[Wien] :RTO not present in case.scf (WIEN2k 13.1)

[Yamiel Abreu Alfonso]

Thanks for the answer.

It looks logic to minimize the output during an optimization. Actually, I feel the optimization more fast now. I was using the
MSR1a to optimize the internal positions.

But, after the optimization I did a new full scf calculation, after save_lapw and init_lapw, and the :RTO was not present. I will check it again.

Thanks a lot,

Best regards.

Yamiel.

  
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Message: 2
Date: Mon, 14 Oct 2013 19:08:47 -0500
From: Laurence Marks<L-marks at northwestern.edu>
To: A Mailing list for WIEN2k users<wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] :RTO not present in case.scf (WIEN2k 13.1)
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	<CANkSMZCFuWGhObj4f8_DEgBv=CU04Yf3oG1G1d6=KPDahUmP6Q at mail.gmail.com>
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The line is new -- it did not seem sensible (to me) to calculate :RTO
when atom positions are changing, only when converging a density. (I
was trying to minimize output a little.) This can be changed (i.e.
comment out the if statement and corresponding endif) if people want
it.

On Mon, Oct 14, 2013 at 7:03 PM, Gavin Abo<gsabo at crimson.ua.edu>  wrote:

> If SRC_mixer/mixer.F of Wien2k 13.1 is opened in a text editor, it looks
> like :RTO is printed by line 795.
>
> Line 792 seems new:
>
> if(.not.useatoms)then
>
> This if statement looks like it might not allow printing of :RTO for certain
> mixing algorithms:
>
> MSRxa, where x = 1 or 2
> MSECa
> MSECb
>
> :RTO is likely printed for any of the other algorithms (described in the UG
> or SRC_mixer/README_6.0.pdf) set in case.inm.
>
> On 10/14/2013 2:35 PM, Yamiel Abreu Alfonso wrote:
>
> Hello WIEN2k Users:
>
>   I am using WIEN2k 13.1 to calculate hyperfine parameters in semiconductors
> samples and I use the related values outputs:
>
> :EFG
>
> :ETA
>
> :HFF
>
> :RTO
>
>   I recently updated to the last WIEN2k version (13.1) and the parameter :RTO
> is not present in the case.scf file after a complete SCF calculation.
>
>   Did that parameter name change?
>
>   I should set other options to get that parameter value?
>
>   I checked the UserGuide and it is still mentioned in the section "4.4 The
> ?history? file case.scf".
>
> :RTOxx  Density for atom xx at the nucleus (first radial mesh point)
>
>   So, it is strange that is not present in the case.scf file.
>
>   Any comment or answer is really appreciated.
>
>   Best regards.
>
>   Yamiel.
>
>

-- Professor Laurence Marks Department of Materials Science and 
Engineering Northwestern University www.numis.northwestern.edu 
1-847-491-3996 "Research is to see what everybody else has seen, and to 
think what nobody else has thought" Albert Szent-Gyorgi