diff --git a/GUI/QE-modes/qe-modes.templates/dynmat.in b/GUI/QE-modes/qe-modes.templates/dynmat.in new file mode 100644 index 000000000..a2292ecc3 --- /dev/null +++ b/GUI/QE-modes/qe-modes.templates/dynmat.in @@ -0,0 +1,20 @@ +&INPUT + fildyn = '' + filout = '' + filmol = '' + filxsf = '' + ! fileig = '' + + ! q(1) = , q(2) = , q(3) = + ! amass(1) = , amass(2) = ... + + !! asr options: 'no' | 'simple' | 'crystal' | 'one-dim' | 'zero-dim' | + ! asr = 'no' + + !! for asr = 'one-dim' + ! axis = + + ! lperm = + ! lplasma = +/ + diff --git a/GUI/QE-modes/qe-modes.templates/ld1.in b/GUI/QE-modes/qe-modes.templates/ld1.in new file mode 100644 index 000000000..d7c2b0f98 --- /dev/null +++ b/GUI/QE-modes/qe-modes.templates/ld1.in @@ -0,0 +1,34 @@ +&INPUT + title ='' + + !! either zed or atom + zed = ! atomic number + !atom = ! atomic symbol + + rel = 1 ! allowed values: 0, 1, 2 + + config = '', + iswitch = ! allowed values: 1, 2, 3, 4 + dft = 'PBE' +/ + +&INPUTP + lpaw = + pseudotype = ! allowed values: 1, 2, 3 + file_pseudopw = '' + author = '', + + lloc = + rcloc = + which_augfun = ! allowed values: 'PSQ'; for PAW: 'BESSEL', 'GAUSS' , 'BG' + rmatch_augfun_nc = ! .true. | .false. + nlcc = ! .true. | .false. + new_core_ps = ! .true. | .false. + rcore = + tm = ! .true. | .false. + / +nwfs + nls(1) nns(1) lls(1) ocs(1) ener(1) rcut(1) rcutus(1) [ jjs(1) ] + nls(2) nns(2) lls(2) ocs(2) ener(2) rcut(2) rcutus(2) [ jjs(2) ] + . . . + nls(nwfs) nns(nwfs) lls(nwfs) ocs(nwfs) ener(nwfs) rcut(nwfs) rcutus(nwfs) [ jjs(nwfs) ] diff --git a/GUI/QE-modes/qe-modes.templates/ph.in b/GUI/QE-modes/qe-modes.templates/ph.in new file mode 100644 index 000000000..bd4641bfd --- /dev/null +++ b/GUI/QE-modes/qe-modes.templates/ph.in @@ -0,0 +1,30 @@ +title-line that is reprinted on output + +&INPUTPH + !recover = .true. | .false. + + !amass(1) = , amass(2) = ... + + outdir = '' + prefix = '' + fildyn = '' + + tr2_ph = 1d-16 + alpha_mix(1) = 0.5 + + !nat_todo = + + !trans = .true. | .false. + !epsil = .true. | .false. + !lrpa = .true. | .false. + !lnoloc = .true. | .false. + !lraman = .true. | .false. + + !ldisp = .true. | .false. + + !nogg = .true. | .false. + !asr = .true. | .false. +/ +q-point(s)-specs +nat_todo-list-of-atoms +