[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 V30592) 
[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=Cr_pvW_pv.600.BAABB
[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=Cr_pvW_pv.600.BAABB
#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 
Cr_pvW_pv/600.BAABB - (600.BAABB) - 600.BAABB [A12B18] (600.BAABB) & P4_2/mnm & #136 & tP30 & Pauling  (htqc library)  (use of 600.ABCDE)
-423.859800
   8.79660000000000   0.00000000000000   0.00000000000000
   0.00000000000000   8.79660000000000   0.00000000000000
   0.00000000000000   0.00000000000000   4.55820000000000
12 18 
Direct(30) [A12B18] 
   0.39864000000000   0.60136000000000   0.00000000000000  Cr_pv 
   0.60136000000000   0.39864000000000   0.00000000000000  Cr_pv 
   0.89864000000000   0.89864000000000   0.50000000000000  Cr_pv 
   0.10136000000000   0.10136000000000   0.50000000000000  Cr_pv 
   0.13122000000000   0.53651000000000   0.00000000000000  Cr_pv 
   0.86878000000000   0.46349000000000   0.00000000000000  Cr_pv 
   0.96349000000000   0.63122000000000   0.50000000000000  Cr_pv 
   0.03651000000000   0.36878000000000   0.50000000000000  Cr_pv 
   0.36878000000000   0.03651000000000   0.50000000000000  Cr_pv 
   0.63122000000000   0.96349000000000   0.50000000000000  Cr_pv 
   0.53651000000000   0.13122000000000   0.00000000000000  Cr_pv 
   0.46349000000000   0.86878000000000   0.00000000000000  Cr_pv 
   0.00000000000000   0.00000000000000   0.00000000000000  W_pv  
   0.50000000000000   0.50000000000000   0.50000000000000  W_pv  
   0.06609000000000   0.26067000000000   0.00000000000000  W_pv  
   0.93391000000000   0.73933000000000   0.00000000000000  W_pv  
   0.23933000000000   0.56609000000000   0.50000000000000  W_pv  
   0.76067000000000   0.43391000000000   0.50000000000000  W_pv  
   0.43391000000000   0.76067000000000   0.50000000000000  W_pv  
   0.56609000000000   0.23933000000000   0.50000000000000  W_pv  
   0.26067000000000   0.06609000000000   0.00000000000000  W_pv  
   0.73933000000000   0.93391000000000   0.00000000000000  W_pv  
   0.31733000000000   0.31733000000000   0.24798000000000  W_pv  
   0.68267000000000   0.68267000000000   0.24798000000000  W_pv  
   0.18267000000000   0.81733000000000   0.74798000000000  W_pv  
   0.81733000000000   0.18267000000000   0.74798000000000  W_pv  
   0.18267000000000   0.81733000000000   0.25202000000000  W_pv  
   0.81733000000000   0.18267000000000   0.25202000000000  W_pv  
   0.31733000000000   0.31733000000000   0.75202000000000  W_pv  
   0.68267000000000   0.68267000000000   0.75202000000000  W_pv  
[VASP_POSCAR_MODE_EXPLICIT]STOP 
[AFLOW] ************************************************************************************************************************** 
[VASP_POTCAR_MODE_IMPLICIT] 
[VASP_POTCAR_FILE]Cr
[VASP_POTCAR_FILE]W
[AFLOW] potpaw_PBE: Cr_pv W_pv 
[AFLOW] COMPOSITION_PP=|Cr_pv12|W_pv18|
[AFLOW] COMPOSITION=|Cr12|W18|
[AFLOW] ************************************************************************************************************************** 
[AFLOW] Aflow automatically generated (aflow_avasp.cpp) 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] aflow/aconvasp/apennsy v(30592) in ./AFLOWDATA/Cr_pvW_pv/600.BAABB
[AFLOW] ************************************************************************************************************************** 
[AFLOW] SELF-MODIFICATION 
[AFLOW] Recycling CONTCAR of relax1 
[AFLOW] ************************************************************************************************************************** 
[VASP_POSCAR_MODE_EXPLICIT]START
Cr_pvW_pv/600.BAABB - (600.BAABB) - 600.
1.016396
   9.28664879357030   0.00000000000000   0.00000000000000
   0.00000000000000   9.28664879357030   0.00000000000000
   0.00000000000000   0.00000000000000   4.98800968831393
12 18 
Direct(30) [A12B18] 
   0.39655492864155   0.60344507135845   0.00000000000000 
   0.60344507135845   0.39655492864155   -0.00000000000000 
   0.89655492864155   0.89655492864155   0.50000000000000 
   0.10344507135845   0.10344507135845   0.50000000000000 
   0.13236755706159   0.53500319208840   -0.00000000000000 
   0.86763244293841   0.46499680791160   0.00000000000000 
   0.96499680791160   0.63236755706159   0.50000000000000 
   0.03500319208840   0.36763244293841   0.50000000000000 
   0.36763244293841   0.03500319208840   0.50000000000000 
   0.63236755706159   0.96499680791160   0.50000000000000 
   0.53500319208840   0.13236755706159   0.00000000000000 
   0.46499680791160   0.86763244293841   -0.00000000000000 
   -0.00000000000000   0.00000000000000   0.00000000000000 
   0.50000000000000   0.50000000000000   0.50000000000000 
   0.06276174841389   0.26947025390806   -0.00000000000000 
   0.93723825158611   0.73052974609194   0.00000000000000 
   0.23052974609194   0.56276174841389   0.50000000000000 
   0.76947025390806   0.43723825158611   0.50000000000000 
   0.43723825158611   0.76947025390806   0.50000000000000 
   0.56276174841389   0.23052974609194   0.50000000000000 
   0.26947025390806   0.06276174841389   0.00000000000000 
   0.73052974609194   0.93723825158611   -0.00000000000000 
   0.31503265412896   0.31503265412896   0.24824460894388 
   0.68496734587103   0.68496734587103   0.24824460894388 
   0.18496734587103   0.81503265412897   0.74824460894388 
   0.81503265412897   0.18496734587103   0.74824460894388 
   0.18496734587103   0.81503265412897   0.25175539105612 
   0.81503265412897   0.18496734587103   0.25175539105612 
   0.31503265412896   0.31503265412896   0.75175539105612 
   0.68496734587103   0.68496734587103   0.75175539105612 
[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
Cr_pvW_pv/600.BAABB - (600.BAABB) - 600.
1.016396
   9.28651820796778   -0.00000000000000   0.00000000000000
   0.00000000000000   9.28651820796778   0.00000000000000
   0.00000000000000   0.00000000000000   4.98645191818339
12 18 
Direct(30) [A12B18] 
   0.39631069597326   0.60368930402674   0.00000000000000 
   0.60368930402674   0.39631069597326   0.00000000000000 
   0.89631069597326   0.89631069597326   0.50000000000000 
   0.10368930402674   0.10368930402674   0.50000000000000 
   0.13274480325771   0.53493416066926   0.00000000000000 
   0.86725519674229   0.46506583933074   -0.00000000000000 
   0.96506583933074   0.63274480325771   0.50000000000000 
   0.03493416066926   0.36725519674229   0.50000000000000 
   0.36725519674229   0.03493416066926   0.50000000000000 
   0.63274480325771   0.96506583933074   0.50000000000000 
   0.53493416066926   0.13274480325771   -0.00000000000000 
   0.46506583933074   0.86725519674229   0.00000000000000 
   0.00000000000000   -0.00000000000000   0.00000000000000 
   0.50000000000000   0.50000000000000   0.50000000000000 
   0.06248791200838   0.26956016459990   0.00000000000000 
   0.93751208799162   0.73043983540010   0.00000000000000 
   0.23043983540010   0.56248791200838   0.50000000000000 
   0.76956016459990   0.43751208799162   0.50000000000000 
   0.43751208799162   0.76956016459990   0.50000000000000 
   0.56248791200838   0.23043983540010   0.50000000000000 
   0.26956016459990   0.06248791200838   -0.00000000000000 
   0.73043983540010   0.93751208799162   0.00000000000000 
   0.31489814974081   0.31489814974081   0.24885153350732 
   0.68510185025919   0.68510185025919   0.24885153350732 
   0.18510185025919   0.81489814974081   0.74885153350732 
   0.81489814974081   0.18510185025919   0.74885153350732 
   0.18510185025919   0.81489814974081   0.25114846649269 
   0.81489814974081   0.18510185025919   0.25114846649269 
   0.31489814974081   0.31489814974081   0.75114846649268 
   0.68510185025919   0.68510185025919   0.75114846649268 
[VASP_POSCAR_MODE_EXPLICIT]STOP
[AFLOW] ************************************************************************************************************************** 
