The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Sara Spizzinato,

You should also send us your output file (or selected parts thereof).

However, a quick look at your input file suggests that
there might be a problem with the line
where you have temperinc and tempermin : the latter appears
at the end of that line, where you have already used the '!' sign.
So tempermin will not be read.

Maybe it is not the main problem, though ...

Xavier

spizzinato@icp.csic.es wrote:
> Dear all,
>
> I'm just beginning my experience with abinit and I would like to know how to 
> obtain thermodynamic properties from phonon results. I have tried with anaddb 
> but I think I do something wrong because it doesn't give me any free energy, 
> entropy, constant volume heat capacity  values nor trend with temperature.
>
> The system I'm studying is GaAs.
>
> Well, I do a calculation of phonon frequencies with abinip that results quite 
> well and then I merge the DDBs with mrgddb.
>
> And then I try to calculate thermodynamic properties with anaddb. I send you 
> the input file of anaddb that I use, maybe someone could kindly tell me what 
> I do wrong.
> ------------------------------------------------------------------------------
> !Flags
>  ifcflag   1     ! Interatomic force constant flag
>  thmflag   1     ! Thermal flag. Gives Internal energy, entropy,
>  dieflag   1     ! Frequency-dependent Dielectric tensor flag                
>
> !Effective charges
>      asr   1     ! Acoustic Sum Rule. 1 => imposed asymetrically
>  chneut    2
>  enunit    0
>
> !Interatomic force constant info
>   dipdip  1      ! Dipole-dipole interaction treatment
>   ifcana  1      ! Analysis of the IFCs
>   ifcout  3      ! 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
>   
>
> #!Thermal information
>  nchan   1250   ! # of channels for the DOS with channel width 1 cm-1
>  nwchan  5      ! # of different channel widths from this integer down to 1 cm
>  thmtol  0.060  ! Tolerance on thermodynamical function fluctuations
>  ntemper 10     ! Number of temperatures    
>  temperinc 5    ! Increment of temperature in K for temperature dependency     tempermin 300   ! Minimal temperature in Kelvin
> dostol    0.25
>
> #!Wavevector grid number 1 (coarse grid, from DDB)
>   brav    3         ! 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  0.0 0.0 0.0    
>
> #!Wavevector grid number 2
>    ng2qpt   4 4 4  ! sample the BZ up to ngqpt2
>   ngrid  4         ! number of grids of increasing size
>   q2shft   0.5  0.5  0.5  
>
> !Wavevector list number 1 (Reduced coordinates and normalization factor)         
>   nph1l    6       ! 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)
>             0.25 0.25 0.25   1.0
>             0.25 0.5  0.5    1.0
>
> !Wavevector list number 2 (Gamma point only, with limiting direction             
> !           in cartesian coordinates. )                                          
>   nph2l  3         ! number of phonons in list 2                               
>   qph2l  0.0 0.0 0.1    0.0
>          0.1 0.0 0.0    0.0
>          0.0 0.0 0.1    0.0
>
> -------------------------------------------------------------------------------
>
> So thank you very very much.
>
> Sara Pizzinato
> PhD student 
> Instituto de Catálisis y Petroleoquímica -CSIC- Madrid