inp 1.34 KB
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strho=T,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
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Fe fcc 2-atom uc                                                                
squ any ,invs=T,zrfs=T,invs2=T,jspins=2,l_noco=t,l_J=F
     4.82246838
     6.82000000     6.82000000     1.00000000
pbe    non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
    
  2
**********************************
Fe  26    7    8  565  2.350000  0.021000
    
 1,force =T,nlo= 0,llo=
  0.000000  0.000000  0.000000  4.000000
**********************************
Fe  26    7    8  565  2.350000  0.021000
    
 1,force =T,nlo= 0,llo=
  2.000000  2.000000  2.000000  4.000000
**********************************
 10.200000  8.500000
vchk=F,cdinf=F,pot8=F,gw=0,gw_neigd=  0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
  6  6
  1  0
Window # 1
  -0.80000   1.00000  16.00000
   3.40000 =kmax
gauss=F   0.00100tria=F
  0.000000  0.000000,l_soc=F,spav=F,off=F
frcor=F,slice=F,ctail=f,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
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itmax= 20,maxiter= 99,imix= 7,alpha=  0.05,spinf=  2.00
33 34 35 36
swsp=F  2.20  2.20
lflip=F  1  1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0     0.00     0.00     0.00     0.00,nstm=0,tworkf=  0.000000
 
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iplot=F,score=F,plpot=F,band=F
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  0  0.000000  0.000000,nnne=  0,pallst=F
xa=   2.00000,thetad= 330.00000,epsdisp=   0.00001,epsforce=   0.00001
relax 111 111
emin_dos=  -0.50000,emax_dos=   0.50000,sig_dos=   0.01500
nkpt=  5