Commit 5574f2c8 authored by Gregor Michalicek's avatar Gregor Michalicek

Add by default unfoldingBand XML element to inp.xml

parent cb277e74
...@@ -136,7 +136,7 @@ ...@@ -136,7 +136,7 @@
atoms%ulo_der = 0 atoms%ulo_der = 0
ch_rw = 'w' ch_rw = 'w'
sym%namgrp= 'any ' sym%namgrp= 'any '
banddos%dos = .false. ; banddos%l_mcd = .false. ; banddos%unfoldband = .FALSE. ; input%secvar = .false. banddos%dos = .false. ; banddos%l_mcd = .false. ; input%secvar = .false.
input%vchk = .false. ; input%cdinf = .false. input%vchk = .false. ; input%cdinf = .false.
input%l_bmt= .false. ; input%eonly = .false. input%l_bmt= .false. ; input%eonly = .false.
input%gauss= .false. ; input%tria = .false. input%gauss= .false. ; input%tria = .false.
...@@ -164,6 +164,7 @@ ...@@ -164,6 +164,7 @@
input%ldauLinMix = .FALSE. ; input%ldauMixParam = 0.05 ; input%ldauSpinf = 1.0 input%ldauLinMix = .FALSE. ; input%ldauMixParam = 0.05 ; input%ldauSpinf = 1.0
input%l_wann = .FALSE. input%l_wann = .FALSE.
input%numBandsKPoints = 240 input%numBandsKPoints = 240
banddos%unfoldband = .FALSE. ; banddos%s_cell_x = 1 ; banddos%s_cell_y = 1 ; banddos%s_cell_z = 1
!+odim !+odim
oneD%odd%mb = 0 ; oneD%odd%M = 0 ; oneD%odd%m_cyl = 0 ; oneD%odd%chi = 0 ; oneD%odd%rot = 0 oneD%odd%mb = 0 ; oneD%odd%M = 0 ; oneD%odd%m_cyl = 0 ; oneD%odd%chi = 0 ; oneD%odd%rot = 0
......
...@@ -665,6 +665,10 @@ SUBROUTINE w_inpXML(& ...@@ -665,6 +665,10 @@ SUBROUTINE w_inpXML(&
390 FORMAT(' <vacuumDOS layers="',i0,'" integ="',l1,'" star="',l1,'" nstars="',i0,'" locx1="',f0.5,'" locy1="',f0.5,'" locx2="',f0.5,'" locy2="',f0.5,'" nstm="',i0,'" tworkf="',f0.5,'"/>') 390 FORMAT(' <vacuumDOS layers="',i0,'" integ="',l1,'" star="',l1,'" nstars="',i0,'" locx1="',f0.5,'" locy1="',f0.5,'" locx2="',f0.5,'" locy2="',f0.5,'" nstm="',i0,'" tworkf="',f0.5,'"/>')
WRITE (fileNum,390) vacuum%layers,input%integ,vacuum%starcoeff,vacuum%nstars,vacuum%locx(1),vacuum%locy(1),vacuum%locx(2),vacuum%locy(2),vacuum%nstm,vacuum%tworkf WRITE (fileNum,390) vacuum%layers,input%integ,vacuum%starcoeff,vacuum%nstars,vacuum%locx(1),vacuum%locy(1),vacuum%locx(2),vacuum%locy(2),vacuum%nstm,vacuum%tworkf
! <unfoldingBand unfoldBand="F" supercellX="1" supercellY="1" supercellZ="1"/>
395 FORMAT(' <unfoldingBand unfoldBand="',l1,'" supercellX="',i0,'" supercellY="',i0,'" supercellZ="',i0,'"/>')
WRITE (fileNum,395) banddos%unfoldband, banddos%s_cell_x, banddos%s_cell_y, banddos%s_cell_z
! <plotting iplot="F" score="F" plplot="F"/> ! <plotting iplot="F" score="F" plplot="F"/>
400 FORMAT(' <plotting iplot="',l1,'" score="',l1,'" plplot="',l1,'"/>') 400 FORMAT(' <plotting iplot="',l1,'" score="',l1,'" plplot="',l1,'"/>')
WRITE (fileNum,400) sliceplot%iplot,input%score,sliceplot%plpot WRITE (fileNum,400) sliceplot%iplot,input%score,sliceplot%plpot
......
...@@ -163,7 +163,11 @@ ...@@ -163,7 +163,11 @@
banddos%l_mcd = .FALSE. banddos%l_mcd = .FALSE.
banddos%e_mcd_lo = -10.0 banddos%e_mcd_lo = -10.0
banddos%e_mcd_up = 0.0 banddos%e_mcd_up = 0.0
banddos%unfoldband = .FALSE. banddos%unfoldband = .FALSE.
banddos%s_cell_x = 1
banddos%s_cell_y = 1
banddos%s_cell_z = 1
noco%l_mtNocoPot = .FALSE. noco%l_mtNocoPot = .FALSE.
......
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