CBS
kolkata-700098
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CBS
kolkata-700098
*"The happiest people do not always have the best of all,* * they simply
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My best guess is that you have atomic positions such as 0. 0.6667
which have to be 0. 0.6667, i.e. high accuracy.
This problem is patched in more recent versions, and you are using a
very old version.
Of course, since you have opted not to provide sufficient information
about your
much In Advance.
With Regards,
Prasenjit Roy
Radboud University
Nijmegen
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> Albert Szent-Gyorgi
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Dear Wien2k users,
I am using aim to analyze charges of atoms in unit cell. The system I
am looking at is FeTe with formal charge 2+ for Fe and 2- for Te. The
keyword in case.inaim I used is Surf, and below is the last several
lines of output file case.outputaim for Fe.
Error analysis, values in
It is important to recognize that "2+" and "2-" are the valences, NOT
the charges. The term "formal charges" is in my opinion dangerously
misleading. Valences go back to Pauling, and are an insight into the
bonding. You might find
Surface Science 606 (2012) 344 and the references therein useful, or
this structure the same
as the zinc blende structure, if they are ?same why don?t they have the same
name?.
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the
values of x( 0, 0.25, .05, 0.75,1).
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en at zeus.theochem.tuwien.ac.at
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jit Roy
> Radboud University
> Nijmegen
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Hi Gavin,
>In your step 4, you are using runsp_lapw for a "complex" calculation. If you
>look at the script "runsp_lapw" in 11.1, you should find that it always runs
>as a "normal" calculation unless you "manually" change it so >that it runs as
>a "complex" calculation. An improvement was mad
1. [On the other hand, with
> "so" option, if we "run_lapw", lapw2 will run "complex" automatically.]
> I appreciate if you can clarify this issue.
>
>
> Thanks,
>
> Jianxin
>
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Gavin,
I'm quite sure I ran both versions with "runsp_lapw" with a case.in1c file.
Your simple grep does not necessarily indicate version 11.1 does not
automatically run "complex".
Do you want me send you a case with *.in1c so that you can test on your machine?
It is surprising that "runsp_lapw"
runsp_lapw" in the version 11.1 was
>> doing the same as that in the version 12.1. [On the other hand,
>> with "so" option, if we "run_lapw", lapw2 will run "complex"
>> automatically.]
>> I appreciate if you can clarify this issue.
>>
>>
>> Thanks,
>>
>> Jianxin
>>
>
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It is a debug line for a now patched blocksize problem -- the print
statement probably should have been commented out but was not. Either
ignore, or comment out the lines:
dscgst.F:print*,'_nb in dscgst.F',nb,BLOCKSIZE
zhcgst.F:print*,'_nb in zhcgst.F',nb,BLOCKSIZE
On Mon, Feb 11,
Gavin,
"but it could affect a complex runsp_lapw calculation without -so."
Can you give me an example case that "runsp_lapw" for complex case without ?so
is breaking down in version 11.1 and what's the indicator for this breakdown?
I believe it is very important to have this point straight
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