How to do a SCF calculation of Copper

 

To download and install the Abinit code click on the following link:

 How to download and install Abinit code

 

To do a SCF calculation we need 2 input files and  a pseudopotential

algerien1970@linux-ml0a:~/abinitio/abinit-tutorials/Copper_SCF> ls
Cu_scf.files  Cu_scf.in  Cu.psp8 

 

Cu_scf.in

ndtset 1

# Dataset : SCF calculation

kptopt1 1
ngkpt1 9 9 9
nshiftk1 1
shiftk1 0 0 0
prtden1 1
toldfe1 1.0d-6 eV

# Common parameters

acell 6.67799997571 6.67799997571 6.67799997571
rprim
     -0.500000000  0.000000000  0.500000000
      0.000000000  0.500000000  0.500000000
     -0.500000000  0.500000000  0.000000000

ntypat 1
znucl  29
ecut 550 eV
occopt 3


natom 1
typat  1
xred
  0  0  0

 Cu.scf.files

Cu_scf.in
Cu_scf.out
none
Cu
tmp
Cu.psp8

 

Pseudopotential 

/Copper_SCF> curl -O http://www.pseudo-dojo.org/pseudos/nc-sr-04_pbe_standard/Cu.psp8.gz

/Copper_SCF> gunzip Cu.psp8.gz

 

SCF calculation

/Copper_SCF> abinit < Cu_scf.files |tee Cu_scf.log

 

Results are in Cu_scf.out file

 

--------------------------------------------------------------------------------
 Components of total free energy (in Hartree) :

    Kinetic energy  =  8.12879030405724E+01
    Hartree energy  =  4.98673496633618E+01
    XC energy       = -2.26732856151006E+01
    Ewald energy    = -1.23924469509983E+02
    PspCore energy  =  5.52772510398257E+00
    Loc. psp. energy= -1.48006102631826E+02
    NL   psp  energy= -2.94539079341114E+01
    >>>>> Internal E= -1.87374787883104E+02

    -kT*entropy     = -6.68688604671834E-02
    >>>>>>>>> Etotal= -1.87441656743572E+02

 Other information on the energy :
    Total energy(eV)= -5.10054687300368E+03 ; Band energy (Ha)=  -1.9809031066E+01
--------------------------------------------------------------------------------

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  9.57900011E-02  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  9.57900011E-02  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  9.57900011E-02  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure= -2.8182E+03 GPa]
- sigma(1 1)=  2.81823866E+03  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  2.81823866E+03  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  2.81823866E+03  sigma(2 1)=  0.00000000E+00

== END DATASET(S) ==============================================================
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