The ABINIT Users Mailing List ( CLOSED )

[zhangtingPKU <zhangting@pku.edu.cn>]

Xavier Gonze,您好！

        Thanks very much!

======= 2006-05-22 22:39:00 您在来信中写道：=======

>Dear Zhangting,
>
>Well, the analysis tool cut3d is a bit messy... In the two cases that  
>you cite,
>note that the units are mentioned in the log file of cut3d.  
>Obviously, the produced output file
>should also contain them. Still, in case of doubt, please note that  
>you can easily
>identify what is done by looking in the sources of the main cut3d.F90  
>file (in your first case),
>and in the sources of the wffile.F90 file in the second case (you  
>will locate these files by
>ls */name_of_file in v4.6.5 , while you will need ls */*/name_of_file  
>in v5.1 ).
>A few things will be improved in v5.1.3 of ABINIT, but the real  
>change will come with the
>use of the NANOQUANTA/ETSF file format, starting with ABINIT v5.2 or  
>after ...
>
>In the eigendisplacement case, note that your question is related to  
>the normalization
>adopted for the phonons. This is defined in Phys. Rev. B 55, 10355  
>(1997), see Equ. 51 .
>The masses are expressed with respect to the electron mass (so, mass  
>of H is on the order of 1800).
>This corresponds actually to the atomic system of units ...
>
>Hoping this helps.
>Xavier
>