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月空星痕金虫 (小有名气)
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[求助]
计算NIAL-简单立方结构声子出问题！在线等~~~~~
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运用abinit软件计算NIAL-简单立方结构声子谱时，画图时出现波浪线的声子谱求高手指点迷津！！！！ 附件为我的声子谱，在高对称点Gamma-X之间的图像。 这是我的in文件，求高手指导呀！困扰很久了！！！ # Crystalline NiAl : computation of the phonon spectrum ndtset 37 #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 1.25000000E-01 0.00000000E+00 0.00000000E+00 qpt5 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt6 3.75000000E-01 0.00000000E+00 0.00000000E+00 qpt7 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt8 1.25000000E-01 1.25000000E-01 0.00000000E+00 qpt9 2.50000000E-01 1.25000000E-01 0.00000000E+00 qpt10 3.75000000E-01 1.25000000E-01 0.00000000E+00 qpt11 5.00000000E-01 1.25000000E-01 0.00000000E+00 qpt12 2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt13 3.75000000E-01 2.50000000E-01 0.00000000E+00 qpt14 5.00000000E-01 2.50000000E-01 0.00000000E+00 qpt15 3.75000000E-01 3.75000000E-01 0.00000000E+00 qpt16 5.00000000E-01 3.75000000E-01 0.00000000E+00 qpt17 5.00000000E-01 5.00000000E-01 0.00000000E+00 qpt18 1.25000000E-01 1.25000000E-01 1.25000000E-01 qpt19 2.50000000E-01 1.25000000E-01 1.25000000E-01 qpt20 3.75000000E-01 1.25000000E-01 1.25000000E-01 qpt21 5.00000000E-01 1.25000000E-01 1.25000000E-01 qpt22 2.50000000E-01 2.50000000E-01 1.25000000E-01 qpt23 3.75000000E-01 2.50000000E-01 1.25000000E-01 qpt24 5.00000000E-01 2.50000000E-01 1.25000000E-01 qpt25 3.75000000E-01 3.75000000E-01 1.25000000E-01 qpt26 5.00000000E-01 3.75000000E-01 1.25000000E-01 qpt27 5.00000000E-01 5.00000000E-01 1.25000000E-01 qpt28 2.50000000E-01 2.50000000E-01 2.50000000E-01 qpt29 3.75000000E-01 2.50000000E-01 2.50000000E-01 qpt30 5.00000000E-01 2.50000000E-01 2.50000000E-01 qpt31 3.75000000E-01 3.75000000E-01 2.50000000E-01 qpt32 5.00000000E-01 3.75000000E-01 2.50000000E-01 qpt33 5.00000000E-01 5.00000000E-01 2.50000000E-01 qpt34 3.75000000E-01 3.75000000E-01 3.75000000E-01 qpt35 5.00000000E-01 3.75000000E-01 3.75000000E-01 qpt36 5.00000000E-01 5.00000000E-01 3.75000000E-01 qpt37 5.00000000E-01 5.00000000E-01 5.00000000E-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 only4.709 4.709 7.640 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 nspplo 2 #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 2 # 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*5.4330099070 # 5.4092Angstorm !5.4092/0.529 Ha rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 #Definition of the atom types ntypat 2 # There is only one type of atom znucl 13 28 # 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, the only type is Silicon. #Definition of the atoms natom 2 # There are two atoms typat 1 2 # They both are of type 1, that is, Silicon. xred # This keyword indicate that the location of the atoms # will follow, one triplet of number for each atom 0.0 0.0 0.0 0.5 0.5 0.5 #Gives the number of band, explicitely (do not take the default) nband 8 occopt 3 #Exchange-correlation functional ixc 11 # LDA Teter Pade parametrization #Definition of the planewave basis set ecut 32.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid ngkpt 8 8 8 nshiftk 1 shiftk 0.5 0.5 0.5 #Definition of the SCF procedure iscf 7 # Self-consistent calculation, using algorithm 5 nstep 60 # 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).  NIAL-声子谱.JPG [ 来自科研家族 材料家族 ] |
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月空星痕
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4楼2012-11-20 10:46:55
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3楼2012-11-20 10:46:01
