000000   0.50000000000000 
   0.83067928649892   0.66135857299787   0.25000000000000 
   0.16932071350108   0.33864142700213   0.75000000000000 
   0.33864142700213   0.16932071350108   0.25000000000000 
   0.83067928649892   0.16932071350108   0.25000000000000 
   0.16932071350108   0.83067928649892   0.75000000000000 
   0.66135857299787   0.83067928649892   0.75000000000000 
[VASP_POSCAR_MODE_EXPLICIT]STOP
[AFLOW] **************************************************
[AFLOW] SELF-MODIFICATION 
[AFLOW] Recycling CONTCAR of relax2 
[AFLOW] **************************************************
[VASP_POSCAR_MODE_EXPLICIT]START
AgPb_d/178 - (178) - ???? [AB] (178)  (h
1.016396
   3.12933470620464  -5.42016670503507   0.00000000000000
   3.12933470620464   5.42016670503507   0.00000000000000
   0.00000000000000   0.00000000000000  10.56336187333735
4 8 
Direct(12) [A4B8] 
   0.33333333333333   0.66666666666667   0.00347264977904 
   0.66666666666667   0.33333333333333   0.50347264977904 
   0.66666666666667   0.33333333333333   0.99652735022096 
   0.33333333333333   0.66666666666667   0.49652735022096 
   0.00000000000000   0.00000000000000   0.00000000000000 
   0.00000000000000   0.00000000000000   0.50000000000000 
   0.83068058433939   0.66136116867880   0.25000000000000 
   0.16931941566061   0.33863883132119   0.75000000000000 
   0.33863883132119   0.16931941566061   0.25000000000000 
   0.83068058433939   0.16931941566061   0.25000000000000 
   0.16931941566061   0.83068058433939   0.75000000000000 
   0.66136116867880   0.83068058433939   0.75000000000000 
[VASP_POSCAR_MODE_EXPLICIT]STOP
[AFLOW] **************************************************
