quantum-espresso/Doc/INPUT_D3

48 lines
1.9 KiB
Plaintext
Raw Normal View History

c----------------------------------------------------------------------
c
c namelist "inputph"
c
cc variable meaning default value
c
c********* Variables that MUST BE SPECIFIED **********
c
c fildrho the file containing the variation of the charge ' '
c density at the q point under consideration, this
c file is produced by phonon
c
c fild0rho the file containing the variation of the charge ' '
c density at q=0, this file is produced by phonon
c
c amass(:) ionic masses [atomic mass units] none
c
c********* Optional Variables **********
c
c prefix prefix for file names 'pwscf'
c
c outdir scratch directory './'
c
c fildyn the file where the derivative of the dynamical 'd3dyn'
c matrix will be written
c
c ethr_ph threshold for iterative diagonalization 1.0d-5
c (accuracy in ryd of the calculated eigenvalues)
c For scf calculations:
c
c q0mode_todo(:)This array contains the list of the q=0 mode that 0
c will be computed. If q0mode_todo(1).eq.0 the
c program will compute every q=0 mode.
c
c wraux if .true. the program will write different terms .false.
c of the matrix on different files.
c
c recv if .true. this will be a recover run. .false.
c
c istop If this number is set different from zero the 0
c program will stop after the specified routine
c and will write the partial result in the recover
c file.
c
c iverbosity type of printing ( 0 few, 1 all ) 0
c
c