IFC and unit of freq in PHDOS
Posted: Wed Feb 13, 2019 11:41 am
i would to get the IFC in ifcinfo.out so that I can analyse IFC myself.
With
anaddb < xfiles7
runs well, but zero file size for ifcinfo.out
0 Feb 13 18:36 ifcinfo.out
Sorry I do not understand.
Also I would like to get the unit of freq not to be Hartree
in
trf2_7.out_PHDOS
but no matter what enunit I used, the freq in PHDOS is still Hartree, and not 1/cm that I want.
With
Code: Select all
!Input file for the anaddb code. Analysis of the SiO2 DDB
!Flags
ifcflag 1 ! Interatomic force constant flag
ifcout -1
thmflag 1 ! Thermodynamical properties flag
enunit 2
!Wavevector grid number 1 (coarse grid, from DDB)
brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
ngqpt 9 9 9 ! Monkhorst-Pack indices
nqshft 1 ! number of q-points in repeated basic q-cell
q1shft 3*0.0
!Effective charges
chneut 1 ! Charge neutrality requirement for effective charges.
!Interatomic force constant info
dipdip 1 ! Dipole-dipole interaction treatment
!Wavevector grid number 2 (series of fine grids, extrapolated from interat forces)
prtdos 1
ng2qpt 30 30 30 ! sample the BZ up to ngqpt2
ngrids 5 ! number of grids of increasing size
q2shft 3*0.0
prt_ifc 1
!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-1
thmtol 0.120 ! Tolerance on thermodynamical function fluctuations
ntemper 10 ! Number of temperatures
temperinc 20. ! Increment of temperature in K for temperature dependency
tempermin 20. ! Minimal temperature in Kelvin
anaddb < xfiles7
runs well, but zero file size for ifcinfo.out
0 Feb 13 18:36 ifcinfo.out
Sorry I do not understand.
Also I would like to get the unit of freq not to be Hartree
in
trf2_7.out_PHDOS
but no matter what enunit I used, the freq in PHDOS is still Hartree, and not 1/cm that I want.