Commit f9083a44 authored by Robin Hilgers's avatar Robin Hilgers

Forgot about starting den....

parent 76162822
......@@ -149,8 +149,13 @@ CONTAINS
CALL timestart("Qfix")
CALL qfix(mpi,stars,fi%atoms,fi%sym,fi%vacuum, sphhar,fi%input,fi%cell,fi%oneD,inDen,fi%noco%l_noco,.FALSE.,.false.,fix)
CALL timestop("Qfix")
IF(fi%noco%l_alignMT) CALL rotateMagnetToSpinAxis(fi%vacuum,sphhar,stars&
,fi%sym,fi%oneD,fi%cell,fi%noco,nococonv,fi%input,fi%atoms,inDen,.TRUE.)
IF (fi%noco%l_alignMT) CALL rotateMagnetFromSpinAxis(fi%noco,nococonv,fi%vacuum,sphhar,stars,fi%sym,fi%oneD,fi%cell,fi%input,fi%atoms,outDen,inDen)
CALL writeDensity(stars,fi%noco,fi%vacuum,fi%atoms,fi%cell,sphhar,fi%input,fi%sym,fi%oneD,archiveType,CDN_INPUT_DEN_const,&
0,-1.0,results%ef,.FALSE.,inDen)
IF(fi%noco%l_alignMT) CALL rotateMagnetToSpinAxis(fi%vacuum,sphhar,stars&
,fi%sym,fi%oneD,fi%cell,fi%noco,nococonv,fi%input,fi%atoms,inDen,.FALSE.)
END IF
......@@ -193,8 +198,6 @@ CONTAINS
CALL init_chase(mpi,fi%input,fi%atoms,fi%kpts,fi%noco,l_real)
#endif
! Open/allocate eigenvector storage (end)
IF(fi%noco%l_alignMT) CALL rotateMagnetToSpinAxis(fi%vacuum,sphhar,stars&
,fi%sym,fi%oneD,fi%cell,fi%noco,nococonv,fi%input,fi%atoms,inDen,.TRUE.)
scfloop:DO WHILE (l_cont)
iter = iter + 1
IF(hub1data%l_runthisiter.AND.fi%atoms%n_hia>0) THEN
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment