#Sn 100% ldambj # Global setting ndtset 1 jdtset 2 ixc -208012 #xc_tb09_c 1.019111 usekden 1 nspinor 2 so_psp 2 occopt 1 tsmear 0.01 enunit 1 intxc 0 #istwfk 1 #istwfk 605*1 chksymbreak 0 chkprim 0 # rprim set up as hexagonal structure, not FCC primitive cell, to simply the positioning in reciprocal space nband 48 #Dataset 1 : usual self-consistent calculation iscf1 7 kptopt1 1 # Option for the automatic generation of k points, # taking into account the symmetry istwfk1 68*1 ngkpt1 11 11 5 nshiftk1 1 shiftk1 0.0 0.0 0.0 prtden1 1 # Print the density, for use by dataset 2 prtkden1 1 prtwf1 1 toldfe1 1.0d-10 #Dataset 2: band structure calculation iscf2 -2 ngkpt2 11 11 5 nshiftk2 1 shiftk2 0.0 0.0 0.0 nstep2 0 tolwfr2 1.0e-18 getwfk2 1 getden2 1 prtwf2 0 kptopt2 3 prtwant2 2 w90iniprj2 2 w90prtunk2 0 istwfk2 605*1 ## unit cell acell 3*1 angstrom # -1% diamond structure, a = 6.4892 angstrom, # (111) face, in-plane lattice constant: 4.588557324 without strain # (111) face, in-plane lattice constant: 4.581344835, with strain from InSb(111) substrate; # out of plane: 4.598201749 (simple estimation, not very accurate) distance between adjacent BL: 3.765274076 # GM=0.79; GK=0.91 # Bulk rprim 4.604206500000 0.0000000000000000 0.0000000000000000 -2.30210325000000 3.98735979326943 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.174090811931 ntypat 1 znucl 50 natom 6 typat 6*1 xred #The center of slab is moved to the center of the unit cell 1.0000000000000000 1.0000000000000000 0.1256314258503330 ###001 (No.001) Sn 0.3333333333333330 0.6666666666666670 0.2077019074830000 ###002 (No.002) Sn 0.3333333333333330 0.6666666666666670 0.4589647591836670 ###003 (No.003) Sn 0.6666666666666670 0.3333333333333330 0.5410352408163330 ###004 (No.004) Sn 0.6666666666666670 0.3333333333333330 0.7922980925170000 ###005 (No.005) Sn 1.0000000000000000 1.0000000000000000 0.8743685741496670 ###006 (No.006) Sn nline 5 nstep 1000 ecut 18.6