The ABINIT Users Mailing List ( CLOSED )

[fer@tiziano.phys.washington.edu]

Dear all,

  I'm having a little problem with a calculation of the phonons of Cu. Until 
now, I had been using a 4x4x4 kpoint grid without problem. Now, to do some 
other calculations were I want to have the best possible convergence  for the 
kpoints, I increased the grid to 6x6x6. In this case I find the wollowing 
error for the first  finite qpoint on my grid (0.25,0.00,0.00):

-P-0000   The file Cu.2.o_DS1_WFK cannot be used to start the
-P-0000   present calculation. It was asked that the wavefunctions be 
accurate, but
-P-0000   at least one of the k points could not be generated from a 
symmetrical one.
-P-0000   dksqmax=    4.521687E-04
-P-0000   Action: check your wf file and k point input variables.

I do think the ground state wf is accurate, it converged correctly. After 
trying a lot of different choices (within my range of knowledge, which I 
admit, is not too big :-) I haven't been able to fix the problem. I searched 
the forum archives and found exactly the same question posted around May of 
this year, but it wasn't answered. I hope someone can point me to a fix this 
time.

I'm using the gga fhi psp provided in the abinit website. My version of 
abinit, compiled using PathScale is:

 Version 4.6.2  of ABINIT
 (MPI version, prepared for a P6/Linux computer)

Here is my complete input file, which follows closely the example given in 
the phonons tutorial:
##########################################################################
occopt 4
tsmear 0.03
                                                                              
  
   ndtset  10
                                                                              
  
  getwfk1   0
  kptopt1   1
                                                                              
  
    nqpt1   0
  tolvrs1   1.0d-18
  rfphon1   0
                                                                              
  
     nqpt   1
     qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt4   2.50000000E-01  0.00000000E+00  0.00000000E+00
     qpt5   5.00000000E-01  0.00000000E+00  0.00000000E+00
     qpt6   2.50000000E-01  2.50000000E-01  0.00000000E+00
     qpt7   5.00000000E-01  2.50000000E-01  0.00000000E+00
     qpt8  -2.50000000E-01  2.50000000E-01  0.00000000E+00
     qpt9   5.00000000E-01  5.00000000E-01  0.00000000E+00
     qpt10 -2.50000000E-01  5.00000000E-01  2.50000000E-01

    iscf2   -3
  kptopt2   2
  rfphon2   0
  rfelfd2   2
  tolvrs2   0.0
  tolwfr2   1.0d-22
                                                                              
  
  getddk3   2
  kptopt3   2
  rfelfd3   3
                                                                              
  
   getwfk   1
   kptopt   3
   rfphon   1
  rfatpol   1 1
    rfdir   1 1 1
   tolvrs   1.0d-8

acell 3*6.78780175467
rprim  0.0  0.5  0.5
       0.5  0.0  0.5
       0.5  0.5  0.0
                                                                              
  
ntypat 1
znucl 29
natom 1
typat
 1
xred
   0.0  0.0  0.0
                                                                              
  
nband 12
                                                                              
  
ixc 11
                                                                              
  
ecut   80.0

ngkpt   6  6  6
nshiftk 4
shiftk
        0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
                                                                              
  
iscf     5
nstep   50
##########################################################################

Thanks very much in advance..

Fer.