[Wien] trouble with generating rxesw file

[Gavin Abo]

First, I suggest that you upgrade to WIEN2k 14.2, because some updates 
have been made to SRC_tetra [ http://www.wien2k.at/reg_user/updates/ , 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11178.html 
(patch to only WIEN2k 14.1?)].

Second, this might be due to a bug in SRC_tetra/ados.f.  I think the 
problem might be because dosold1(i,l) is used the first time without 
being initialized (line 85 of ados.f in WIEN2k 14.2). However, 
dosold1(i,l) is not a problem after that (as it is set in line 86).

There seems to be a history behind the problem as described in the old 
post at:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03526.html

It seems that "dosold1=0.0" was used outside the "if(rxes )" and 
"if(rxesw )" statements in the past.  This, however, caused a problem 
for the non-rxesw and non-rxes paths, such that "dosold1=0.0" was moved 
inside the "if(rxes )" statement.

However, it seems that the following line should have also been put 
after the allocate statement (on line 37 of ados.f in WIEN2k 14.2) in 
the "if(rxesw )" statement:

dosold1=0.0

On 5/4/2015 6:04 AM, Tolhurst, Thomas wrote:
>
>
> Hello,
>
> This is an elaboration on an unresolved problem with I am having with 
> rxes calculations. I have asked about this a little bit in a previous 
> post, but the problem has persisted. Any help that can be provided 
> will be greatly appreciated.
>
>
> I am running wien2k version 13.1. I am trying to obtain k-selective 
> rxes spectra through the
> series of commands:
>
> x txspec (this is being done in place of x initxspec)
> x tetra -rxesw 0.76 0.83
> x tetra -rxes
> x txspec
> x lorentz
>
> My case.inxs looks like this:
>
> Title: Atom 1 L3 absorption spectrum
> 6               (atom)
> 1               (n core)
> 0               (l core)
> 0,0.5,0.5       (split, Int1, Int2)
> -40,0.02,20      (EMIN,DE,EMAX)
> EMIS             (type of spectrum)
> 1.00            (S)
> 0.001            (gamma0)
> 1.50            (W only for EMIS)
> AUTO               (AUTO or MANually select Energy ranges for broadening)
>   -16.7193900000000
>   -34.0598400000000
>   -34.1198500000000
>
> My case.int looks like this:
>
> Autocreate Title: Atom 1 L3 absorption spectrum
>  -2.4910127  0.0014700  1.9188713  0.0000000
>     2
>     6    3      l+1
>     0    1      tot
>
> I am using the mBJ potential and after the scf calculation, I end up 
> with Ef = 0.4489051779 and Eg = 4.127 eV. I am using an un-shifted 
> k-mesh. Following that I run lapw2 -qtl -p. I am trying to get rxes 
> spectra by considering k-points only around the edge of the conduction 
> band. For example using E1 = 0.76 and E2 = 0.83.
>
> I run into problems with the execution of tetra -rxesw E1 E2. Since 
> this step fails, the rest
> of the attempt to calculate the spectra fails. After running tetra 
> -rxesw E1 E2 the first entry
> in the weighting file case.rxes will read NAN or be on the order of 
> magnitude of 10^20, whereas all other entries seem to be on the order 
> of 10^1 or less. For example, I tend to find something like this:
>
> $ cat case.rxes
> Energy 0.763 0.829 atom,column   6  3   0  0
>      1     1                 NaN                 NaN
>      1     2  0.994939263910E-02  0.844427585602E+01
>      1     3  0.835545267910E-02  0.724503898621E+01
>      1     4  0.870894733816E-02  0.771706342697E+01
>      1     5  0.780950719491E-02  0.698161888123E+01
>      1     6  0.949013140053E-02  0.821397781372E+01
> ...
>
> If I then run tetra -rxes my case.dos1eV file tends to have several 
> (or even all) entries reading NAN in the second and third columns, or 
> " -2.71202**************           NaN" in  several rows. I have tried 
> varying the parameters in case.int and there seems to be no effect. I 
> have also tried varying E1 and E2 quite widely. It seem that for very 
> large separations of E1 and E2, for example when running:
>
> x tetra -rxesw 0.5 1.5
>
> I get a sensible case.rxes file, the beginning of which is:
>
> Energy 0.500 1.500 atom,column   6  3   0  0
>      1     1  0.100038540363E+01  0.302590393066E+03
>      1     2  0.964178562164E+00  0.299021881104E+03
>      1     3  0.941299080849E+00  0.295303039551E+03
>      1     4  0.928038597107E+00  0.286147766113E+03
>      1     5  0.940963864326E+00  0.297471984863E+03
>      1     6  0.950316071510E+00  0.298051269531E+03
>      1     7  0.450937390327E+00  0.141126739502E+03
>      1     8  0.470923691988E+00  0.147648559570E+03
>      1     9  0.474452346563E+00  0.148927307129E+03
> ....
>
> and the rest of the calculation for the DOS and spectra proceeds 
> without trouble. Having an energy window this large is not practical 
> for me however. In order to compare with my experimental results I 
> need to bring the upper energy limit to about 0.83 Ry. Doing this 
> gives the following case.rxes:
>
> Energy 0.500 0.830 atom,column   6  3   0  0
>      1     1  0.170639701031E+22  0.942095565796E+01
>      1     2  0.194154866040E-01  0.972570705414E+01
>      1     3  0.162541195750E-01  0.901446437836E+01
>      1     4  0.164440535009E-01  0.778677415848E+01
>      1     5  0.144636239856E-01  0.861922359467E+01
>      1     6  0.174109078944E-01  0.925869750977E+01
> ...
>
> with the first entry reading xxxE+22, this already starts causing 
> trouble for the DOS calculation. Matters only get worse if I narrow 
> the energy range. However, it is only ever the weights in the first 
> row that appear as NaN or xxxE+22, the rest of the file is always 
> sensible. Would you have a guess as to what might be causing these 
> first few entries to consistently read NaN, etc? Or any other 
> suggestions about how to proceed?
>
>
> Thank you and very best regards,
>
>
> Thomas
>
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