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<div class="moz-cite-prefix">Dear Prof. Blaha,<br>
<br>
thank you for your help.<br>
<br>
Regarding a)<br>
There is no entry for unit 12 in lapw1.def<br>
<br>
Regarding b)<br>
I modified the source as suggested and recompiled lapw1. The
problem seems to be solved. The compiler I used is <i>ifort </i><i>13.1.1</i>.<br>
<br>
Best regards,<br>
Daniel Guterding<br>
<br>
On 13/05/15 11:18, Peter Blaha wrote:<br>
</div>
<blockquote cite="mid:555316E5.4010502@theochem.tuwien.ac.at"
type="cite">Hi,
<br>
No, it has nothing to do with FS, but is used eventually in the
NMR calculations.
<br>
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.
<br>
<br>
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.
<br>
<br>
a) check you lapw1.def file: there must not be any line for unit
12
<br>
b) modifiy inilpw.f in SRC_lapw1 and insert a line at the
beginning:
<br>
....
<br>
dokorig=.false.
<br>
writeham=.false. ! <----- insert this line
<br>
<br>
Regards
<br>
<br>
On 05/13/2015 08:00 AM, Daniel Guterding wrote:
<br>
<blockquote type="cite">Dear wien2k users,
<br>
<br>
recently I noticed that wien2k writes out a file called
"fort.12" when
<br>
running lapw1 -band. In the calculations I currently run, this
file
<br>
reaches sizes up to several hundreds of gigabytes and slows down
the
<br>
calculation immensely due to I/O stress.
<br>
<br>
1) What is the purpose of this file? The user guide says
something
<br>
related to Fermi surface plotting, which I don't need here.
<br>
<br>
2) How can I supress this file being written out?
<br>
<br>
Best regards,
<br>
Daniel Guterding
<br>
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