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[求助]
abinit 计算声子谱无法运行求助，急急急！
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救急，请教各位大神帮忙，计算铝的声子谱，为什得不到DDB文件，下面是in文件帮忙修改一下，非常感谢！ # Crystalline al : computation of the phonon spectrum ndtset 18 #Set 1 : ground state self-consistency getwfk1 0 # Cancel default kptopt1 1 # Automatic generation of k points, taking # into account the symmetry nqpt1 0 # Cancel default tolvrs1 1.0d-18 # SCF stopping criterion (modify default) rfphon1 0 # Cancel default #Q vectors for all datasets #Complete set of symmetry-inequivalent qpt chosen to be commensurate # with kpt mesh so that only one set of GS wave functions is needed. #Generated automatically by running GS calculation with kptopt=1, # nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set # file as qpt set. Set nstep=1 so only one iteration runs. nqpt 1 # One qpt for each dataset (only 0 or 1 allowed) # This is the default for all datasets and must # be explicitly turned off for dataset 1. qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt4 1.66666667E-01 0.00000000E+00 0.00000000E+00 qpt5 3.33333333E-01 0.00000000E+00 0.00000000E+00 qpt6 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt7 1.66666667E-01 1.66666667E-01 0.00000000E+00 qpt8 3.33333333E-01 1.66666667E-01 0.00000000E+00 qpt9 5.00000000E-01 1.66666667E-01 0.00000000E+00 qpt10 -3.33333333E-01 1.66666667E-01 0.00000000E+00 qpt11 -1.66666667E-01 1.66666667E-01 0.00000000E+00 qpt12 3.33333333E-01 3.33333333E-01 0.00000000E+00 qpt13 5.00000000E-01 3.33333333E-01 0.00000000E+00 qpt14 -3.33333333E-01 3.33333333E-01 0.00000000E+00 qpt15 5.00000000E-01 5.00000000E-01 0.00000000E+00 qpt16 5.00000000E-01 3.33333333E-01 1.66666667E-01 qpt17 -3.33333333E-01 3.33333333E-01 1.66666667E-01 qpt18 -3.33333333E-01 5.00000000E-01 1.66666667E-01 #Set 2 : Response function calculation of d/dk wave function iscf2 -3 # Need this non-self-consistent option for d/dk kptopt2 2 # Modify default to use time-reversal symmetry rfphon2 0 # Cancel default rfelfd2 2 # Calculate d/dk wave function only tolwfr2 1.0d-22 # Use wave function residual criterion instead #Set 3 : Response function calculation of Q=0 phonons and electric field pert. getddk3 2 # d/dk wave functions from last dataset kptopt3 2 # Modify default to use time-reversal symmetry rfelfd3 3 # Electric-field perturbation response only #Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all datasets) getwfk 1 # Use GS wave functions from dataset1 kptopt 3 # Need full k-point set for finite-Q response rfphon 1 # Do phonon response rfatpol 1 1 # Treat displacements of all atoms rfdir 1 1 1 # Do all directions (symmetry will be used) tolvrs 1.0d-8 # This default is active for sets 3-10 ####################################################################### #Common input variables #Definition of the unit cell acell 3*7.50 # This is equivalent to 7.6 7.6 7.6 rprim 0.0 0.5 0.5 # In lessons 1 and 2, these primitive vectors 0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1 0.5 0.5 0.0 # that is, the default. #Definition of the atom types ntypat 1 # There are two types of atom znucl 13 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, type 1 is the Aluminum, # type 2 is the Arsenic. #Definition of the atoms natom 1 # There are one atom typat 1 # The atom is of type 1 (Al) xred 0.0 0.0 0.0 #Gives the number of band, explicitely (do not take the default) nband 4 #Exchange-correlation functional ixc 1 # LDA Teter Pade parametrization #Definition of the planewave basis set ecut 6.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid ngkpt 8 8 8 nshiftk 4 # Use one copy of grid only (default) shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid 0.0 0.5 0.0 0.5 0.0 0.0 0.5 0.5 0.5 #Definition of the SCF procedure iscf 5 # Self-consistent calculation, using algorithm 5 nstep 25 # Maximal number of SCF cycles diemac 9.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # The dielectric constant of AlAs is smaller that the one of Si (=12). # add to conserve old < 6.7.2 behavior for calculating forces at each SCF step optforces 1 #%%<BEGIN TEST_INFO> #%% [setup] #%% executable = abinit #%% test_chain = trf2_1.in, trf2_3.in, trf2_4.in, trf2_5.in, trf2_6.in, trf2_7.in #%% [files] #%% files_to_test = #%% trf2_1.out, tolnlines= 13, tolabs= 4.294e-05, tolrel= 5.000e-04, fld_options=-medium #%% psp_files = 13al.981214.fhi, 33as.pspnc #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% author = #%% keywords = NC, DFPT #%% description = #%%<END TEST_INFO> |
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