!Input file for the anaddb code. Analysis of the SiO2 DDB !Flags ifcflag 1 ! Interatomic force constant flag !Wavevector grid number 1 (coarse grid, from DDB) brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.) ngqpt 4 4 3 ! Monkhorst-Pack indices nqshft 1 ! number of q-points in repeated basic q-cell q1shft 3*0.0 !Effective charges asr 1 ! Acoustic Sum Rule. 1 => imposed asymetrically chneut 1 ! Charge neutrality requirement for effective charges. !Interatomic force constant info dipdip 1 ! Dipole-dipole interaction treatment !Phonon band structure output for band2eps - See note near end for ! dealing with gamma LO-TO splitting issue. eivec 4 !Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 157 ! number of phonons in list 1 qph1l 5.00000000E-01 5.00000000E-01 -5.00000000E-01 1 !Z 4.82142857E-01 4.82142857E-01 -4.82142857E-01 1 4.64285714E-01 4.64285714E-01 -4.64285714E-01 1 4.46428571E-01 4.46428571E-01 -4.46428571E-01 1 4.28571429E-01 4.28571429E-01 -4.28571429E-01 1 4.10714286E-01 4.10714286E-01 -4.10714286E-01 1 3.92857143E-01 3.92857143E-01 -3.92857143E-01 1 3.75000000E-01 3.75000000E-01 -3.75000000E-01 1 3.57142857E-01 3.57142857E-01 -3.57142857E-01 1 3.39285714E-01 3.39285714E-01 -3.39285714E-01 1 3.21428571E-01 3.21428571E-01 -3.21428571E-01 1 3.03571429E-01 3.03571429E-01 -3.03571429E-01 1 2.85714286E-01 2.85714286E-01 -2.85714286E-01 1 2.67857143E-01 2.67857143E-01 -2.67857143E-01 1 2.50000000E-01 2.50000000E-01 -2.50000000E-01 1 2.32142857E-01 2.32142857E-01 -2.32142857E-01 1 2.14285714E-01 2.14285714E-01 -2.14285714E-01 1 1.96428571E-01 1.96428571E-01 -1.96428571E-01 1 1.78571429E-01 1.78571429E-01 -1.78571429E-01 1 1.60714286E-01 1.60714286E-01 -1.60714286E-01 1 1.42857143E-01 1.42857143E-01 -1.42857143E-01 1 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1 1.07142857E-01 1.07142857E-01 -1.07142857E-01 1 8.92857143E-02 8.92857143E-02 -8.92857143E-02 1 7.14285714E-02 7.14285714E-02 -7.14285714E-02 1 5.35714286E-02 5.35714286E-02 -5.35714286E-02 1 3.57142857E-02 3.57142857E-02 -3.57142857E-02 1 1.78571429E-02 1.78571429E-02 -1.78571429E-02 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1 !G 0.00000000E+00 0.00000000E+00 1.25000000E-02 1 0.00000000E+00 0.00000000E+00 2.50000000E-02 1 0.00000000E+00 0.00000000E+00 3.75000000E-02 1 0.00000000E+00 0.00000000E+00 5.00000000E-02 1 0.00000000E+00 0.00000000E+00 6.25000000E-02 1 0.00000000E+00 0.00000000E+00 7.50000000E-02 1 0.00000000E+00 0.00000000E+00 8.75000000E-02 1 0.00000000E+00 0.00000000E+00 1.00000000E-01 1 0.00000000E+00 0.00000000E+00 1.12500000E-01 1 0.00000000E+00 0.00000000E+00 1.25000000E-01 1 0.00000000E+00 0.00000000E+00 1.37500000E-01 1 0.00000000E+00 0.00000000E+00 1.50000000E-01 1 0.00000000E+00 0.00000000E+00 1.62500000E-01 1 0.00000000E+00 0.00000000E+00 1.75000000E-01 1 0.00000000E+00 0.00000000E+00 1.87500000E-01 1 0.00000000E+00 0.00000000E+00 2.00000000E-01 1 0.00000000E+00 0.00000000E+00 2.12500000E-01 1 0.00000000E+00 0.00000000E+00 2.25000000E-01 1 0.00000000E+00 0.00000000E+00 2.37500000E-01 1 0.00000000E+00 0.00000000E+00 2.50000000E-01 1 0.00000000E+00 0.00000000E+00 2.62500000E-01 1 0.00000000E+00 0.00000000E+00 2.75000000E-01 1 0.00000000E+00 0.00000000E+00 2.87500000E-01 1 0.00000000E+00 0.00000000E+00 3.00000000E-01 1 0.00000000E+00 0.00000000E+00 3.12500000E-01 1 0.00000000E+00 0.00000000E+00 3.25000000E-01 1 0.00000000E+00 0.00000000E+00 3.37500000E-01 1 0.00000000E+00 0.00000000E+00 3.50000000E-01 1 0.00000000E+00 0.00000000E+00 3.62500000E-01 1 0.00000000E+00 0.00000000E+00 3.75000000E-01 1 0.00000000E+00 0.00000000E+00 3.87500000E-01 1 0.00000000E+00 0.00000000E+00 4.00000000E-01 1 0.00000000E+00 0.00000000E+00 4.12500000E-01 1 0.00000000E+00 0.00000000E+00 4.25000000E-01 1 0.00000000E+00 0.00000000E+00 4.37500000E-01 1 0.00000000E+00 0.00000000E+00 4.50000000E-01 1 0.00000000E+00 0.00000000E+00 4.62500000E-01 1 0.00000000E+00 0.00000000E+00 4.75000000E-01 1 0.00000000E+00 0.00000000E+00 4.87500000E-01 1 0.00000000E+00 0.00000000E+00 5.00000000E-01 1 !X 1.78571429E-02 1.78571429E-02 4.82142857E-01 1 3.57142857E-02 3.57142857E-02 4.64285714E-01 1 5.35714286E-02 5.35714286E-02 4.46428571E-01 1 7.14285714E-02 7.14285714E-02 4.28571429E-01 1 8.92857143E-02 8.92857143E-02 4.10714286E-01 1 1.07142857E-01 1.07142857E-01 3.92857143E-01 1 1.25000000E-01 1.25000000E-01 3.75000000E-01 1 1.42857143E-01 1.42857143E-01 3.57142857E-01 1 1.60714286E-01 1.60714286E-01 3.39285714E-01 1 1.78571429E-01 1.78571429E-01 3.21428571E-01 1 1.96428571E-01 1.96428571E-01 3.03571429E-01 1 2.14285714E-01 2.14285714E-01 2.85714286E-01 1 2.32142857E-01 2.32142857E-01 2.67857143E-01 1 2.50000000E-01 2.50000000E-01 2.50000000E-01 1 !P 2.44047619E-01 2.44047619E-01 2.44047619E-01 1 2.38095238E-01 2.38095238E-01 2.38095238E-01 1 2.32142857E-01 2.32142857E-01 2.32142857E-01 1 2.26190476E-01 2.26190476E-01 2.26190476E-01 1 2.20238095E-01 2.20238095E-01 2.20238095E-01 1 2.14285714E-01 2.14285714E-01 2.14285714E-01 1 2.08333333E-01 2.08333333E-01 2.08333333E-01 1 2.02380952E-01 2.02380952E-01 2.02380952E-01 1 1.96428571E-01 1.96428571E-01 1.96428571E-01 1 1.90476190E-01 1.90476190E-01 1.90476190E-01 1 1.84523810E-01 1.84523810E-01 1.84523810E-01 1 1.78571429E-01 1.78571429E-01 1.78571429E-01 1 1.72619048E-01 1.72619048E-01 1.72619048E-01 1 1.66666667E-01 1.66666667E-01 1.66666667E-01 1 1.60714286E-01 1.60714286E-01 1.60714286E-01 1 1.54761905E-01 1.54761905E-01 1.54761905E-01 1 1.48809524E-01 1.48809524E-01 1.48809524E-01 1 1.42857143E-01 1.42857143E-01 1.42857143E-01 1 1.36904762E-01 1.36904762E-01 1.36904762E-01 1 1.30952381E-01 1.30952381E-01 1.30952381E-01 1 1.25000000E-01 1.25000000E-01 1.25000000E-01 1 1.19047619E-01 1.19047619E-01 1.19047619E-01 1 1.13095238E-01 1.13095238E-01 1.13095238E-01 1 1.07142857E-01 1.07142857E-01 1.07142857E-01 1 1.01190476E-01 1.01190476E-01 1.01190476E-01 1 9.52380952E-02 9.52380952E-02 9.52380952E-02 1 8.92857143E-02 8.92857143E-02 8.92857143E-02 1 8.33333333E-02 8.33333333E-02 8.33333333E-02 1 7.73809524E-02 7.73809524E-02 7.73809524E-02 1 7.14285714E-02 7.14285714E-02 7.14285714E-02 1 6.54761905E-02 6.54761905E-02 6.54761905E-02 1 5.95238095E-02 5.95238095E-02 5.95238095E-02 1 5.35714286E-02 5.35714286E-02 5.35714286E-02 1 4.76190476E-02 4.76190476E-02 4.76190476E-02 1 4.16666667E-02 4.16666667E-02 4.16666667E-02 1 3.57142857E-02 3.57142857E-02 3.57142857E-02 1 2.97619048E-02 2.97619048E-02 2.97619048E-02 1 2.38095238E-02 2.38095238E-02 2.38095238E-02 1 1.78571429E-02 1.78571429E-02 1.78571429E-02 1 1.19047619E-02 1.19047619E-02 1.19047619E-02 1 5.95238095E-03 5.95238095E-03 5.95238095E-03 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1 !G 0.00000000E+00 1.56250000E-02 0.00000000E+00 1 0.00000000E+00 3.12500000E-02 0.00000000E+00 1 0.00000000E+00 4.68750000E-02 0.00000000E+00 1 0.00000000E+00 6.25000000E-02 0.00000000E+00 1 0.00000000E+00 7.81250000E-02 0.00000000E+00 1 0.00000000E+00 9.37500000E-02 0.00000000E+00 1 0.00000000E+00 1.09375000E-01 0.00000000E+00 1 0.00000000E+00 1.25000000E-01 0.00000000E+00 1 0.00000000E+00 1.40625000E-01 0.00000000E+00 1 0.00000000E+00 1.56250000E-01 0.00000000E+00 1 0.00000000E+00 1.71875000E-01 0.00000000E+00 1 0.00000000E+00 1.87500000E-01 0.00000000E+00 1 0.00000000E+00 2.03125000E-01 0.00000000E+00 1 0.00000000E+00 2.18750000E-01 0.00000000E+00 1 0.00000000E+00 2.34375000E-01 0.00000000E+00 1 0.00000000E+00 2.50000000E-01 0.00000000E+00 1 0.00000000E+00 2.65625000E-01 0.00000000E+00 1 0.00000000E+00 2.81250000E-01 0.00000000E+00 1 0.00000000E+00 2.96875000E-01 0.00000000E+00 1 0.00000000E+00 3.12500000E-01 0.00000000E+00 1 0.00000000E+00 3.28125000E-01 0.00000000E+00 1 0.00000000E+00 3.43750000E-01 0.00000000E+00 1 0.00000000E+00 3.59375000E-01 0.00000000E+00 1 0.00000000E+00 3.75000000E-01 0.00000000E+00 1 0.00000000E+00 3.90625000E-01 0.00000000E+00 1 0.00000000E+00 4.06250000E-01 0.00000000E+00 1 0.00000000E+00 4.21875000E-01 0.00000000E+00 1 0.00000000E+00 4.37500000E-01 0.00000000E+00 1 0.00000000E+00 4.53125000E-01 0.00000000E+00 1 0.00000000E+00 4.68750000E-01 0.00000000E+00 1 0.00000000E+00 4.84375000E-01 0.00000000E+00 1 0.00000000E+00 5.00000000E-01 0.00000000E+00 1 !N !Wavevector list number 2 (Cartesian directions for non-analytic gamma phonons) !The output for this calculation must be cut-and-pasted into the ! t59_out.freq file to be used as band2eps input to get proper LO-TO ! splitting at gamma. Note that gamma occurrs twice. nph2l 1 ! number of directions in list 2 qph2l 1.0 0.0 0.0 0.0 # This line added when defaults were changed (v5.3) to keep the previous, old behaviour symdynmat 0 #%% #%% [setup] #%% executable = anaddb #%% test_chain = trf2_1.in, trf2_3.in, trf2_4.in, trf2_5.in, trf2_6.in, trf2_7.in #%% input_ddb = trf2_3.ddb.out #%% [files] #%% files_to_test = #%% trf2_5.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options=-easy #%% psp_files = 13al.981214.fhi, 33as.pspnc #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = #%% keywords = #%% description = #%%