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【求助】ABINIT软件光学计算中动量矩阵的输入文件
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请问一下，想计算BaTiO3的光学性能，输入文件bto.in如下： #Prepare the computation of linear and non-linear optic properties #of BTO crystal : ground-state with few bands, #then non-SCF with a larger number of bands, then ddk for different directions #Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low. ndtset 6 #First dataset : SC run with kpoints in the BTO iscf1 3 nband1 4 nstep1 25 kptopt1 1 nbdbuf1 0 prtden1 1 getden1 0 getwfk1 0 ! Usual file handling data #Second dataset : NSC run with large number of bands, and points in the BTO iscf2 -2 nband2 20 ! This number of bands might be too low for non-linear optics and real part of linear optics nstep2 25 kptopt2 1 getwfk2 1 getden2 1 ! Usual file handling data #Third dataset : NSC run with large number of bands, and points in the the full BTO iscf3 -2 nband3 20 ! This number of bands might be too low for non-linear optics and real part of linear optics nstep3 25 kptopt3 3 getwfk3 2 getden3 1 ! Usual file handling data #Fourth dataset : ddk response function along axis 1 iscf4 -3 nband4 20 ! This number of bands might be too low for non-linear optics and real part of linear optics nstep4 1 nline4 0 kptopt4 3 nqpt4 1 qpt4 0.0d0 0.0d0 0.0d0 rfdir4 1 0 0 rfelfd4 2 getwfk4 3 #Fifth dataset : ddk response function along axis 2 iscf5 -3 nband5 20 ! This number of bands might be too low for non-linear optics and real part of linear optics nstep5 1 nline5 0 kptopt5 3 nqpt5 1 qpt5 0.0d0 0.0d0 0.0d0 rfdir5 0 1 0 rfelfd5 2 getwfk5 3 #Sixth dataset : ddk response function along axis 3 iscf6 -3 nband6 20 ! This number of bands might be too low for non-linear optics and real part of linear optics nstep6 1 nline6 0 kptopt6 3 nqpt6 1 qpt6 0.0d0 0.0d0 0.0d0 rfdir6 0 0 1 rfelfd6 2 getwfk6 3 #Data common to all datasets nshiftk 1 shiftk 0.5 0.5 0.5 ngkpt 4 4 4 ! This is much too low : should be at least 24x24x24 acell 7.50 7.50 7.50 amu 137.33 47.90 16.00 diemac 10.0 ecut 2.00 ! This is also too low iscf 5 ixc 1 natom 5 nbdbuf 2 ntypat 3 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 xred 0.0 0.0 0.0 0.5 0.5 0.5 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 tnons 72*0.0 typat 1 2 3 3 3 tolwfr 1.e-20 znucl 56 22 8 请问为什么无法计算呢？请问以上参数设置哪里有错？谢谢 |
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