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hisap-nano

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ndtset 2

#Optimization of the lattice parameters
optcell1 1
ionmov1  3
ntime1  10
dilatmx1 1.05
ecutsm1  0.5

#Definition of the k-point grids
kptopt1 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
nshiftk1 1       # These shifts will be the same for all hcp grids
shiftk1 0.0 0.0 0.5
ngkpt1  6 6 6
prtden1 1

#Dataset 2 : the band structure
iscf2  -2
getden2  -1
kptopt2  -3
nband2 24
ndivk2   15 15 15 15  15   
kptbounds2  0.0  0.0  0.5 # A point
            0.0  0.0  0.0 # Gamma point
            0.5  0.0  0.0 # M point
            2/3  1/3  0.0 # K point
            2/3  1/3  0.5 # H point
            1.0  1.0  1.0 # Gamma point in another cell.
                       
tolwfr2  1.0d-12
enunit2  1             # Will output the eigenenergies in eV
prtdos2 2
prtdos2 3

#Definition of the unit cell
acell 8.4776  8.4776  13.2906  #in bohr atomic unit
angdeg 90.0000 90.0000 120.0000

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 4          # 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 Silicon.

#Definition of the atoms
chkprim 0
natom 16           # There are 16 atoms
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
xred
0.16667   0.33333   0.12500   
0.33333   0.16667   0.37500   
0.66667   0.33333   0.12500   
0.83333   0.16667   0.37500   
0.16667   0.83333   0.12500   
0.33333   0.66667   0.37500   
0.66667   0.83333   0.12500   
0.83333   0.66667   0.37500   
0.16667   0.33333   0.62500   
0.33333   0.16667   0.87500   
0.66667   0.33333   0.62500   
0.83333   0.16667   0.87500   
0.16667   0.83333   0.62500   
0.33333   0.66667   0.87500   
0.66667   0.83333   0.62500   
0.83333   0.66667   0.87500   

#Definition of the planewave basis set

ecut 10.0        # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure

nstep 15          # Maximal number of SCF cycles
toldfe 1.0d-8     # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)
                  # This value is way too large for most realistic studies of materials
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souledge

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hisap-nano

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hisap-nano

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hisap-nano: »ØÌûÖö¥ 2011-12-18 12:21:05
hisap-nano: È¡ÏûÖö¥ 2011-12-19 04:39:17
°ßÖñ£¬Õæ¶Ô²»Æ𣬻¹ÒªÏòÄúÇë½Ì£¬ÎÒÐÞ¸ÄÁËinputÎļþºó£¬³ÌÐòÄܳö½á¹û£¬ÎÒÓÃabinitbandstructuremaker È¥»­ÄÜ´ø£¬½á¹ûÌáʾËãÄÜ´øµÄÊý×é²»ÍêÕû£¬Äú°ïÎÒ¿´¿´ÊÇÔõô»ØʺÃÂð£¬ÏÈлÁË£¡
input file
ndtset 2

#Optimization of the lattice parameters
optcell1 1
ionmov1 3
ntime1 10
dilatmx1 1.05
ecutsm1 0.5

iscf1 5
nstep1 10
toldfe1 1.0d-8

#Definition of the k-point grids
kptopt1 1
nshiftk1 1
shiftk1 0.0 0.0 0.5
ngkpt1 6 6 6
prtden1 1


#Dataset 2 : the band structure
iscf2 -2
nstep2 50
getden2 -1

kptopt2 -5 # the absolut value represent the segments

ndivk2 15 15 15 15 15 # 15, 15, 15, 15 and 15 divisions of the 5 segments, delimited by 6 points.
kptbounds2
0.0 0.0 0.5
0.0 0.0 0.0
0.5 0.0 0.0
1/3 1/3 0.0
1/3 1/3 0.5
1.0 1.0 1.0

tolwfr2 1.0d-12
enunit2 1




#Definition of the unit cell
acell 8.4776 8.4776 13.2906
rprim 1.0 0.0 0.0
-0.5 sqrt(0.75) 0.0
0.0 0.0 1.0

#Definition of the atom types
ntypat 1
znucl 4

#Definition of the atoms
chkprim 0
natom 16 # There are 16 atoms
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
xred
0.16667 0.33333 0.12500
0.33333 0.16667 0.37500
0.66667 0.33333 0.12500
0.83333 0.16667 0.37500
0.16667 0.83333 0.12500
0.33333 0.66667 0.37500
0.66667 0.83333 0.12500
0.83333 0.66667 0.37500
0.16667 0.33333 0.62500
0.33333 0.16667 0.87500
0.66667 0.33333 0.62500
0.83333 0.16667 0.87500
0.16667 0.83333 0.62500
0.33333 0.66667 0.87500
0.66667 0.83333 0.62500
0.83333 0.66667 0.87500

#Definition of the planewave basis set

ecut 10.0

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2 dataset(s) detected
the last dataset is not completed and will be ignored
Traceback (most recent call last):
  File "AbinitBandStructureMaker.py", line 1012, in ?
    dico[k] = '{l%s}' %ctrl.alphabet[L]
KeyError: 27
5Â¥2011-12-18 12:20:28
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