[Wien] Supressing output of fort.12 file

[Peter Blaha]

Hi,
No, it has nothing to do with FS, but is used eventually in the NMR 
calculations.
However, in principle it should be written only if you have a unit 12 in 
the lapw1.def file, which should "never" be the case.

When checking this, however, I found that the corresponding logical 
variable "writeham" is never set to .false. and maybe your compiler sets 
this therefore to .true. by default.

a) check you lapw1.def file:  there must not be any line for unit 12
b) modifiy inilpw.f in SRC_lapw1 and insert a line at the beginning:
....
       dokorig=.false.
       writeham=.false.        ! <-----   insert this line

Regards

On 05/13/2015 08:00 AM, Daniel Guterding wrote:
> Dear wien2k users,
>
> recently I noticed that wien2k writes out a file called "fort.12" when
> running lapw1 -band. In the calculations I currently run, this file
> reaches sizes up to several hundreds of gigabytes and slows down the
> calculation immensely due to I/O stress.
>
> 1) What is the purpose of this file? The user guide says something
> related to Fermi surface plotting, which I don't need here.
>
> 2) How can I supress this file being written out?
>
> Best regards,
> Daniel Guterding
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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