# Crystalline PEI.2H2O 
#
# Computation of the band structure.
# First, a SCF density computation, then a non-SCF band structure calculation.

ndtset 2

#Dataset 1 : usual self-consistent calculation
kptopt1 1          
iscf1 3
ngkpt1  2 2 2
prtden1 1         
toldfe1 1.0d-5
prtgeo1 1

#Dataset 2 : the band structure
iscf2    -2
getden2  -1
kptopt2  -3
nband2   44
ndivk2   10 12 17      
kptbounds2  0 0 0.5
0 0 0  
0 0.5 0  
-0.5 0.5 0
-0.5 0 0
-0.5 0 0.5
-0.5 0.5 0.5
0 0.5 0.5

tolwfr2  1.0d-12
enunit2  1

#Definition of the unit cell
spgroup 15
#spgaxor 1
#spgorig 1
brvltt -1
acell 13.26 4.61 7.36 angstrom
angdeg 90 101 90
#chkprim 0

#Definition of the atom types
ntypat 4           
zatnum 1 6 7 8
natom 38
natrd 10           
type 2 3 4 1 1 1 1 1 1 1
xred
 -0.014124460846      0.902782142398      0.073557427271
  0.000000000000      0.056297381942      0.250000000000
  0.153069712666      0.431300901843      0.321759751220
  0.033450613916      0.699682235568      0.087578675514
  0.902276750100      0.855598872979      0.027584590220
  0.128417131021      0.544117822582      0.428862758835
  0.069563285231      0.221313831119      0.268472385921
  0.227089738239      0.292869050642      0.441757804434
  0.330621809286      0.328805136596      0.266551950361
  0.184675654967     -0.022802186999      0.215283696488

#Definition of the planewave basis set
ecut 8.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 100          
diemac 40.0
diemix 0.5

#Optimization of the lattice parameters
optcell 2
ionmov  3
ntime  200
dilatmx 1.5
ecutsm  0.5

