fcc Cu, self-consistent calculation

As a first example we looked at Cu-bulk using the inp_Cu file found in the 'Examples/Cu_bulk' directory. The following steps had to be performed for this first calculation.

Suppose, we generated in ~/bin an executable inpgen.x as described in Running_Make. Further suppose, there is also an executable fleur.x created for systems with inversion symmetry as described in ImakeFile. Out of a small file inp_Cu, we generated a input-file for FLEUR using the inp-File generator:

~/bin/inpgen.x < inp_Cu

We obtained:

  • an inp-file with all the input parameters used by FLEUR
  • a sym.out file describing the symmetry of our setup.

Since strho=T in the first line of the inp-file, by executing fleur.x we generated a starting density.

~/bin/fleur.x

This gave:

  • a cdn1 file with the density
  • an enpara file with starting values for the energy parameters
  • a kpts file with 182 k-points

Now, we set strho=F in the first line of the inp-file. Then we run ~20 iterations until the system converged. Here we looked at the out file, monitored the distance of the charge density to check the convergence.

This is the inp_Cu file:

Cu fcc                            ! some comment

&input film=f /                   ! bulk calculation

&lattice latsys='cF' a0=6.82 /    ! cubic face-centered
                                  ! lattice const. in a.u.
1                                 ! Number of atoms
29 0.0 0.0 0.0                    ! Z & position

and the correspronding inp-file:

strho=T,film=F,dos=F,isec1=99,ndir= 0,secvar=F
Cu fcc                                                                          
any any ,invs=T,zrfs=F,invs2=F,jspins=1,l_noco=F
    .00000   3.41000   3.41000
   3.41000    .00000   3.41000
   3.41000   3.41000    .00000    .00000   1.00000
pbe    non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng= -.100D-11
iggachk=0,idsprs0=0,idsprsl=0,idsprsi=0,idsprsv=0
 1
**********************************
Cu  29    7    8  565  2.350000   .021000

 1,force =F,nlo= 0,llo=
   .000000   .000000   .000000  2.000000
**********************************
 10.200000  8.500000
vchk=F,cdinf=F,pot8=F
lpr=0,form66=F,l_f=F,eonly=F,eig66=F
 6
  1  0
Window # 1
   -.80000   1.00000  11.00000
  3.40000
gauss=F    .00100tria=F
    .00000    .00000,l_soc=F
frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F
itmax= 9,maxiter= 99,imix= 7,alpha=   .05,spinf=  2.00
swsp=F   .00
lflip=F  1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0      .00      .00      .00      .00,nstm=0,tworkf=   .000000

iplot=F,score=F,plpot=F
  0   .000000   .000000,nnne=  0,pallst=F
xa=   2.00000,thetad= 330.00000,epsdisp=    .00001,epsforce=    .00001
relax 001
emin_dos=   -.50000,emax_dos=    .50000,sig_dos=    .01500
nkpt=   57