Example for bcc Fe! In the following example only numbered lines are really necessary. All parameters are explained in the text a few comments are added here.
***** Input file for TB-KKR code ***** ***Running options*** 1 RUNOPT 2 full inv +----+----+----+----+----+ ***test options*** (2 lines) 3 TESTOPT 4 ie 5 .... ..... +----+----+----+----+----+ 6 LMAX=3 NSPIN=2 NATYP= 1 KMT=3 ---------------------- ** Description of lattice** 7 ALATBASIS= 5.220 1.0 1.0 lattice constants 8 BASISCALE= 1.0 1.0 1.0 scaling factor 9 LATTICE=1 10 BRAVAIS 11 -0.500000 0.500000 0.500000 12 0.500000 -0.500000 0.500000 13 0.500000 0.500000 -0.500000 ----------------------------------- 14 NAEZ= 1 NEMB=0 NEMBZ=0 KAOEZ=0 15 CARTESIAN= f 16 RBASIS 17 0.00000000 0.00000000 0.00000000 1 18 SCALING= 1.0 1.0 1.0 ----------------------------------- 19 INTERFACE= F 20 NRIGHTHO= 10 NLBASIS= 1 21 NLEFTHOS= 10 NRBASIS= 1 22 LEFTBASIS x y z refpot 23 0.50000000 0.50000000 -0.50000 1 24 RIGHBASIS 25 0.00000000 0.00000000 8.00000 1 -------------------- 26 ZPERIODL= 0.50000000 0.50000000 -0.50000000 27 ZPERIODR= 0.50000000 0.50000000 0.50000000 ----------------------------------- Parameters for the clusters (if same spherical cluster else cylindrical) 28 RCLUSTZ= 2.00d0 RCLUSTXY= 2.00d0 -----------------------------------
29 ATOMINFO 30 Z LMXC KFG CLS REFPOT NTC FAC IRNS RMT WEIGHT 31 26.0 1 3 3 0 0 1 1 1 1.00 208 2.00 1.00
----------------------------------- 32 EMIN EMAX TEMPR NPOL NPT1 NPT2 NPT3 33 -0.30 .8461000 500.00d0 5 3 20 3 Chose the emin carefully, look at the positions of the core states in the potential cards and the voronoi output! ----------------------------------- 34 IRNUMX= 10 ITCCOR= 40 IPRCOR= 1 IFILE= 13 IPE= 0 35 KWS= 2 KSHAPE= 2 IRM= 484 INS= 1 ICST= 2 For asa change KSHAPE=0, IRM=353 (usual), INS=0 36 INSREF= 0 KCOR= 2 KVREL= 0 KEXCOR= 2 37 KHYPERF= 0 KHFIELD= 0 KEFG= 0 38 KTE= 0 KPRE= 0 KVMAD= 0 KSCOEF= 0 39 IPOTOUT= 1 IGREENFUN= 0 ICC= 0 ISHIFT= 0 40 HFIELD= 0.0 VCONST= 0.0d0 KFORCE= 0 41 BZDIVIDE= 30 30 30 -----------------------------------
42 NSTEPS IMIX STRMIX FCM QBOUND BRYMIX ITDBRY 43 15 5 0.01 20.0 1.D-6 0.0050 10 The parameters below are obsolete but are read in for backward compatibility ----------------------------------- LINIPOL= f LRHOSYM=f LCOMPLEX= f Center of inversion : NZ=4 LCENTER= t LOGINV= f INIPOL= 0 IXIPOL= 0 CENTROFIN= 0.0 0.0 0.0 ----------------------------------- MMIN= 1 MMAX=6 mmin mmax (bands) SRINOUT= 0 0 0 00 sinn(0/1)sout(0/23)rin(0/1)rout(0/17) end of obsolete parameters ----------------------------------- 44 FILES 45 4Ryshift I12 46 potential I13 47 madelung I40 48 shape00 I19 49 scoef I25 --------------------|40-------------- Potential names are 40 characters long, if the program stops trying to open an unneaded file i.e. scoef or shape althought you are in asa mode then just create empty files with these names! 50 DECIFILES 51 fedeci.fp1 52 fedeci.fp2 ----------------------------------- Parameters for ewald sums 53 RMAX= 5.0d0 GMAX= 50.0d0 (fcc 7 65) ----------End of inputcard-----------------
Now we will present a few more examples. Since only the lattice is needed to change and all the rest of the parameters remain the same we will give examples for the fcc, bcc, and some decimation example with decimating one and 2 atoms. Only the parameters that are relevant are given. Each line has a numbering which is used only in the manual for reference.