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[lsl0426@yahoo.com]

Dear abiniters,

I try to get thermodynamic quantities from anaddb analysis ,but I get 
some trouble!

  Here is a message of log of anaddb:

  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.
------------------------------------------------------------------------

I follow its advices ,increased ng2qpt and decreased the accuracy 
requirement thmtol. But the problem is still here. I don't know 
what I am doing something wrong? Anybody can help?


 Here is my input file of abinip:

  ndtset 12

#Input that is common to most datasets, but not all
  getden 1
  getwfk 2
  kptopt 3
    nqpt 1

#Dataset 1 : SCF
  getden1  0
  getwfk1  0
  kptopt1  1
    nqpt1  0
  prtden1  1
  tolvrs1  1.0d-18

  getwfk2  1
    iscf2 -2
    nqpt2  0
  tolwfr2  1.0d-18

    iscf3 -2
     qpt3  0 0 0
  tolwfr3  1.0d-18

  getwfq4  3
     qpt4  0 0 0
 rfatpol4  1 1
   rfdir4  1 1 1
  rfphon4  1
  tolvrs4  1.0d-8

    iscf5 -2
     qpt5  1.25000000E-01  1.25000000E-01  1.25000000E-01
  tolwfr5  1.0d-18

  getwfq6  5
     qpt6  1.25000000E-01  1.25000000E-01  1.25000000E-01
 rfatpol6  1 1
   rfdir6  1 1 1
  rfphon6  1
  tolvrs6  1.0d-8

    iscf7 -2
     qpt7  1.25000000E-01  2.50000000E-01  2.50000000E-01
  tolwfr7  1.0d-18

  getwfq8  7
     qpt8  1.25000000E-01  2.50000000E-01  2.50000000E-01
 rfatpol8  1 1
   rfdir8  1 1 1
  rfphon8  1
  tolvrs8  1.0d-8

    iscf9 -2
     qpt9  2.50000000E-01  2.50000000E-01  2.50000000E-01
  tolwfr9  1.0d-18

 getwfq10  9
    qpt10  2.50000000E-01  2.50000000E-01  2.50000000E-01
rfatpol10  1 1
  rfdir10  1 1 1
 rfphon10  1
 tolvrs10  1.0d-8

   iscf11 -2
    qpt11  2.50000000E-01  5.00000000E-01  5.00000000E-01
 tolwfr11  1.0d-18

 getwfq12  11
    qpt12  2.50000000E-01  5.00000000E-01  5.00000000E-01
rfatpol12  1 1
  rfdir12  1 1 1
 rfphon12  1
 tolvrs12  1.0d-8

 acell 3*10.217
 rprim  0.0  0.5  0.5
        0.5  0.0  0.5
        0.5  0.5  0.0

 ntypat 1
 znucl 14

 #Definition of the atoms
 natom 2
 typat 1 1
 xred

     0.0  0.0  0.0
     1/4  1/4  1/4

nshiftk 1
shiftk  0.5 0.5 0.5
ngkpt 8 8 8
ecut  8.0
diemac 12.0
nstep 30
-----------------------------------------------------------------------------


 Here is my input file of anaddb:



 !Flags
 ifcflag   1     
 thmflag   1     
                 

!Effective charges
     asr   1     
  chneut   1     
                

!Interatomic force constant info
  dipdip  0      
  ifcana  1      
  ifcout 20      
  natifc  1      
   atifc  1     

!Thermal information
  nchan   800   
  nwchan  10     
  thmtol  0.02   
  ntemper 2      
  temperinc 297.15   
  tempermin 1        

!Wavevector grid number 1 (coarse grid, from DDB)
  brav    2     
  ngqpt   4  4  4 
  nqshft  1         
  q1shft  0.5  0.5  0.5


!Wavevector grid number 2
  ng2qpt  24 24 24   
  ngrids   6         
  q2shft  0.5  0.5  0.5

!Wavevector list number 1 
  nph1l    4       ! number of phonons in list 1
  qph1l     0.0  0.0  0.0    1.0   ! (G point)
            0.5  0.0  0.0    1.0   ! (L point)
            0.5  0.5  0.0    1.0   ! (X point)
            0.5  0.5  0.5    1.0   ! (L point again)


--

Lee Shihn-lun