ndtset 3 irdwfk1 1 getwfk1 0 kptopt1 1 nqpt1 0 tolvrs1 4.0d-18 rfphon1 0 prtden1 1 kptopt2 0 nqpt2 1 qpt2 0.0 0.0 0.008333333333 #shiftk2 0.0 0.0 0.633333333328 nkpt2 16 #kpt2 0.000000000000000E+000 0.000000000000000E+000 -0.463750000000000 # 0.000000000000000E+000 0.000000000000000E+000 -0.401250000000000 # 0.000000000000000E+000 0.000000000000000E+000 -0.338750000000000 # 0.000000000000000E+000 0.000000000000000E+000 -0.276250000000000 # 0.000000000000000E+000 0.000000000000000E+000 -0.213750000000000 # 0.000000000000000E+000 0.000000000000000E+000 -0.151250000000000 # 0.000000000000000E+000 0.000000000000000E+000 -8.875000000000000E-002 # 0.000000000000000E+000 0.000000000000000E+000 -2.625000000000000E-002 # 0.000000000000000E+000 0.000000000000000E+000 3.625000000000000E-002 # 0.000000000000000E+000 0.000000000000000E+000 9.875000000000000E-002 # 0.000000000000000E+000 0.000000000000000E+000 0.161250000000000 # 0.000000000000000E+000 0.000000000000000E+000 0.223750000000000 # 0.000000000000000E+000 0.000000000000000E+000 0.286250000000000 # 0.000000000000000E+000 0.000000000000000E+000 0.348750000000000 # 0.000000000000000E+000 0.000000000000000E+000 0.411250000000000 # 0.000000000000000E+000 0.000000000000000E+000 0.473750000000000 kpt2 0.000000000000000E+000 0.000000000000000E+000 -0.460416666667 0.000000000000000E+000 0.000000000000000E+000 -0.397916666667 0.000000000000000E+000 0.000000000000000E+000 -0.335416666667 0.000000000000000E+000 0.000000000000000E+000 -0.272916666667 0.000000000000000E+000 0.000000000000000E+000 -0.210416666667 0.000000000000000E+000 0.000000000000000E+000 -0.147916666667 0.000000000000000E+000 0.000000000000000E+000 -0.085416666667 0.000000000000000E+000 0.000000000000000E+000 -0.022916666667 0.000000000000000E+000 0.000000000000000E+000 0.039583333333 0.000000000000000E+000 0.000000000000000E+000 0.102083333333 0.000000000000000E+000 0.000000000000000E+000 0.164583333333 0.000000000000000E+000 0.000000000000000E+000 0.227083333333 0.000000000000000E+000 0.000000000000000E+000 0.289583333333 0.000000000000000E+000 0.000000000000000E+000 0.352083333333 0.000000000000000E+000 0.000000000000000E+000 0.414583333333 0.000000000000000E+000 0.000000000000000E+000 0.477083333333 shiftk2 0.0 0.0 0.0 getden2 1 iscf2 -3 rfphon2 0 tolvrs2 0.0 tolwfr2 4.0d-22 nqpt3 1 qpt3 0.0 0.0 0.008333333333 getwfk3 1 getwfq3 2 kptopt3 3 rfphon3 1 rfatpol3 2 2 rfdir3 1 1 1 tolvrs3 1.0d-9 nqpt 1 getwfk 1 kptopt 3 rfphon 1 rfatpol 2 2 rfdir 1 1 1 tolvrs 1.0d-9 acell 2.8345891875E+01 2.8345891875E+01 4.6284159535E+00 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 xred -4.7289558885E-02 -2.2264737492E-01 2.5000000000E-01 4.7289558885E-02 -2.2264737492E-01 2.5000000000E-01 9.2609827605E-02 -2.0792127431E-01 -2.5000000000E-01 1.6912451528E-01 -1.5232777759E-01 -2.5000000000E-01 1.9713374186E-01 -1.1377587216E-01 2.5000000000E-01 2.2636001049E-01 -2.3826134269E-02 2.5000000000E-01 2.2636001049E-01 2.3826134269E-02 -2.5000000000E-01 1.9713374186E-01 1.1377587216E-01 -2.5000000000E-01 1.6912451528E-01 1.5232777759E-01 2.5000000000E-01 9.2609827605E-02 2.0792127431E-01 2.5000000000E-01 4.7289558885E-02 2.2264737492E-01 -2.5000000000E-01 -4.7289558885E-02 2.2264737492E-01 -2.5000000000E-01 -9.2609827605E-02 2.0792127431E-01 2.5000000000E-01 -1.6912451528E-01 1.5232777759E-01 2.5000000000E-01 -1.9713374186E-01 1.1377587216E-01 -2.5000000000E-01 -2.2636001049E-01 2.3826134269E-02 -2.5000000000E-01 -2.2636001049E-01 -2.3826134269E-02 2.5000000000E-01 -1.9713374186E-01 -1.1377587216E-01 2.5000000000E-01 -1.6912451528E-01 -1.5232777759E-01 -2.5000000000E-01 -9.2609827605E-02 -2.0792127431E-01 -2.5000000000E-01 prtvol 1 ntypat 1 # There are two types of atom znucl 6 # The keyword "znucl" refers to the atomic number of the natom 20 # There are 4 atoms typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 nband 52 ixc 1 # LDA Teter Pe.. parametrization occopt 3 tsmear 0.005 ecut 45.0 # Maximal kinetic energy cut-off, in Hartree ngkpt 1 1 16 nshiftk 1 # Use one copy of grid only (default) shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid iscf 7 # Self-consistent calculation, using algorithm 5 nstep 2000 # Maximal number of SCF cycles diemac 12.0 # Although this is not mandatory, it is worth to diemix 0.5