inp 1.7 KB
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1
strho=F,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
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FLEUR input generated with ASE                                                  
squ any ,invs=F,zrfs=F,invs2=T,jspins=1,l_noco=F,l_J=F
     7.47856168
     7.98710608     7.98710608     1.00000000
wc     non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
    
  4
**********************************
Pb  82   19   12  853  2.100000  0.016000
    
 1,force =T,nlo= 1,llo=  2
  0.000000  0.000000  1.000000  2.000000
**********************************
Ti  22    5    8  517  1.950000  0.023000
    
 1,force =T,nlo= 1,llo=  1
  1.000000  1.000000  0.070000  2.000000
**********************************
O    8    1    6  293  1.350000  0.035000
    
 2,force =T,nlo= 0,llo=
  1.000000  0.000000  0.226000  2.000000
  0.000000  1.000000  0.226000  2.000000
**********************************
O    8    1    6  293  1.350000  0.035000
    
 1,force =T,nlo= 0,llo=
  1.000000  1.000000 -0.792000  2.000000
**********************************
 12.000000 10.000000
vchk=F,cdinf=F,pot8=F,gw=0,gw_neigd=  0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
  8  6  4  4
  1  0
Window # 1
  -1.80000   1.00000  42.00000
   4.50000
gauss=F   0.00331tria=F
  0.000000  0.000000,l_soc=F,spav=F,off=F
frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
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itmax=  1,maxiter= 99,imix= 7,alpha=  0.05,spinf=  2.00
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swsp=F  0.00  0.00  0.00  0.00
lflip=F  1  1  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 111 111 111 111
emin_dos=  -0.50000,emax_dos=   0.50000,sig_dos=   0.01500
nkpt=    1