<div dir="ltr"><div style="text-align: center; clear: both;"><strong><font size="4">Can someome tell me why? I can not figure it out and I tried so many times.</font></strong></div><div style="text-align: center; clear: both;"><br></div><div style="text-align: center; clear: both;"><a style="margin-right: 1em; margin-left: 1em;" href="https://lh3.googleusercontent.com/-4gRMGGRPRYc/Vy_urJCLzcI/AAAAAAAAAAM/chzSb-VkiRIlPFWJcWIwq93KRuorp5XswCLcB/s1600/QQ%25E5%259B%25BE%25E7%2589%258720160509095705.png" target="_blank"><img width="196" height="200" src="https://lh3.googleusercontent.com/-4gRMGGRPRYc/Vy_urJCLzcI/AAAAAAAAAAM/chzSb-VkiRIlPFWJcWIwq93KRuorp5XswCLcB/s200/QQ%25E5%259B%25BE%25E7%2589%258720160509095705.png" border="0"></a></div><div>&GLOBAL<br>  PROJECT al_bulk<br>  RUN_TYPE GEO_OPT<br>  PRINT_LEVEL MEDIUM<br>&END GLOBAL<br>&FORCE_EVAL<br>  METHOD QS<br>  &SUBSYS<br>    &KIND al<br>      BASIS_SET SZV-MOLOPT-SR-GTH-q3<br>      POTENTIAL GTH-PBE-q3<br>    &END KIND<br>    &CELL<br>     A   16.198         0.0000000000         0.000000000<br>     B   0.0000000000         16.198         0.0000000000<br>     C   0.0000000000         0.0000000000         16.198<br>    &END CELL<br>    &TOPOLOGY<br>      COORD_FILE_NAME  POSCAR.cif<br>      COORD_FILE_FORMAT cif<br>    &END TOPOLOGY<br>  &END SUBSYS<br>  &DFT<br>    BASIS_SET_FILE_NAME  BASIS_MOLOPT.MOLOPT<br>    POTENTIAL_FILE_NAME  GTH_POTENTIALS<br>    &QS<br>      EPS_DEFAULT 1.0E-12<br>    &END QS<br>    &MGRID<br>      NGRIDS 5<br>      CUTOFF 300<br>      REL_CUTOFF 60<br>    &END MGRID<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>    &END XC<br>    &SCF<br>      SCF_GUESS ATOMIC<br>      EPS_SCF 1.0E-7<br>      MAX_SCF 200<br>      CHOLESKY INVERSE<br>      &DIAGONALIZATION  T<br>        ALGORITHM STANDARD<br>      &END DIAGONALIZATION<br>      &MIXING  T<br>          METHOD BROYDEN_MIXING<br>          ALPHA   0.5<br>          BETA    1.5<br>          NBROYDEN  8<br>      &END MIXING<br>      &PRINT<br>        &RESTART OFF<br>        &END RESTART<br>      &END PRINT<br>    &END SCF<br>  &END DFT<br>&END FORCE_EVAL<br>&MOTION<br>  &GEO_OPT<br>    TYPE MINIMIZATION<br>    MAX_DR    1.0E-03<br>    MAX_FORCE 1.0E-03<br>    RMS_DR    1.0E-03<br>    RMS_FORCE 1.0E-03<br>    MAX_ITER  200<br>    OPTIMIZER BFGS<br>  &END GEO_OPT<br>&END MOTION</div><div><br></div><div><br></div><div><br></div></div>