MgO conventional cell

We need the input file

mgo_sto3g.d12 

MgO bulk
CRYSTAL
0 0 0
 225
4.21
2
 12 0.    0.    0.
  8 0.5   0.5   0.5
END
12 3
1 0 3  2.  0.
1 1 3  8.  0.
1 1 3  2.  0.
8 2 
1 0 3  2.  0.
1 1 3  6.  0.
99   0
END
SHRINK
8 8
END

 

Calculation

/crystal-tutorials/MgO bulk> crystal < mgo_sto3g.d12 |tee out

 

 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG        TELAPSE        4.58 TCPU        4.22
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
  11.2227052   8.7772948
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE        4.58 TCPU        4.22
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE        5.20 TCPU        4.83
 +++ ENERGIES IN A.U. +++
 ::: EXT EL-POLE                                  -4.6909136928670E+02
 ::: EXT EL-SPHEROPOLE                             3.9644200666345E+00
 ::: BIELET ZONE E-E                               5.1161975744535E+02
 ::: TOTAL E-E                                     4.6492808225283E+01
 ::: TOTAL E-N + N-E                              -5.1175574532716E+02
 ::: TOTAL N-N                                    -7.3084276676762E+01
 ::: KINETIC ENERGY                                2.6712907002883E+02
 ::: TOTAL   ENERGY                               -2.7121814374982E+02
 ::: VIRIAL COEFFICIENT                            9.9240439326826E-01
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE        5.22 TCPU        4.85
 CYC   7 ETOT(AU) -2.712181437498E+02 DETOT -1.04E-09 tst  2.38E-10 PX  3.28E-04

 == SCF ENDED - CONVERGENCE ON ENERGY      E(AU) -2.7121814374982E+02 CYCLES   7

 TOTAL ENERGY(HF)(AU)(   7) -2.7121814374982E+02 DE-1.0E-09 tst 2.4E-10 PX 3.3E-04
 EIGENVECTORS IN FORTRAN UNIT 10
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END         TELAPSE        5.29 TCPU        4.93
 EEEEEEEEEE TERMINATION  DATE 16 08 2022 TIME 19:02:45.5