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[a.cote@ucl.ac.uk]

Dear Michel, 

Here's my input file, I tried to make it as short as possible.
Datasets after number 3, also have trouble converging, I just found out.
This is primarily an MPI communicators problem, (I can only do one dataset
at a time) but if anyone sees any mistakes in the input file that cause 
trouble converging, please comment. 
("Potential-based CG line minimization not converged after 13 restarts.
  Action : read the eventual warnings about lack of convergence.
  Some might be relevant. Otherwise, raise nband.")

I tried to follow the tutorial example, and I have already used this 
format to successfully calculate phonon dispersion relations on 
a different system.

ndtset 22

#Ground state calculation
 getwfk1   0
 kptopt1   1             # Automatic generation of k points, taking
                          # into account the symmetry
 nqpt1     0
 toldfe1   1.0d-10       # SCF stopping criterion
 rfphon1   0

#Q vectors for all datasets

     nqpt   1            # One qpt for each dataset (only 0 or 1 allowed)
                         # This is the default for all datasets and must
                         #  be explicitly turned off for dataset 1.
     qpt2        0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt3        0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt4        3.33333333E-01  0.00000000E+00  0.00000000E+00
...............................
     qpt22       -3.33333333E-01  3.33333333E-01  5.00000000E-01

#Response Function calculation : d/dk
 rfelfd2   2             # Activate the calculation of the d/dk perturbation
 rfphon2    0            # Cancel default
 kptopt2   2             # Automatic generation of k points,
                          # using only the time-reversal symmetry to decrease
                          # the size of the k point set.
   iscf2  -3             # The d/dk perturbation must be treated
                          # in a non-self-consistent way
 toldfe2   0.0           # Cancel default for d/dk
 tolwfr2   1.0d-22       # Must use tolwfr for non-self-consistent 
calculations
                          # Here, the value of tolwfr is very low.

#Response Function calculation : electric field perturbation and phonons
 rfelfd3   3             # Activate the calculation of the electric field 
perturbation

 getddk3   2             # Uses as input ddk wfs the output of the dataset 2

 kptopt3   2             # Automatic generation of k points,
                          # using only the time-reversal symmetry to decrease
                          # the size of the k point set
#Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all 
datasets)
getwfk   1
kptopt   3
rfphon   1
rfatpol  1 8
rfdir    1 1 1
toldfe   5.0d-8

# Common variables
 iscf   5
#spin related quantities (only second dataset)
 spinat   0.0 0.0 0.0
         ........
          0.0 0.0 2.0
 nsppol   2
#generate the total density of states in both cases

 acell  9.08 9.08 4.54
 ecut   65.0
  natom   8
  nband   50
  ngkpt   6 6 12
nshiftk   1
  nstep   100
 ntypat   2
 occopt   3
 shiftk   0.5 0.5 0.5
 tsmear   0.01
  typat   1 7*2
   xred   0.0  0.0  0.0
           ......
          3/4  1/4  1/4
 znucl    14 26 26 26 26 26 26 26  #Si and Fe

Thank you for your comments!!

Alex


>Hello Alex,

>Can you post your input file?

>Michel