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[James Johns <jej7x@xenon.cchem.berkeley.edu>]

oops, I forgot to attatch the input file.  Here it is.  Thanks again# Crystalline Magnesium surface
# Computation of Mg/Ag band structure, only 3 layers of AG, 1 of Mg
ndtset 2
#Definition of occupation numbers
occopt 4
tsmear 0.04
nband 18
#nband2 35
#nband3 45
#nband4 55
#nband5 65
#Definition of the k-point grids
kptopt 1          # Option for the automatic generation of k points,taking
                  # into account the symmetries
#ngkpt1  4 4 4
#ngkpt4  10 10 10
ngkpt  6 6 1 
#ngkpt3  8 8 8
#ngkpt5  10 10 10
nshiftk 1
shiftk  0.5 0.5 0.5
#        0.0 0.5 0.5
prtden 1
#optcell 9
#ecutsm 0.5
#dilatmx 1.2
#Definition of the unit cell
acell 5.92 5.92 157.50 #(50angstroms in z)13.38bohr==3 layers of ag spacing  
rprim 1.0 0.0 0.0 
       0.5, 0.866025403784439, 0.0
       0.0 0.0 1.0
#Precondition the SCF Cycle     
iprcel 45

#ionmov 2
#tolmfx 1d-5
#ntime 25
#getwfk -1
#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 12           # The keyword "znucl" refers to the atomic number of the 
                  # possible type(s) of atom. The pseudopotential(s) 
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Aluminum
                         

#Definition of the atom 
natom 10 #Only 4 atoms
typat 1 1 1 1 1 1 1 1 1 1 #3ag 1 mg


xangst    0  0  0.0000000000E+00
              1.5663952362E+00  9.0435871130E-01  2.5246960059E+00
              0                   0               5.0493920118E+00
              1.5663952362E+00  9.0435871130E-01  7.5740880177E+00
              0                  0                10.07
              1.5663952362E+00  9.0435871130E-01  12.57
              0                   0               15.07
              1.5663952362E+00  9.0435871130E-01  17.57
              0                  0                20.07
              1.5663952362E+00  9.0435871130E-01  22.57  
#xangst   0.0000000000E+00  0.0000000000E+00 -1.1189870342E-01
#              1.4367161273E+00  8.2948844286E-01  2.2255927535E+00
#              2.8734322546E+00  1.6589768857E+00  4.5922645816E+00
#              0.0000000000E+00  0.0000000000E+00  7.0323813013E+00
#xangst2   0.0000000000E+00  0.0000000000E+00 -1.1189870342E-01
#              1.4367161273E+00  8.2948844286E-01  2.2255927535E+00
#              2.8734322546E+00  1.6589768857E+00  4.5922645816E+00
#              0.0000000000E+00  0.0000000000E+00  7.1323813013E+00
#xangst3   0.0000000000E+00  0.0000000000E+00 -1.1189870342E-01
#              1.4367161273E+00  8.2948844286E-01  2.2255927535E+00
#              2.8734322546E+00  1.6589768857E+00  4.5922645816E+00
#              0.0000000000E+00  0.0000000000E+00  7.2323813013E+00
#xangst4   0.0000000000E+00  0.0000000000E+00 -1.1189870342E-01
#              1.4367161273E+00  8.2948844286E-01  2.2255927535E+00
#              2.8734322546E+00  1.6589768857E+00  4.5922645816E+00
#              0.0000000000E+00  0.0000000000E+00  7.3323813013E+00

#Exchange-correlation functional
ixc 7             #Some version of LDA

#Definition of the planewave basis set
ecut  25.0         # Maximal kinetic energy cut-off, in Hartree
#ecut2  20.0
#ecut3 25.0
#ecut4 30.0
#ecut5 50.0

#Definition of the SCF procedure
nstep 40          # Maximal number of SCF cycles
toldfe 1.0d-6     

#chkprim 0

Dataset 2 : Band Structure
iscf2 -2
getden2 -1
kptopt2 -2
ndivk2 19 30 
kptbounds2 0.5 1.0 0.0 #Kbar point
           0.0 0.0 0.0 #Gammabar point
           1.0 0.0 0.0 #Gamma bar via Mbar
tolwfr2 1.0d-12
enunit2 1