inp 1.51 KB
Newer Older
Gregor Michalicek's avatar
Gregor Michalicek committed
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
strho=F,film=F,dos=T,isec1= 99,ndir=-1,secvar=F
TiO2 Rutile                                                                     
squ any ,invs=T,zrfs=T,invs2=T,jspins=1,l_noco=F,l_J=F
     8.68140538
     5.59170190     5.59170190     1.00000000
pw91   non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
    
  2
**********************************
Ti  22    5    8  757  2.280000  0.015000
    
 2,force =T,nlo= 1,llo=  1
  0.000000  0.000000  0.000000  4.000000
  2.000000  2.000000  2.000000  4.000000
**********************************
O    8    1    6  429  1.290000  0.024000
    
 4,force =T,nlo= 0,llo=
  0.612000  0.612000  0.000000  2.000000
 -0.612000 -0.612000  0.000000  2.000000
  0.388000 -0.388000  1.000000  2.000000
 -0.388000  0.388000  1.000000  2.000000
**********************************
  9.000000  8.000000
vchk=F,cdinf=F,pot8=F,gw=0,gw_neigd=   0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=F
  6  4
  1  0
Window # 1
  -1.80000   1.00000  44.00000
   3.80000 =kmax
gauss=F   0.00100tria=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
itmax=  1,maxiter= 99,imix= 7,alpha=0.0500,spinf=  2.00
swsp=F  0.00  0.00
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
 
41
iplot=F,score=F,plpot=F,band=F
Gregor Michalicek's avatar
Gregor Michalicek committed
42 43 44 45 46
  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=    3