#Definition de la maille #*********************** acell 3*10.260157145 angdeg 3*55.63241086 #Definition du type d'atomes #*************************** ntypat 3 znucl 41 3 8 ixc 7 #Definition des atomes #********************* natom 10 natrd 10 typat 2*1 2*2 6*3 xred -6.2167749428E-04 -6.2167749428E-04 -6.2167749428E-04 4.9937832251E-01 4.9937832251E-01 4.9937832251E-01 2.8311188469E-01 2.8311188469E-01 2.8311188469E-01 7.8311188469E-01 7.8311188469E-01 7.8311188469E-01 7.1853575943E-01 3.6749800127E-01 1.0707868171E-01 1.0707868171E-01 7.1853575943E-01 3.6749800127E-01 3.6749800127E-01 1.0707868171E-01 7.1853575943E-01 8.6749800127E-01 2.1853575943E-01 6.0707868171E-01 6.0707868171E-01 8.6749800127E-01 2.1853575943E-01 2.1853575943E-01 6.0707868171E-01 8.6749800127E-01 #Definition de la base d'ondes planes et de la grille ds l'espace k #****************************************************************** ecut 3 kptopt 1 ngkpt 2 2 2 nshiftk 1 shiftk 0.5 0.5 0.5 nband 34 #Definition de la procedure SCF #****************************** nstep 200 diemac 6.0 toldfe 1.0d-10 ndtset 2 jdtset 1 2 berryopt1 -1 rfdir1 1 1 1 berryopt2 4 efield2 0.0001 0.00 0.00 getwfk2 1 nbdbuf 0 pp_dirpath "$ABI_PSPDIR" pseudos "41nb_001023.pspfhi, 03li.pspfhi, 08o_001023.pspfhi" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tsv4_55.out, tolnlines= 2, tolabs= 1.1e-03, tolrel= 4.0e-04, fld_options=-easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC, DFPT #%% authors = M. Veithen #%% description = #%% LiNbO3, rhombohedral. #%% Test finite electric field #%% Check the corectness of the symmetry operations with non-zero tnons. #%%