README.md

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-# Input files repository for QDD

for005

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+'na9p'

for005.na9p

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+&GLOBAL
+nelect=8,nion=9,numspin=2,nspdw=4,
+dx=0.8,kxbox=72,kstate=8,
+b2occ=0.0,deocc=0.1,
+ifsicp=2,ipsptyp=1,
+&END
+
+&STATIC
+occmix=1D0,
+e0dmp=1.1,epswf=0.5,
+epsoro=1.0e-9,
+ismax=0,tstat=.T.,
+ifhamdiag=20,
+isaves=10,
+&END
+
+&DYNAMIC
+irest=0,
+centfx=0.0,centfy=0.0,centfz=0.0,
+dt1=0.1,ionmdtyp=2
+nabsorb=6,
+itmax=1000,
+jdip=10,jesc=10,jpos=10,jforce=10,
+jinfo=10,jdip=10,jvel=10,
+jenergy=10,jstinf=10,
+jnorms=10,jquad=10,
+itft=3, deltat=36.0, tnode=0.025,
+e1x=0.0, e1y=0.0, e1z=0.0,
+omega=0.7, e0=0.0,
+&END
+
+
+&PERIO
+&END

for005ion.na9p

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+   4.5212      -1.5412       3.6610    11     xyz     1.     1
+   1.5412       4.5211       3.6610    11     xyz     1.     1
+  -1.5412      -4.5211       3.6610    11     xyz     1.     1
+  -4.5211       1.5412       3.6610    11     xyz     1.     1
+   4.3592       2.1428      -1.9822    11     xyz     1.     1
+   2.1427      -4.3592      -1.9821    11     xyz     1.     1
+  -4.3593      -2.1427      -1.9822    11     xyz     1.     1
+  -2.1428       4.3593      -1.9822    11     xyz     1.     1
+  6.92613E-05 -5.51499E-05  -6.7127    11     xyz     1.     1
+