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my input file


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  • From: "张�s" <zhangting1980323@gmail.com>
  • To: forum@abinit.org, "Xavier Gonze" <gonze@pcpm.ucl.ac.be>
  • Subject: my input file
  • Date: Fri, 16 Feb 2007 19:35:50 +0800
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Sorry, my input file is here. It will break down in dataset 3, when reading WFQ or WFK files. The ecut is set to 1.0 Ha, for a quick test.
-----------------------------------------------------------------------


   ndtset   3
#Set 1 : ground state self-consistency

#  irdwfk1   1
  getwfk1   0
  kptopt1   1            # Automatic generation of k points, taking
                         # into account the symmetry
    nqpt1   0            # Cancel default
  tolvrs1   4.0d-18      # SCF stopping criterion (modify default)
  rfphon1   0            # Cancel default
  prtden1   1
######################################################################## Q1
#set 2 : non-self calculation fot K (k+q)
 
  kptopt2   3
  nqpt2     1
  qpt2      0.0 0.0 0.36                #-0.33333333E+00  0.66666667E+00  0.00000000E+00
#  shiftk2   0.0 0.0 0.063281250                #- 0.33333333E+00  0.66666667E+00  0.50000000E+00
  getden2   1
  iscf2    -3
  rfphon2   0  
  tolvrs2   0.0
  tolwfr2   4.0d-22

#Sets 5 : Finite-wave-vector phonon calculations (defaults for all datasets)
 
  nqpt3     1
   qpt3     0.0 0.0 0.36                #-0.33333333E+00  0.66666667E+00  0.00000000E+00
  getwfk3    1
  getwfq3    2
  kptopt3    3
  rfphon3    1
 rfatpol3    2 6
   rfdir3    1 1 1
  tolvrs3    1.0d-9
#######################################################################
#Common input variables
  
#     nqpt   1
#   getwfk   1
#   kptopt   3
#   rfphon   1
#  rfatpol   2 6
#    rfdir   1 1 1
#   tolvrs   1.0d-9

##################################################
acell   2.8345891875E+01  2.8345891875E+01  4.6286641047E+00

rprim 1.0  0.0  0.0
      0.0  1.0  0.0
      0.0  0.0  1.0

xred         -4.7282657355E-02 -2.2262741680E-01  2.5000000000E-01
              4.7282657355E-02 -2.2262741680E-01  2.5000000000E-01
              9.2603660415E-02 -2.0790105486E-01 -2.5000000000E-01
              1.6910716567E-01 -1.5231565077E-01 -2.5000000000E-01
              1.9711685495E-01 -1.1376312154E-01  2.5000000000E-01
              2.2633888965E-01 -2.3826521875E-02  2.5000000000E-01
              2.2633888965E-01  2.3826521875E-02 -2.5000000000E-01
              1.9711685495E-01  1.1376312154E-01 -2.5000000000E-01
              1.6910716567E-01  1.5231565077E-01  2.5000000000E-01
              9.2603660415E-02   2.0790105486E-01  2.5000000000E-01
              4.7282657355E-02  2.2262741680E-01 -2.5000000000E-01
             -4.7282657355E-02  2.2262741680E-01 -2.5000000000E-01
             -9.2603660415E-02  2.0790105486E-01   2.5000000000E-01
             -1.6910716567E-01  1.5231565077E-01  2.5000000000E-01
             -1.9711685495E-01  1.1376312154E-01 -2.5000000000E-01
             -2.2633888965E-01  2.3826521875E-02 -2.5000000000E-01
             -2.2633888965E-01 -2.3826521875E-02  2.5000000000E-01
             -1.9711685495E-01 -1.1376312154E-01  2.5000000000E-01
             -1.6910716567E-01 -1.5231565077E-01 -2.5000000000E-01
             - 9.2603660415E-02 -2.0790105486E-01 -2.5000000000E-01

 
mkmem    0
    
prtvol   1
ntypat   1         # There are two types of atom
znucl   6         # The keyword "znucl" refers to the atomic number of the
natom   20         # There are 4 atoms
typat   1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1   # The first is of type 1 (Al), the second is of type 2 (As).
nband  52
ixc   1             # LDA Teter Pe..  parametrization
occopt   3
tsmear   0.001
ecut   1.0           # Maximal kinetic energy cut-off, in Hartree
ngkpt   1  1  16
nshiftk   1              # Use one copy of grid only (default)
shiftk   0.0 0.0 0.5    # This gives the usual fcc Monkhorst-Pack grid
iscf   7          # Self-consistent calculation, using algorithm 5
nstep   1        # Maximal number of SCF cycles
diemac   12.0        # Although this is not mandatory, it is worth to
diemix   0.5

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  • my input file, 张�s, 02/18/2007

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