[Wien] Questions regarding xspec and optic

[Gavin Abo]

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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