[Wien] Questions regarding xspec and optic

[Zhu, Jianxin]

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