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[交流]
Abinit 中计算 PDOS 和PJPDOS
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前面有人问abinit中如何计算声子谱，通过这两天的学习，现在把计算声子谱的方法贴出来，供大家使用（以abinit自带的AlAs教程为例） 1. 原来的老办法 在l计算热力学性质的Log文件中提取DOS信息，然后作图 2. Abinit 5.6.3中的方法，我是根据今天在abinit forum里看到程序作者的建议来操作的。大家可以去forum mailing list 看看 重新编译了anaddb后，计算出了声子态密度和分态密度。 下面给出我两个方法计算出来的态密度图 PS：发现最新的abinit版本中很多功能是我们在手册上是没有的，需要我们多多交流，多多研究 |
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zxzj05
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5楼2008-12-04 19:37:52
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fegg7502(金币+2,VIP+0):thanks
fegg7502(金币+2,VIP+0):thanks
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mailing list中的邮件原文，大家根据邮件来改anaddb就可以了 Digging into my files I found an anaddb input that can be used to calculate the PHDOS. The flags that have to be added in the input file are: ifcflag 1 #IFC's are needed #DOS related variables prtdos 1 # 1 for gaussian, 2 for tetrahedrons ng2qpt 35 35 7 # Dense q-mesh for Fourier interpolation q2shft 0.0 0.0 0.0 # Shift for the dense mesh dosdeltae 9.112670E-7 # 0.1 cm-1 frequency step for PHDOS dosmear 1.366900E-5 # 3 cm-1 broadening (only for Gaussian method) At the end of the calculation the results are stored in the PHDOS file There are several columns: # omega PHDOS IPHDOS PJDOS[1] IPJDOS[1] .. PHDOS refers to the total phonon DOS, IPHDOS is the integrated DOS, then we have the contribution due to all the atoms of the first type as well as the corresponding integrated dos. 3 Comments: 1) To call mkphdos you have to modify a bit 17ddb/invars9 commenting out the call to leave_new in the following piece of code if(anaddb_dtset%prtdos/=0 .and. anaddb_dtset%ifcflag/=1) then write(message, '(5a)' )& & ' invars9 : ERROR -',ch10,& & ' ifcflag must be 1 when the calculation of the phonon DOS is required',ch10,& & ' Action : correct ifcflag in your input file.' call wrtout(6,message,'COLL') call leave_new('COLL') end if 2) If I remember well in old versions of abinit there's a small bug (just a missing factor) in the calculation of the integrated type-projected PHDOS. So don't rely on the columns reporting the type-projected IPHDOS. If you need, you can easily integrate the curve using a plotting software such as xmgrace. 3) Be careful when using the tetrahedron method. The CPU time doesn't scale well wrt to the number of Fourier interpolated q-points. This is a general problem I found also in case of electronic DOS calculations. One should do some serious profiling of the tetrahedron routines and the fortran loops to individuate the bottleneck |
2楼2008-12-04 14:13:07
3楼2008-12-04 14:17:20
zxzj05
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fegg7502(金币+3,VIP+0):thanks
fegg7502(金币+3,VIP+0):thanks
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Atom-projected contributions are not directly available because the different contributions arising from atoms of the same type are summed up. Anyway calculating atom-projected contributions is just a matter of changing a bit the routine (17ddb/mkphdos.F90). 区分相同类型原子对声子态密度投影贡献还未成功，Matteo Giantomassi对修改方法简单地提了一下，有兴趣的朋友可以试着修改源程序。 揭开黑匣子的秘密，增加它的功能！ |
7楼2008-12-09 15:29:43
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