# Ga75In25N test primitive vector treatment in case of PAW and tolsym loose. ecut 5 tolvrs 1.0d-12 tolsym 1.0d-5 #PAW Choose low values, for speed up pawecutdg 10 pawxcdev 0 pawnphi 10 pawntheta 10 # SCF procedure iscf 17 nline 1 nstep 1 ecutsm 0.5 # k-point grid kptopt 1 ngkpt 1 1 1 nshiftk 1 shiftk 0.0 0.0 0.5 #Definition of the atom types and unit cell ntypat 3 znucl 31 49 7 natom 8 typat 1 1 1 2 3 3 3 3 xred 2/3 1/3 2.3921912256E-01 #Ga 2/3 1/3 7.6401272352E-01 #Ga 1/3 2/3 1.7872659079E-03 #Ga 1/3 2/3 5.0304138640E-01 #In 2/3 1/3 4.1694600618E-01 #N 2/3 1/3 9.4475972170E-01 #N 1/3 2/3 1.8242591191E-01 #N 1/3 2/3 7.0780797082E-01 #N acell 6.2789789812E+00 6.2789789812E+00 2.0617481121E+01 # Note that these vectors are slightly misaligned with respect to cartesian axes. This induced incorrect treatment by LibPAW prior to v9.2. rprim 1.0000000000E+00 4.9609008825E-09 -2.0533856472E-08 -4.9999999570E-01 8.6602540626E-01 2.0533856472E-08 -2.2929541732E-08 1.3238377233E-08 1.0000000000E+00 #rprim 1 0 0 # -0.5 sqrt(0.75) 0 # 0 0 1 pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_paw_pbe_standard/Ga.xml, Pseudodojo_paw_pbe_standard/In.xml, Pseudodojo_paw_pbe_standard/N.xml" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t15.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0; #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = X. Gonze #%% keywords = PAW #%% description = #%% Ga75In25N, GGA, PAW. #%% Test correct treatment of primitive vectors that are slightly misaligned with cartesian axes. #%% Was mistreated by LibPAW prior to ABINITv9.2 #%% topics = PAW #%%