[Wien] How to calculate orbital moment and HFF?

[Stefaan Cottenier]

lapwdm and lapwdmc are two binary executables that should be present 
both in a full wien2k installation (one handles real cases, the other 
complex cases):

ls -l lapwdm*
-rwxr-xr-x 1 stefaan5 u500 1171021 2010-02-12 10:38 lapwdm
-rwxr-xr-x 1 stefaan5 u500 1171021 2010-02-12 10:38 lapwdmc
lrwxrwxrwx 1 stefaan5 u500      10 2010-02-12 10:25 lapwdmcpara -> 
lapwdmpara
lrwxrwxrwx 1 stefaan5 u500      15 2010-02-12 10:25 lapwdmpara -> 
lapwdmpara_lapw
-rwxr-xr-x 1 stefaan5 u500    8656 2009-10-02 16:30 lapwdmpara_lapw

Go to the SRC_lapwdm directory, and verify whether lapwdm and lapwdmc 
are present there. If so, copy them one directory higher up. If one of 
them is not present, check the compile.msg file in SRC_lapwdm to find 
out what went wrong during compilation.

Stefaan



Bin Shao wrote:
> Dear Stefaan,
> 
> Thank you for your kindly suggestions.
> 
>>* execute lapwdm for spin-up, with the same options as you see in :log 
>>for lapw2 (x lapwdm -up <+other options>)
> 
> I check :log and find that "(x) lapw2 -c -up -so -p", so I did a calculation by using command: x lapwdm -c -up -so -p, but some errors come
> 
> bash: lapwdmc: command not found
> 
> it seems the program did not found the command lapwdmc. I don't know 
> whether this error comes from my installation or the code itself. Then I 
> check the install_dir and find the scripts lapwdm, lapwdmcpara -> 
> lapwdmpara, lapwdmpara -> lapwdmpara_lapw, and lapwdmpara_lapw. Besides 
> I can do a SO calculation by command: x lapwso -c -up -p.
> 
> Next, I try a calculation by command: x lapwdm -up -p -so and it 
> finishes successfully. But the file Fe.scfdmup is empty.
> 
> I am puzzled:
> 1) What the difference between lapwdm and lapwdmc?
> 2) Why the Fe.scfdmup is empty.
> 
> Thank you in advance.
> 
> Best wishes,
> 
> -- 
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
> 
> 
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-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be