[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 V3.1.208) 
[AFLOW] * D. Morgan, W. Setyawan, G. Hart, M. Jahnatek, S. Wang, O. Levy, K. Yang, J. Xue,  
[AFLOW] * R. Taylor, C. Calderon, C. Toher, C. Oses, J. J. Plata, D. Hicks, P. Nath, F. Rose,  
[AFLOW] * E. Gossett, E. Perim, R. Chepulskyy, K. Rasch,  M. Fornari, M. Buongiorno Nardelli 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] Aflow automatically generated (aflow_avasp.cpp) 
[AFLOW] GENERATOR = corey 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] ************************************************************************************************************************** 
[AFLOW]SYSTEM=Mg_pvSe.678.BA
[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_APL]CALC                                            // README_AFLOW_APL.TXT
[AFLOW_APL]ENGINE=DM                                        // README_AFLOW_APL.TXT
[AFLOW_APL]DMAG=0.015                                       // README_AFLOW_APL.TXT
[AFLOW_APL]MINATOMS=100                                     // README_AFLOW_APL.TXT
#[AFLOW_APL]SUPERCELL=3x3x3                                 // README_AFLOW_APL.TXT
[AFLOW_APL]DC=y                                             // README_AFLOW_APL.TXT
[AFLOW_APL]DPM=y                                            // README_AFLOW_APL.TXT
[AFLOW_APL]ZEROSTATE=y                                      // README_AFLOW_APL.TXT
[AFLOW_APL]DOS=y                                            // README_AFLOW_APL.TXT
[AFLOW_APL]TP=y                                             // README_AFLOW_APL.TXT
[AFLOW_APL]TPT=0:2000:10                                    // README_AFLOW_APL.TXT
[AFLOW] ************************************************************************************************************************** 
#[AFLOW_QHA]CALC                                            // README_AFLOW_QHA_SCQHA_QHA3P.TXT
[AFLOW_QHA]MODE=QHA3P                                       // README_AFLOW_QHA_SCQHA_QHA3P.TXT
[AFLOW_QHA]EOS=y                                            // README_AFLOW_QHA_SCQHA_QHA3P.TXT
[AFLOW] ************************************************************************************************************************** 
#[AFLOW_AAPL]CALC                                           // README_AFLOW_APL.TXT
[AFLOW_AAPL]TDMAG=0.015                                     // README_AFLOW_APL.TXT
[AFLOW_AAPL]CUT_SHELL=4                                     // README_AFLOW_APL.TXT
[AFLOW_AAPL]CUT_RAD=4.5                                     // README_AFLOW_APL.TXT
[AFLOW_AAPL]SUMRULE=1E-5                                    // README_AFLOW_APL.TXT
[AFLOW_AAPL]BTE=FULL                                        // README_AFLOW_APL.TXT
[AFLOW_AAPL]THERMALGRID=21x21x21                            // README_AFLOW_APL.TXT
[AFLOW_AAPL]ISOTOPE=y                                       // README_AFLOW_APL.TXT
[AFLOW_AAPL]CUMULATIVEK=y                                   // README_AFLOW_APL.TXT
[AFLOW_AAPL]BOUNDARY=n                                      // README_AFLOW_APL.TXT
[AFLOW_AAPL]NANO_SIZE=100                                   // README_AFLOW_APL.TXT
[AFLOW_AAPL]TCT=200:700:20                                  // 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 | potpaw_LDA_KIN | potpaw_PBE_KIN  
[VASP_FORCE_OPTION]NBANDS                                   // Estimate Bands (better than VASP)
#[VASP_FORCE_OPTION]PSTRESS=0.0                             // Pressure in kBar (1kB=0.1GPa)
#[VASP_FORCE_OPTION]EDIFFG=-0.001                           // EDIFFG for relaxed forces
#[VASP_FORCE_OPTION]ENMAX_MULTIPLY=1.4                      // Multiplication of the max(pseudopotential_cutoffs)
#[VASP_FORCE_OPTION]POTIM=0.5                               // ionic time-step
[VASP_FORCE_OPTION]SPIN=ON                                  // (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: DEFAULT_VASP_FORCE_OPTION_RELAX_MODE_SCHEME in .aflow.rc) 
[VASP_FORCE_OPTION]PREC=ACCURATE                            // (LOW | MEDIUM | NORMAL | HIGH | ACCURATE), PRESERVED (default: DEFAULT_VASP_FORCE_OPTION_PREC_SCHEME in .aflow.rc)
[VASP_FORCE_OPTION]ALGO=FAST                                // (NORMAL | VERYFAST | FAST | ALL | DAMPED), PRESERVED (default: DEFAULT_VASP_FORCE_OPTION_ALGO_SCHEME in .aflow.rc)
#[VASP_FORCE_OPTION]METAGGA=NONE                            // (TPSS | RTPSS | M06L | MBJL | SCAN | MS0 | MS1 | MS2 | NONE) (default: DEFAULT_VASP_FORCE_OPTION_METAGGA_SCHEME in .aflow.rc)
#[VASP_FORCE_OPTION]IVDW=0                                  // (number_for_VASP_see_manual_for_IVDW | 0) (default: DEFAULT_VASP_FORCE_OPTION_IVDW_SCHEME in .aflow.rc)
[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=Mg_pvSe.678.BA
#PSTRESS=000     # Pressure in kBar (1kB=0.1GPa)            # for hand modification
#EDIFFG=-0.001     # For relaxed forces                     # for hand modification
#POTIM=-0.001      # 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 
Mg_pvSe/678.BA - (678.BA) - Co5Ge7 [A5B7] (678.BA) & I4mm & #107 & tI24 & Co5Ge7_ICSD_43386  HTQC Project  (swap of 678.AB)
-256.702100
  -4.38627192552699   4.38627192552699   3.33563349310364
   4.38627192552699  -4.38627192552699   3.33563349310364
   4.38627192552699   4.38627192552699  -3.33563349310364
5 7 
Direct(12) [B5A7] 
   0.00000000000000   0.00000000000000   0.00000000000000  Mg_pv 
   0.22000000000000   0.22000000000000   0.44000000000000  Mg_pv 
   0.78000000000000   0.78000000000000   0.56000000000000  Mg_pv 
   0.22000000000000   0.78000000000000   0.00000000000000  Mg_pv 
   0.78000000000000   0.22000000000000   0.00000000000000  Mg_pv 
   0.56000000000000   0.56000000000000   0.00000000000000  Se    
   0.54000000000000   0.04000000000000   0.50000000000000  Se    
   0.04000000000000   0.54000000000000   0.50000000000000  Se    
   0.29000000000000   0.53300000000000   0.24300000000000  Se    
   0.29000000000000   0.04700000000000   0.75700000000000  Se    
   0.53300000000000   0.29000000000000   0.24300000000000  Se    
   0.04700000000000   0.29000000000000   0.75700000000000  Se    
[VASP_POSCAR_MODE_EXPLICIT]STOP 
[AFLOW] ************************************************************************************************************************** 
[VASP_POTCAR_MODE_IMPLICIT] 
[VASP_POTCAR_FILE]Mg
[VASP_POTCAR_FILE]Se
[AFLOW] potpaw_PBE: Mg_pv Se 
[AFLOW] COMPOSITION_PP=|Mg_pv5|Se7|
[AFLOW] COMPOSITION=|Mg5|Se7|
[AFLOW] VOLUME(A^3)=|22.8178|20.3733|
[AFLOW] MASS(amu)=|24.305|78.96|
[AFLOW] ************************************************************************************************************************** 
[AFLOW] Aflow automatically generated (aflow_avasp.cpp) 
[AFLOW] ************************************************************************************************************************** 
[AFLOW] AFLOW V(3.1.208) in ./AFLOWDATA/Mg_pvSe/678.BA
[AFLOW] ************************************************************************************************************************** 
[AFLOW] SELF-MODIFICATION 
[AFLOW] Recycling CONTCAR of relax1 
[AFLOW] ************************************************************************************************************************** 
[VASP_POSCAR_MODE_EXPLICIT]START
Mg_pvSe/678.BA - (678.BA) - Co5Ge7 [A5B7
1.016396
  -5.11964658054521   5.11964658054521   2.78074206809329
   5.11964658054521  -5.11964658054521   2.78074206809329
   5.11964658054521   5.11964658054521  -2.78074206809329
5 7 
Direct(12) [A5B7] 
  -0.09055802429286  -0.09055802429286   0.00000000000000 
   0.68626534723415   0.32862341863771  -0.00000000000000 
   0.32862341863771   0.68626534723415  -0.00000000000000 
   0.68626534723415   0.68626534723415   0.35764192859645 
   0.32862341863771   0.32862341863771   0.64235807140355 
   0.35642620748985   0.35642620748985   0.00000000000000 
   0.32246830676124   0.82246830676124   0.50000000000000 
   0.82246830676124   0.32246830676124   0.50000000000000 
   0.81485441788420   0.06799455958547   0.25314014170127 
   0.81485441788420   0.56171427618293   0.74685985829873 
   0.56171427618293   0.81485441788420   0.74685985829873 
   0.06799455958547   0.81485441788420   0.25314014170127 
[VASP_POSCAR_MODE_EXPLICIT]STOP
[AFLOW] ************************************************************************************************************************** 
[AFLOW] SELF-MODIFICATION 
[AFLOW] Recycling CONTCAR of relax2 
[AFLOW] ************************************************************************************************************************** 
[VASP_POSCAR_MODE_EXPLICIT]START
Mg_pvSe/678.BA - (678.BA) - Co5Ge7 [A5B7
1.016396
  -5.13685494436550   5.13685494436550   2.76045361192757
   5.13685494436550  -5.13685494436550   2.76045361192757
   5.13685494436550   5.13685494436550  -2.76045361192757
5 7 
Direct(12) [A5B7] 
   0.90507898074197   0.90507898074197   0.00000000000000 
   0.68468106542559   0.32864871120446  -0.00000000000000 
   0.32864871120446   0.68468106542559  -0.00000000000000 
   0.68468106542559   0.68468106542559   0.35603235422112 
   0.32864871120446   0.32864871120446   0.64396764577888 
   0.35438471826295   0.35438471826295   0.00000000000000 
   0.32364217196573   0.82364217196573   0.50000000000000 
   0.82364217196573   0.32364217196573   0.50000000000000 
   0.81664810095088   0.06991886143361   0.25327076048273 
   0.81664810095088   0.56337734046815   0.74672923951727 
   0.56337734046815   0.81664810095088   0.74672923951727 
   0.06991886143361   0.81664810095088   0.25327076048273 
[VASP_POSCAR_MODE_EXPLICIT]STOP
[AFLOW] ************************************************************************************************************************** 
