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.
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