[Wien] Questions regarding xspec and optic

[Gavin Abo]

Ok, it looks like -so always runs as complex with runsp_lapw, but it 
could affect a complex runsp_lapw calculation without -so.

On 2/11/2013 3:39 PM, Zhu, Jianxin wrote:
> 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" now becomes so messy in version 12.1
>
> Thanks,
>
> Jianxin
>
>
> From: Gavin Abo <gsabo at crimson.ua.edu <mailto:gsabo at crimson.ua.edu>>
> Reply-To: A Mailing list for WIEN2k users 
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Date: Mon, 11 Feb 2013 15:23:08 -0700
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at 
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Subject: Re: [Wien] Questions regarding xspec and optic
>
>     run_lapw and runsp_lapw are different script files.  Are both your
>     runs with "runsp_lapw" with a case.in1c file?
>
>     When you grep the script file, do you also see the following
>     differences?  Notice that there is no "set complex" in 11.1, so
>     that it is always "normal" unless you manually change it in the
>     script file.
>
>     Wien2k 11.1
>
>     username at computername:~/WIEN2k11.1$ grep complex runsp_lapw
>     unset complex        #set -> complex calculation
>
>     Wien2k 12.1
>
>     username at computername:~/WIEN2k12.1$ grep complex runsp_lapw
>     set complex
>     set complex2
>     #unset complex        #set -> complex calculation
>         set complex2 = c
>     #---> complex
>        set complex = c
>        set complex2 = c
>     testinput    $file.in1$complex error_input
>         if (! -e $file.in1${complex}_orig ) cp $file.in1${complex}
>     $file.in1${complex}_orig
>         if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
>         if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig
>     $file.in1${complex}
>         if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
>     testinput    $file.in2$complex2 error_input
>     testinput    $file.indm$complex2 error_input
>     testinput    $file.in1${complex}s lcore
>     testinput    $file.in2${complex2}s error_input
>     testinput    $file.in2$complex2 error_input
>
>     On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:
>>     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 made in
>>     12.1, so that the script "automatically" runs as a "complex"
>>     calculation when it detects the case.in1c file.
>>
>>     I recall I did a quick test with both version 11.1 and version
>>     12.1 when the latter was available. Here is the log
>>
>>     Version 12. 1
>>
>>     Wed Jul 11 14:37:36 MST 2012> (x) lapw0 -p
>>     Wed Jul 11 14:37:45 MST 2012> (x) lapw1 -up -p -c
>>     Wed Jul 11 14:38:22 MST 2012> (x) lapw1 -dn -p -c
>>     Wed Jul 11 14:39:00 MST 2012> (x) lapw2 -up -p -c
>>     Wed Jul 11 14:39:04 MST 2012> (x) sumpara -up -d
>>     Wed Jul 11 14:39:04 MST 2012> (x) lapw2 -dn -p -c
>>     Wed Jul 11 14:39:08 MST 2012> (x) sumpara -dn -d
>>     Wed Jul 11 14:39:09 MST 2012> (x) lcore -up
>>     Wed Jul 11 14:39:09 MST 2012> (x) lcore -dn
>>     Wed Jul 11 14:39:09 MST 2012> (x) mixer
>>
>>
>>     Version 11.1
>>
>>     Wed Jul 11 14:41:22 MST 2012> (x) lapw0 -p
>>     Wed Jul 11 14:41:31 MST 2012> (x) lapw1 -c -up -p
>>     Wed Jul 11 14:42:10 MST 2012> (x) lapw1 -c -dn -p
>>     Wed Jul 11 14:42:49 MST 2012> (x) lapw2 -c -up -p
>>     Wed Jul 11 14:42:57 MST 2012> (x) sumpara -up -d
>>     Wed Jul 11 14:42:57 MST 2012> (x) lapw2 -c -dn -p
>>     Wed Jul 11 14:43:05 MST 2012> (x) sumpara -dn -d
>>     Wed Jul 11 14:43:06 MST 2012> (x) lcore -up
>>     Wed Jul 11 14:43:06 MST 2012> (x) lcore -dn
>>     Wed Jul 11 14:43:07 MST 2012> (x) mixer
>>
>>     From the log, it seems to me "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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