mirror of https://gitlab.com/QEF/q-e.git
117 lines
5.0 KiB
Plaintext
117 lines
5.0 KiB
Plaintext
c phonon input cards are as follows:
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c
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c card 1 title_ph (a line that is reprinted on output)
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c
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c namelist "inputph"
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c
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cc variable meaning default value
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c
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c amass(ntyp) atomic mass [amu] of each atomic type 0
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c If not specified, masses are read from data file
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c
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c outdir scratch directory './'
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c
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c prefix prepended to input/output filenames 'pwscf'
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c must be the same used in the calculation
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c of unperturbed system
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c
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c niter_ph maximum number of iterations in a scf step 50
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c
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c tr2_ph threshold for selfconsistency 1e-10
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c
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c alpha_mix(niter) mixing factor (for each iteration) for alpha_mix(1)=0.7
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c updating the scf potential:
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c vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)
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c nmix_ph number of iterations used in potential mixing 4
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c
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c iverbosity iverbosity=0 short output, iverbosity=1 verbose output 0
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c
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c reduce_io reduce I/O to the strict minimum .false.
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c
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c max_seconds maximum allowed run time before the job stops smoothly 1.d7
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c
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c fildyn file where the dynamical matrix is written 'matdyn'
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c
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c fildrho file where the charge density responses are written ' '
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c
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c filelph file where electron-phonon matrix elements are written ' '
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c
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c fildvscf file where the the potential variation is written ' '
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c (for later use in electron-phonon calculation)
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c
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c
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c epsil if .true. in a q=0 calculation for a non metal the .false.
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c macroscopic dielectric constant of the system is
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c computed. Do not set epsil to .true. if you have a
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c metallic system or q/=0: the code will complain and stop
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c
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c trans if .true. the phonons are computed .true.
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c If trans.and.epsil effective charges are calculated
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c
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c lraman if .true. calculate nonresonant Raman coefficients .false.
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c using second-order response as in:
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c M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003)
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c Optional variables for Raman:
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c eth_rps threshold for calculation of Pc R |psi> 1.0d-9
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c eth_ns threshold for non-scf wavefunction calculation 1.0e-12
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c dek delta_xk used for wavefunction derivation wrt k 1.0e-3
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c
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c recover if .true. restart from an interrupted run .false.
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c
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c elph if .true. electron-phonon lambda coeffs are computed .false.
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c For metals only, requires gaussian smearing.
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c If elph.and.trans, the lambdas are calculated in the same
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c run, using the same k-point grid for phonons and lambdas
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c If elph.and..not.trans, the lambdas are calculated using
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c previously saved DeltaVscf in fildvscf, previously saved
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c dynamical matrix, and the present punch file. This allows
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c the use of a different (larger) k-point grid.
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c
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c zue if .true. in a q=0 calculation for a non metal the
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c effective charges are computed from the phonon
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c density responses. Note that if trans.and.epsil
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c effective charges are calculated using a different
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c algorithm. The results should be the same within
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c numerical noise.
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c
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c fpol if .true. calculate dynamic polarizabilities .false.
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c ( experimantal stage, see example33 for calculation
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c of methane )
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c
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c lnscf If .TRUE. the run makes first a nscf calculation .false.
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c
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c ldisp If .TRUE. the run calculates phonons for a grid of .false.
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c q-points specified by nq1, nq2, nq3 - for direct
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c calculation of the entire phonon dispersion
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c (ldisp and modenum are not compatible)
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c
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c nq1,nq2,nq3 parameters of the Monkhorst-Pack grid (no offset) used 0,0,0
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c when ldisp=.true. Same meaning as for nk1, nk2, nk3
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c in the input of pw.x
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c
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c maxirr maximum number of irreducible representation to be 0 i.e. all
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c computed in a single run
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c
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c nrapp the representations to do 0
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c (nrapp and nat_todo are not compatible)
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c
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c nat_todo number of atom to be displaced 0
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c (nrapp and nat_todo are not compatible)
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c
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c modenum for single mode calculation -1
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c If not set here, will be read from file .save
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c (if modenum.ne.0 => nat_todo = 0; nrapp = 1; list(1) =
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c modenum)
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c
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c End of namelist "inputph"
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c
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c card 2 xq(3) the phonon wavevector; must be equal to the one used
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c in the non-selfconsistent calculation (not read if
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c ldisp is true).
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c
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c card 3 list(na), na = 1, nrapp
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c
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c card 3 atomo(na), na = 1, nat_todo
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c
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