Commit ac8a3484 authored by Gregor Michalicek's avatar Gregor Michalicek

First step to re-anable relaxation of noco alpha, beta angles

...not yet working.
parent 6328eba7
......@@ -47,7 +47,7 @@ SUBROUTINE genNewNocoInp(input,atoms,noco,noco_new)
iatom= iatom + atoms%neq(iType)
END DO
OPEN (24,file='nocoinp',form='formatted', status='old')
OPEN (24,file='nocoinp',form='formatted', status='unknown')
REWIND (24)
CALL rw_noco_write(atoms,noco_new, input)
CLOSE (24)
......
......@@ -34,6 +34,7 @@ CONTAINS
USE m_calculator
USE m_constants
USE m_inpeig
USE m_inpnoco
USE m_sort
USE m_types_xcpot_inbuild
#ifdef CPP_LIBXC
......@@ -122,7 +123,7 @@ CONTAINS
REAL :: tauTemp(3,48)
REAL :: bk(3)
LOGICAL :: flipSpin, l_eV, invSym, l_qfix, relaxX, relaxY, relaxZ
LOGICAL :: l_vca, coreConfigPresent, l_enpara, l_orbcomp, tempBool
LOGICAL :: l_vca, coreConfigPresent, l_enpara, l_orbcomp, tempBool, l_nocoinp
REAL :: magMom, radius, logIncrement, qsc(3), latticeScale, dr
REAL :: aTemp, zp, rmtmax, sumWeight, ldau_u(4), ldau_j(4), tempReal
REAL :: weightScale, eParamUp, eParamDown
......@@ -2095,6 +2096,13 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
CALL enpara%READ(atoms,input%jspins,input%film,.FALSE.)
END IF
! Read in nocoinp file iff available
l_nocoinp = .FALSE.
INQUIRE (file ='nocoinp',exist= l_nocoinp)
IF (l_nocoinp) THEN
CALL inpnoco(atoms,input,vacuum,noco)
END IF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of non-XML input
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
......
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