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[Pascal Boulet <pascal.boulet@univ-provence.fr>]

Dear all,

Sorry for this lengthy post...

We are using the "automatic" DS facilities to compute phonon bands 
structure of Mg2Si with version 5.7.3 of ABINIT. First of all, it was 
working fine with version 5.4.4. Now it seems that the q-points are not 
updated from one DS to the next, i.e. perturbations are all calculated 
for the gamma point. I compared the DDB files and they look the same.

Here is the input file followed by some pieces of the output:

  ndtset   10

#Set 1 : ground state self-consistency
 getwfk1   0            # Cancel default
 kptopt1   1            # Automatic generation of k points
   nqpt1   0            # Cancel default
 tolvrs1   1.0d-18      # SCF stopping criterion (modify default)
 rfphon1   0            # Cancel default

#Q vectors for all datasets
    nqpt   1  
    kpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
    kpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00
    kpt4   2.50000000E-01  0.00000000E+00  0.00000000E+00
    kpt5   5.00000000E-01  0.00000000E+00  0.00000000E+00
    kpt6   2.50000000E-01  2.50000000E-01  0.00000000E+00
    kpt7   5.00000000E-01  2.50000000E-01  0.00000000E+00
    kpt8  -2.50000000E-01  2.50000000E-01  0.00000000E+00
    kpt9   5.00000000E-01  5.00000000E-01  0.00000000E+00
    kpt10 -2.50000000E-01  5.00000000E-01  2.50000000E-01

#Set 2 : Response function calculation of d/dk wave function
   iscf2   -3         # Need this non-self-consistent option for d/dk
 kptopt2   2          # Modify default to use time-reversal symmetry
 rfphon2   0          # Cancel default
 rfelfd2   2          # Calculate d/dk wave function only
 tolvrs2   0.0        # Cancel default for d/dk
 tolwfr2   1.0d-18    # Use wave function residual criterion instead

#Set 3 : Response function calculation of Q=0 phonons and electric field 
pert.
 getddk3   2          # d/dk wave functions from last dataset
 kptopt3   2          # Modify default to use time-reversal symmetry
 rfelfd3   3          # Electric-field perturbation response only

#Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all 
datasets)
  getwfk   1          # Use GS wave functions from dataset1
  kptopt   3          # Need full k-point set for finite-Q response
  rfphon   1          # Do phonon response
 rfatpol   1 3        # Treat displacements of all atoms
   rfdir   1 1 1      # Do all directions (symmetry will be used)
  tolvrs   1.0d-18     # This default is active for sets 3-10

#Definition of the unit cell
acell 12.06 12.06 12.06    # primitive vectors (in Bohr)
rprim 0.0 0.5 0.5 
     0.5 0.0 0.5 
     0.5 0.5 0.0

#Definition of the atom types
ntypat 2          # There is only one type of atom
znucl 14 12          # The keyword "znucl" refers to the atomic number 
of the

#Definition of the atoms
natom 3          
typat 1 2 2        
xred            
 0.0 0.0 0.0   
 0.25 0.25 0.25
 0.75 0.75 0.75

#Gives the number of band, explicitely (do not take the default)
nband  4

#Exchange-correlation functional
ixc 11

#Definition of the planewave basis set
ecut 120.0 Ry        # Maximal plane-wave kinetic energy cut-off, in Hartree

#Definition of the k-point grid
#kptopt 1
ngkpt 4 4 4
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

#Definition of the SCF procedure
nstep 80       
#toldfe 1.0d-6 
diemac 9.0           
iscf 5                

Now some pieces of the output:

.Version 5.7.3  of ABINIT
.(MPI version, prepared for a i686_linux_intel9.0 computer)

     nqpt1        0
     nqpt2        1
     nqpt3        1
     nqpt4        1
     nqpt5        1
     nqpt6        1
     nqpt7        1
     nqpt8        1
     nqpt9        1
     nqpt10       1
   rfphon1        0
   rfphon2        0
   rfphon3        1
   rfphon4        1
   rfphon5        1
   rfphon6        1
   rfphon7        1
   rfphon8        1
   rfphon9        1
   rfphon10       1
== DATASET  1 
==================================================================
ETOT 22  -5.7172542572260     9.415E-14 1.385E-26 2.907E-20 0.000E+00 
0.000E+00

At SCF step   22       vres2   =  2.91E-20 < tolvrs=  1.00E-18 =>converged.

Cartesian components of stress tensor (hartree/bohr^3)
 sigma(1 1)=  4.81115720E-07  sigma(3 2)=  0.00000000E+00
 sigma(2 2)=  4.81115720E-07  sigma(3 1)=  0.00000000E+00
 sigma(3 3)=  4.81115720E-07  sigma(2 1)=  0.00000000E+00

== DATASET  2 
==================================================================

mkfilename : getwfk/=0, take file _WFK from output of DATASET   1.
Perturbation wavevector (in red.coord.)   0.000000  0.000000  0.000000

== DATASET  3 
==================================================================

mkfilename : getwfk/=0, take file _WFK from output of DATASET   1.

mkfilename : getddk/=0, take file _1WF from output of DATASET   2.
Perturbation wavevector (in red.coord.)   0.000000  0.000000  0.000000

== DATASET  4 
==================================================================

mkfilename : getwfk/=0, take file _WFK from output of DATASET   1.
Perturbation wavevector (in red.coord.)   0.000000  0.000000  0.000000

== DATASET  5 
==================================================================

mkfilename : getwfk/=0, take file _WFK from output of DATASET   1.
Perturbation wavevector (in red.coord.)   0.000000  0.000000  0.000000

== DATASET  6 
==================================================================

mkfilename : getwfk/=0, take file _WFK from output of DATASET   1.
Perturbation wavevector (in red.coord.)   0.000000  0.000000  0.000000


etc... until DS 10.

Here is also a piece of the DDB 6 file that might be helpful:
**** Database of total energy derivatives ****
Number of data blocks=    1

2rd derivatives (non-stat.)  - # elements :     117
qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0

And as a consequence, mrgddb only merges DS files pertaining to q-point 
0. 0. 0. .


I do not think we are doing something wrong in the input, or at least, i 
cannot find the mistake.

Any helpful hints are welcome.

Thank you in advance,
Pascal


--
Dr. Pascal Boulet, Computational Chemist
University Aix-Marseille I
Laboratoire Chimie Provence, UMR6264
Centre Saint-Jerome, Bat. MADIREL
F-13397 MARSEILLE Cedex 20, France
Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11
courriel: pascal.boulet@univ-provence.fr
http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet