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- From: yunhee.chang@kriss.re.kr
- To: forum@abinit.org
- Subject: phonon DOS input file
- Date: Thu, 3 Jan 2008 06:45:05 +0100
Dear Abinit users,
Happy New Year~!
I have a question of my input file to calculate the phonon DOS.
I used thmflag and other input variables (ng2qpt, ngrids, nchan, dostol).
But after doing anaddb , their output show different variables.
Would you give me any comments?
I'm adding my input files and output error files.
=======================================================
!Input file for the ifc code. Analysis of the In/Si(111) surface
!Flags
ifcflag 1 ! Interatomic force constant flag
thmflag 1
dostol 0.1
ngrids 10
ng2qpt 0.5 0.5 0.5
nchan 1000
!Wavevector grid number 1 (coarse grid, from DDB)
brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
ngqpt 2 8 1 ! Monkhorst-Pack indices
nqshft 1 ! number of q-points in repeated basic q-cell
q1shft 3*0.0
!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
!Phonon band structure output for band2eps - See note near end for
! dealing with gamma LO-TO splitting issue.
eivec 1
!Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 51 ! number of phonons in list 1
qph1l 0.0000 0.0000 0.0000 1.0 !(gamma point)
0.0000 0.0250 0.0000 1.0
0.0000 0.0500 0.0000 1.0
0.0000 0.0750 0.0000 1.0
0.0000 0.1000 0.0000 1.0
0.0000 0.1250 0.0000 1.0
0.0000 0.1500 0.0000 1.0
0.0000 0.1750 0.0000 1.0
0.0000 0.2000 0.0000 1.0
0.0000 0.2250 0.0000 1.0
0.0000 0.2500 0.0000 1.0
0.0000 0.2750 0.0000 1.0
0.0000 0.3000 0.0000 1.0
0.0000 0.3250 0.0000 1.0
0.0000 0.3500 0.0000 1.0
0.0000 0.3750 0.0000 1.0
0.0000 0.4000 0.0000 1.0
0.0000 0.4250 0.0000 1.0
0.0000 0.4500 0.0000 1.0
0.0000 0.4750 0.0000 1.0
0.0000 0.5000 0.0000 1.0 !(X point)
0.1000 0.5000 0.0000 1.0
0.2000 0.5000 0.0000 1.0
0.3000 0.5000 0.0000 1.0
0.4000 0.5000 0.0000 1.0
0.5000 0.5000 0.0000 1.0 !(M point)
0.5000 0.4750 0.0000 1.0
0.5000 0.4500 0.0000 1.0
0.5000 0.4250 0.0000 1.0
0.5000 0.4000 0.0000 1.0
0.5000 0.3750 0.0000 1.0
0.5000 0.3500 0.0000 1.0
0.5000 0.3250 0.0000 1.0
0.5000 0.3000 0.0000 1.0
0.5000 0.2750 0.0000 1.0
0.5000 0.2500 0.0000 1.0
0.5000 0.2250 0.0000 1.0
0.5000 0.2000 0.0000 1.0
0.5000 0.1750 0.0000 1.0
0.5000 0.1500 0.0000 1.0
0.5000 0.1250 0.0000 1.0
0.5000 0.1000 0.0000 1.0
0.5000 0.0750 0.0000 1.0
0.5000 0.0500 0.0000 1.0
0.5000 0.0250 0.0000 1.0
0.5000 0.0000 0.0000 1.0 !(Y point)
0.4000 0.0000 0.0000 1.0
0.3000 0.0000 0.0000 1.0
0.2000 0.0000 0.0000 1.0
0.1000 0.0000 0.0000 1.0
0.0000 0.0000 0.0000 1.0 !(gamma point)
!Wavevector list number 2 (Cartesian directions for non-analytic gamma
phonons)
!The output for this calculation must be cut-and-pasted into the
! t59_out.freq file to be used as band2eps input to get proper LO-TO
! splitting at gamma. Note that gamma occurrs twice.
nph2l 1 ! number of directions in list 2
qph2l 1.0 0.0 0.0 0.0
=================================================================
output file
Calculation of phonon density of states,
thermodynamical properties,
and Debye-Waller factors.
-begin at tcpu 11.547 and twall 11.549 sec
Homogeneous q point set in the B.Z.
Grid q points : 0
================================================================
after that, they are stopped.
What is my problem?
Please, give ma any comments~!
Best regards,
Yunhee Chang
- phonon DOS input file, yunhee . chang, 01/03/2008
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