[Wien] Questions regarding xspec and optic

[Zhu, Jianxin]

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 straightened out.

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 16:10:55 -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

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$<mailto:username at computername:%7E/WIEN2k11.1$> grep complex runsp_lapw
unset complex        #set -> complex calculation

Wien2k 12.1

username at computername:~/WIEN2k12.1$<mailto:username at computername:%7E/WIEN2k12.1$> 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