mirror of https://gitlab.com/QEF/q-e.git
adding input templates for ph.x, dynmat.x, and ld1.x
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13881 c92efa57-630b-4861-b058-cf58834340f0
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&INPUT
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fildyn = ''
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filout = ''
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filmol = ''
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filxsf = ''
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! fileig = ''
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! q(1) = , q(2) = , q(3) =
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! amass(1) = , amass(2) = ...
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!! asr options: 'no' | 'simple' | 'crystal' | 'one-dim' | 'zero-dim' |
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! asr = 'no'
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!! for asr = 'one-dim'
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! axis =
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! lperm =
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! lplasma =
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/
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&INPUT
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title =''
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!! either zed or atom
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zed = ! atomic number
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!atom = ! atomic symbol
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rel = 1 ! allowed values: 0, 1, 2
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config = '',
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iswitch = ! allowed values: 1, 2, 3, 4
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dft = 'PBE'
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/
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&INPUTP
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lpaw =
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pseudotype = ! allowed values: 1, 2, 3
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file_pseudopw = ''
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author = '',
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lloc =
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rcloc =
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which_augfun = ! allowed values: 'PSQ'; for PAW: 'BESSEL', 'GAUSS' , 'BG'
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rmatch_augfun_nc = ! .true. | .false.
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nlcc = ! .true. | .false.
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new_core_ps = ! .true. | .false.
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rcore =
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tm = ! .true. | .false.
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/
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nwfs
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nls(1) nns(1) lls(1) ocs(1) ener(1) rcut(1) rcutus(1) [ jjs(1) ]
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nls(2) nns(2) lls(2) ocs(2) ener(2) rcut(2) rcutus(2) [ jjs(2) ]
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. . .
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nls(nwfs) nns(nwfs) lls(nwfs) ocs(nwfs) ener(nwfs) rcut(nwfs) rcutus(nwfs) [ jjs(nwfs) ]
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title-line that is reprinted on output
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&INPUTPH
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!recover = .true. | .false.
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!amass(1) = , amass(2) = ...
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outdir = ''
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prefix = ''
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fildyn = ''
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tr2_ph = 1d-16
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alpha_mix(1) = 0.5
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!nat_todo =
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!trans = .true. | .false.
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!epsil = .true. | .false.
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!lrpa = .true. | .false.
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!lnoloc = .true. | .false.
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!lraman = .true. | .false.
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!ldisp = .true. | .false.
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!nogg = .true. | .false.
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!asr = .true. | .false.
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/
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q-point(s)-specs
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nat_todo-list-of-atoms
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