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["徐" <lanqingxu@fjnu.edu.cn>]

Dear forum users,
  I've successfully calculated thermodynamical properties with the following input file. Later I changed the input parameter for RF calculation and overwrote the merged DDB. But when I change the revised parameters to the original ones and get a newly merged DDB, analyze it with  the following input file, it  always end in error.
Error message:
 thm9 : ERROR -
  No thermodynamical function is printed out :
  the tolerance level that was asked
  has not been match with the grids specified.
  Action : in the input file, increase the resolution
  of grids ng2qpt, or decrease the accuracy requirement thmtol.

 leave_new : decision taken to exit ...
I tried ng2qpt   20 20 20  & ng2qpt   30 30 30,thmtol  0.30   & thmtol  0.003 , it is always the same.
Does that because of parameters in anaddb input file, or because of privious RF calculation?The input file for anaddb is as following, and the input file for RF calculation is in the attachment.
Any suggestions will be appreciated.
Thanks,
Best regards,
shelleny 

!Input file for the anaddb code.
!Flags
 dieflag   1     ! Frequency-dependent Dielectric tensor flag
 ifcflag   1     ! Interatomic force constant flag
 thmflag   1     ! Thermodynamical properties flag

!Wavevector grid number 1 (coarse grid, from DDB)
  brav    1      ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
  ngqpt   4  4  4   ! Monkhorst-Pack indices
  nqshft  1         ! number of q-points in repeated basic q-cell
  q1shft  3*0.0
!nfreq  10
!frmin 0
!frmax 6.31
!Effective charges
     asr   1     ! Acoustic Sum Rule. 1 => imposed asymetrically
  chneut   1     ! Charge neutrality requirement for effective charges.

!Interatomic force constant info
  dipdip  1      ! Dipole-dipole interaction treatment
  ifcana  1      ! Analysis of the IFCs
  ifcout 16      ! Number of IFC's written in the output, per atom
  natifc  2      ! Number of atoms in the cell for which ifc's are analysed
   atifc  1 2    ! List of atoms

!Phonon band structure output for band2eps - See note near end for
! dealing with gamma LO-TO splitting issue.
   eivec  4
   prtdos 2

!Wavevector list number 1 (Reduced coordinates and normalization factor)        
  nph1l    41      ! number of phonons in list 1                            

  qph1l   0.5000  0.5000  0.5000   1.0    !(L point)
          0.5500  0.5500  0.5500   1.0
          0.6000  0.6000  0.6000   1.0
          0.6500  0.6500  0.6500   1.0
          0.7000  0.7000  0.7000   1.0
          0.7500  0.7500  0.7500   1.0
          0.8000  0.8000  0.8000   1.0
          0.8500  0.8500  0.8500   1.0
          0.9000  0.9000  0.9000   1.0
          0.9500  0.9500  0.9500   1.0
          1.0000  1.0000  1.0000   1.0    !(gamma point)
          0.9500  0.9500  1.0000   1.0
          0.9000  0.9000  1.0000   1.0
          0.8500  0.8500  1.0000   1.0
          0.8000  0.8000  1.0000   1.0
          0.7500  0.7500  1.0000   1.0
          0.7000  0.7000  1.0000   1.0
          0.6500  0.6500  1.0000   1.0
          0.6000  0.6000  1.0000   1.0
          0.5500  0.5500  1.0000   1.0
          0.5000  0.5000  1.0000   1.0    !(X point)
          0.4875  0.4875  0.9750   1.0
          0.4750  0.4750  0.9500   1.0
          0.4625  0.4625  0.9250   1.0
          0.4500  0.4500  0.9000   1.0
          0.4375  0.4375  0.8750   1.0
          0.4250  0.4250  0.8500   1.0
          0.4125  0.4125  0.8250   1.0
          0.4000  0.4000  0.8000   1.0
          0.3875  0.3875  0.7750   1.0
          0.3750  0.3750  0.7500   1.0    !(K point)
          0.3375  0.3375  0.6750   1.0
          0.3000  0.3000  0.6000   1.0
          0.2625  0.2625  0.5250   1.0
          0.2250  0.2250  0.4500   1.0
          0.1875  0.1875  0.3750   1.0
          0.1500  0.1500  0.3000   1.0
          0.1125  0.1125  0.2250   1.0
          0.0750  0.0750  0.1500   1.0
          0.0375  0.0375  0.0750   1.0
          0.0000  0.0000  0.0000   1.0    !(gamma point)
         
!Wavevector list number 2 (Cartesian directions for non-analytic gamma phonons)
 nph2l    1       ! number of directions in list 2

  qph2l   1.0  0.0  0.0    0.0

!Wavevector grid number 2 (series of fine grids, extrapolated from interat forces)
  ng2qpt   20 20 20  ! sample the BZ up to ngqpt2(I've also tried 30 30 30 )
  ngrids   5         ! number of grids of increasing size
  q2shft   3*0.0

!Thermal information
  nchan   1250   ! # of channels for the DOS with channel width 1 cm-1
  nwchan  1      ! # of different channel widths from this integer down to 1 cm-1
  thmtol  0.30  ! Tolerance on thermodynamical function fluctuations(I've also tried 0.003)

  ntemper 100     ! Number of temperatures
  temperinc 1  ! Increment of temperature in K for temperature dependency
  tempermin 4.  ! Minimal temperature in Kelvin

# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
  symdynmat 0

Attachment: pbte-phonon.in
Description: Binary data