Commit f962d199 authored by Gregor Michalicek's avatar Gregor Michalicek

Write out minDistance convergence criterion to inp.xml by default

parent 60831b9b
......@@ -152,7 +152,7 @@
input%pallst = .false. ; obsolete%lwb = .false. ; vacuum%starcoeff = .false.
input%strho = .false. ; input%l_f = .false. ; atoms%l_geo(:) = .true.
noco%l_noco = noco%l_ss ; jij%l_J = .false. ; noco%soc_opt(:) = .false. ; input%jspins = 1
input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05
input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05 ; input%minDistance = 0.0
input%spinf = 2.0 ; obsolete%lepr = 0 ; input%coretail_lmax = 0
sliceplot%kk = 0 ; sliceplot%nnne = 0 ; vacuum%nstars = 0 ; vacuum%nstm = 0
input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
......
......@@ -179,7 +179,7 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,110) input%rkmax,stars%gmax,xcpot%gmaxxc,input%gw_neigd
! <scfLoop itmax="9" maxIterBroyd="99" imix="Anderson" alpha="0.05" spinf="2.00"/>
120 FORMAT(' <scfLoop itmax="',i0,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" spinf="',f0.8,'"/>')
120 FORMAT(' <scfLoop itmax="',i0,'" minDistance="',f0.8,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" spinf="',f0.8,'"/>')
SELECT CASE (input%imix)
CASE (1)
mixingScheme='straight'
......@@ -192,7 +192,7 @@ SUBROUTINE w_inpXML(&
CASE DEFAULT
mixingScheme='errorUnknownMixing'
END SELECT
WRITE (fileNum,120) input%itmax,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf
WRITE (fileNum,120) input%itmax,input%minDistance,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf
! <coreElectrons ctail="T" frcor="F" kcrel="0"/>
130 FORMAT(' <coreElectrons ctail="',l1,'" frcor="',l1,'" kcrel="',i0,'" coretail_lmax="',i0,'"/>')
......
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