The ABINIT Users Mailing List ( CLOSED )

[ธนูสิทธิ์ บุรินทร์ประโคน <thanusit@kku.ac.th>]

Dear Matthieu,

Thank you very much for your suggestions and the input file.

 

Kind regards,

Thanusit Burinprakhon

On September 12, 2008 1:34:05 AM ICT, "matthieu verstraete" <matthieu.jean.verstraete@gmail.com> wrote:

Hello Thanusit,

this question comes up very often, about the phonon DOS. We should make a simpler interface sometime.

For reference, and for anyone else who is interested, I include below another example input file for anaddb, getting the phonons DOS of fcc Pb. The 200x200x200 interpolated qpoint grid takes a long while, so you can scale that down to begin with.


The three columns in the log file are:

index  unnormalized DOS  normalized DOS

see around line 530 of 17ddb/thm9.F90


The first index is ichan:

ichan=int(phfrq(iii)*Ha_cmm1/dosinc)+1   (line 336 of thm9.F90)

So freq = (ichan-1)*dosinc  (in cmm1), where dosinc is the channel width.


"it's all in the code"

Matthieu

On Thu, Sep 11, 2008 at 1:22 PM, Thanusit Burinprakhon <thanusit@kku.ac.th> wrote:

Dear all

I've read a message posted in the forum a while ago about digging out the
phonon DOS from a log file. I've tried so by looking at the log file obtained
in the tutorial lesson trf2_7 (thermal properties calculation). The part in the
log file that appears to be the DOS data looks like below :
--------------------------------
thm9: iwchan,igqpt(:),norm,error=  4    20    20    20   24000.0   0.23193
 DOS with channel width=     4 newly converged
      1        3.0     0.00013
      2        0.0     0.00000
      3        0.0     0.00000
      4        0.0     0.00000
      5       12.0    0.00050
      6       12.0    0.00050
      7        0.0     0.00000
      8       34.0    0.00142
      9        0.0     0.00000
     10       36.0   0.00150
     11       60.0   0.00250
     12       60.0   0.00250
     13        0.0    0.00000
....and .. so on---------

Is this the right place to get the phonon DOS?
If so, (1) does the left and middle columns correspond to the phonon
frequencies and DOS values, respectively,? (2) Is it correct to get the phonon
frequency in cm-1 by
     freq = (channel number*channel width) - (channel width/2)?

Could anyone please give me some suggestions?

Regards,
Thanusit Burinprakhon

Physics Department
Khon-Kaen University, Khon Kaen
Thailand

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

!Flags
 ifcflag   1     ! Interatomic force constant flag
 thmflag   1     ! Thermodynamical properties flag

!Wavevector grid number 2 (series of fine grids, extrapolated from interat forces)
  ng2qpt   200 200 200  ! sample the BZ up to ngqpt2
  ngrids   2         ! number of grids of increasing size
  q2shft   3*0.0

!Thermal information
  nchan   150   ! # of channels for the DOS with channel width 1 cm-1
  nwchan  2      ! # of different channel widths from this integer down to 1 cm-1
  thmtol  0.120  ! Tolerance on thermodynamical function fluctuations
  ntemper 20     ! Number of temperatures
  temperinc 5.  ! Increment of temperature in K for temperature dependency
  tempermin 10.  ! Minimal temperature in Kelvin

# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
  symdynmat 0
ngqpt 8 8 8

!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

#  bravais lattice necessary
brav 1
# qpt grid
nqshft 1
q1shft 0.0 0.0 0.0

#  ifc for all atoms?
natifc 0
atifc 1 2 3

#  print dielectric matrix with freq dependence
dieflag 0

#  print out eigenvectors and symmetrize dyn matrix
eivec 1


#Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 1
qph1l
              0.00000000E+00  0.00000000E+00  0.00000000E+00 1



--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500

Dr Thanusit Burinprakhon
Physics Department, Faculty of Science
Khon Kaen university
Khon Kaen, Thailand
40002

tel 00 66 4320-2222 ext. 2248
mobile  00 66 86-8620510