[Wien] Problem in SO calculation

[Stefaan Cottenier]

I guess that typos in these posts have caused some confusion. Peter, you 
probably meant -in1new instead of -in1ef? Because what you describe 
looks like the definition of -in1ef as it is found in the update list:

"VERSION_09.2: 29.9.2009

     SRC: various fixes and improvements for the following scripts: 
ana2D_lapw, clean_lapw, dosplot2_lapw, init_lapw, init_phonon_lapw, 
instgen_lapw, lapw0para_lapw, lapw1para_lapw, lapw2para_lapw, 
lapwsopara_lapw, min_lapw, restore_lapw, runfsm_lapw, runsp_c_lapw, 
runsp_lapw, save_lapw, siteconfig_lapw, testpara_lapw, x_lapw.
     setrmt_lapw (slightly modified RMT settings), write_in1_lapw has a 
new option [-ef]. When specified, it will only update the default 
energy-parameters 0.3 to EF-0.2. All scf scripts (run_lapw, ....) take a 
new switch -in1ef, which activates the new option.
     I recommend using -in1ef instead of -in1new N. "

By the way, while searching for this I noticed that the usersguide 
doesn't mention -in1ef at all. The update list is the only source. It 
would be useful to add this to the usersguide.

Stefaan



On 29/05/2013 16:45, Elias Assmann wrote:
> On 05/28/2013 05:32 PM, Peter Blaha wrote:
>>> The default value 0.30 has to be changed. Use the –in1ef switch in
>>> runsp_lapw
>>
>> This is NOT TRUE !  When you use the latest WIEN2k version, I do NOT
>> recommend  -in1ef anymore.  Any 0.30 will be automatically adjusted to
>> EF-0.2 Ry.
>
> I think that the FAQ ("qtlb", "scf") still reflects the "old" situation:
> changing linearization energies manually, and -in1new, if not -in1ef (s
> -in1new still recommended?).  It might be helpful to change that.
>
>      Elias