# Al2O3, in the rhombohedral unit cell with different axis types ndtset 4 prtvol -1 # Rhombohedral axes; full set of symmetries and full set of atoms acell1 3*9.6937 angdeg1 3*55.33 ecut1 2.0 natom1 10 nband1 30 nsym1 12 symrel1 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 tnons1 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 0.500000000000000 xred1 0.352 0.352 0.352 -0.352 -0.352 -0.352 0.852 0.852 0.852 -0.852 -0.852 -0.852 0.556 -0.056 0.250 0.250 0.556 -0.056 -0.056 0.250 0.556 -0.556 0.056 -0.250 -0.250 -0.556 0.056 0.056 -0.250 -0.556 typat1 4*1 6*2 # Rhombohedral axes; irreducible unit cell and space group acell2 3*9.6937 angdeg2 3*55.33 ecut2 2.0 natrd2 2 natom2 10 nband2 30 spgaxor2 2 spgroup2 167 xred2 0.352 0.352 0.352 0.556 -0.056 0.250 typat2 1 2 # Hexagonal axes; irreducible unit cell and space group natrd3 2 chkprim3 0 spgaxor3 1 spgroup3 167 xred3 0. 0. 0.3520 0.3063 0. 0.25 acell3 8.9856470757 8.9856470757 24.549430318 angdeg3 90.0 90.0 120.0 natom3 30 nband3 75 ecut3 3.0 typat3 1 2 # Hexagonal axes; full unit cell and space group chkprim4 0 spgaxor4 1 spgroup4 167 acell4 8.9856470757 8.9856470757 24.549430318 angdeg4 90.0 90.0 120.0 natom4 30 nband4 75 ecut4 3.0 typat4 1 2 2 1 2 2 2 2 1 1 1 2 2 1 2 2 2 2 1 1 1 2 2 1 2 2 2 2 1 1 xred4 0.0000000000E+00 0.0000000000E+00 3.5200000000E-01 3.0630000000E-01 0.0000000000E+00 2.5000000000E-01 6.9370000000E-01 6.9370000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 8.5200000000E-01 0.0000000000E+00 6.9370000000E-01 7.5000000000E-01 0.0000000000E+00 3.0630000000E-01 2.5000000000E-01 6.9370000000E-01 0.0000000000E+00 7.5000000000E-01 3.0630000000E-01 3.0630000000E-01 7.5000000000E-01 0.0000000000E+00 0.0000000000E+00 6.4800000000E-01 0.0000000000E+00 0.0000000000E+00 1.4800000000E-01 6.6666666700E-01 3.3333333300E-01 6.8533333300E-01 9.7296666700E-01 3.3333333300E-01 5.8333333300E-01 3.6036666700E-01 2.7033333000E-02 5.8333333300E-01 6.6666666700E-01 3.3333333300E-01 1.8533333300E-01 6.6666666700E-01 2.7033333000E-02 8.3333333000E-02 6.6666666700E-01 6.3963333300E-01 5.8333333300E-01 3.6036666700E-01 3.3333333300E-01 8.3333333000E-02 9.7296666700E-01 6.3963333300E-01 8.3333333000E-02 6.6666666700E-01 3.3333333300E-01 9.8133333300E-01 6.6666666700E-01 3.3333333300E-01 4.8133333300E-01 3.3333333300E-01 6.6666666700E-01 1.8666667000E-02 6.3963333300E-01 6.6666666700E-01 9.1666666700E-01 2.7033333000E-02 3.6036666700E-01 9.1666666700E-01 3.3333333300E-01 6.6666666700E-01 5.1866666700E-01 3.3333333300E-01 3.6036666700E-01 4.1666666700E-01 3.3333333300E-01 9.7296666700E-01 9.1666666700E-01 2.7033333000E-02 6.6666666700E-01 4.1666666700E-01 6.3963333300E-01 9.7296666700E-01 4.1666666700E-01 3.3333333300E-01 6.6666666700E-01 3.1466666700E-01 3.3333333300E-01 6.6666666700E-01 8.1466666700E-01 intxc 1 ixc 1 kptopt 1 nkpt 1 ngkpt 1 1 1 shiftk 0.5 0.5 0.5 ntypat 2 toldff 5.00000000E-06 znucl 13.000 8.000 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/13al.pspgth, PseudosTM_pwteter/8o.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t96.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Al2O3 cell in rhombohedric cell with different axes. #%% Dataset 1 : Rhombohedral axes; full set of symmetries and full set of atoms #%% Dataset 2 : Rhombohedral axes; irreducible unit cell and space group #%% Dataset 3 : Hexagonal axes; irreducible unit cell and space group #%% Dataset 4 : Hexagonal axes; full unit cell and space group #%% The results are equivalent for Dataset 1 and 2 and Dataset 3 and 4. #%% topics = UnitCell #%%