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[yunhee.chang@kriss.re.kr]

Dear Abinit users,

I'm calculating Indium metals on Si(111) surface.

When I relaxed atomic structure using conjugate gradient method (ionmov=4),
the potential redisdual of optimizaing steps of electrons and ions 
does not converged until step 100.
But when their optimizing of electrons's step, they are converged.
Finally, my system is relaxed below force crieterion,
but I'm not sure this relxation is reliable.
Would you give me any comments?

I attatch the converged total energy results and input files below.

With regards,
Yunhee Chang


----------------------------------------------------------------------
output results
     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT 35  -346.89945793331     1.885E-10 4.778E-05 5.489E-01 5.428E-07 
3.618E-04
 ETOT100  -346.89962118617     1.407E-05 1.376E-05 2.251E+02 4.818E-04 
7.088E-04
 ETOT 12  -346.89964060243    -1.164E-10 9.287E-06 1.255E-03 5.543E-07 
4.038E-04
 ETOT100  -346.89988157931    -8.015E-07 1.053E-07 8.024E+01 4.988E-05 
4.258E-04
 ETOT 12  -346.89988557675    -4.218E-09 3.999E-08 1.619E-03 1.788E-06 
5.224E-04
 ETOT100  -346.89994947042    -6.810E-08 1.509E-08 3.075E+02 4.633E-05 
5.980E-05
 ETOT  8  -346.89994975811    -1.004E-10 5.036E-09 3.480E-04 6.612E-07 
3.679E-05
 ETOT100  -346.89995255562    -1.485E-08 5.632E-11 6.432E-01 5.627E-06 
8.481E-06
 ETOT  4  -346.89995255831    -5.821E-11 4.514E-11 9.717E-05 2.350E-07 
8.259E-06

----------------------------------------------------------------------------
input
# Si(111)-4x2shear: 5BL.oblique relaxed coord. (ec=12Ha, 32kpt) 3BL slab
# A first step of atomic relaxation and total energy
 
# Definition of occupation number
  occopt 3
  tsmear 0.0007
 
  nband 160
 
#Definition of the unit cell
  acell  2.105671378027334         3.647129810786902         1.488934510353547
  rprim  12.00000000000000         0.000000000000000         0.000000000000000
         0.000000000000000         4.000000000000000         0.000000000000000
         0.000000000000000         0.000000000000000         40.00000000000000
  chkprim 0                # This input variable allows to use non-primitive 
unit
                         # cells. Please, do not use it in other cases,
                         # you might miss a primitive cell, faster to handle.
 
#Definition of the atom types
  ntypat 4          # There is only one type of atom
  znucl 49 14 14 1  # 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 atoms
natom 68          # There are two atoms in this doubled cell
typat 8*1 4*2 48*3 8*4    # These atoms are of type 1, that is, Aluminum
 
#Define the methodology to find the minimum
  ionmov  4              # Use the conjugate gradient algorithm
  ntime   30             # Maximum number of Broyden "timesteps"
  tolmxf  2.3d-5         # Stopping criterion for the geometry optimization : 
when
                       # the residual forces are less than tolmxf, the Broyden
                       # algorithm can stop
 natfix   24            # Fix the position of two symmetry-equivalent atoms
                       #  in doing the structural optimization
 iatfix   45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 
67 68
                       # Choose atoms 1 and 2 as the fixed atoms 
        8.41031   3.64470  23.91141
       14.73345  -0.00124  23.81655
       21.07711 -10.94953  23.91245
        4.24651  10.94301  22.28922
       10.51461   7.28971  22.35486
       16.86054  -3.64165  22.34345
       23.11061  -7.29434  22.32274
        4.24141   3.65232  22.28676
       10.51219  -0.00144  22.36124
       16.86373   3.64511  22.34649
       23.11545  -0.00726  22.31846
        4.21134   3.64713  17.86721
       10.52836   0.00000  17.86721
       16.84537   3.64713  17.86721
       23.16239   0.00000  17.86721
        4.21134  -3.64713  17.86721
       10.52836  -7.29426  17.86721
       16.84537  -3.64713  17.86721
       23.16239  -7.29426  17.86721
        0.00000   3.64713  16.37828
        6.31701   0.00000  16.37828
       12.63403   3.64713  16.37828
       18.95104   0.00000  16.37828
        0.00000  -3.64713  16.37828
        6.31701  -7.29426  16.37828
       12.63403  -3.64713  16.37828
       18.95104  -7.29426  16.37828
        0.00000   3.64713  13.60886
        6.31701   0.00000  13.60886
       12.63403   3.64713  13.60886
       18.95104   0.00000  13.60886
        0.00000  -3.64713  13.60886
        6.31701  -7.29426  13.60886
       12.63403  -3.64713  13.60886
       18.95104  -7.29426  13.60886
       
 getwfk -1
        
#Definition of the k-point grids
#kptopt 1          # Option for the automatic generation of k points, taking
                                                                              
          77,9          68%
#Definition of the k-point grids
#kptopt 1          # Option for the automatic generation of k points, taking
#ngkpt  4 8 1
#nshiftk 1
#shiftk  0.5 0.5 0.0
 kptopt 0
 nkpt 8
       kpt    1.25000000E-01  6.25000000E-02  0.00000000E+00
              3.75000000E-01  6.25000000E-02  0.00000000E+00
              1.25000000E-01  1.87500000E-01  0.00000000E+00
              3.75000000E-01  1.87500000E-01  0.00000000E+00
              1.25000000E-01  3.12500000E-01  0.00000000E+00
              3.75000000E-01  3.12500000E-01  0.00000000E+00
              1.25000000E-01  4.37500000E-01  0.00000000E+00
              3.75000000E-01  4.37500000E-01  0.00000000E+00
 
#Exchange-correlation functional
ixc 11            # GGA Perdew-Burke-Ernzerhof GGA functional
 
#Definition of the planewave basis set
ecut 16.0         # Maximal kinetic energy cut-off, in Hartree
ngfft 96 60 216
 
#Definition of the SCF procedure
nstep 100         # Maximal number of SCF cycles
toldff 2.3d-6
#tolvrs 1.0d-6
 
diemac 12.0
 
#wfoptalg 1
#nbdblock 2
 
prtden 1
prtdos 1
prtgeo 1
prtwf 1

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