The default WIEN2k behavior of run_lapw does only ONE change to case.in1,
namely it puts the current E-fermi into this file. This is done already during
the previous
x lapw2 step.
The rest is done in lapw1:
All energy-parameters of 0.30 (in case.in1) are set automatically to EF-0.2
!!!!
When the energy parameter is NOT 0.30, it will either use this value or search
with E-top/bottom, ....
Please, don't just look into case.in1, but also in case.scf1.
Only there you can see which energy parameters are actually used.
Am 29.05.2013 17:36, schrieb Gavin Abo:
I didn't check carefully, but is seems like run*_lapw scripts without -in1ef
use:
set in1new = 999
and with -in1ef use:
set in1new = -1
Does this make default -in1ef switch behavior in Wien2k 12.1 not work correctly?
On 5/29/2013 8:33 AM, Peter Blaha wrote:
Yes, my doku is sloppy, but I did NOT make a typo.
-in1ef was introduced in WIEN2k_09, but since WIEN2k_10 -in1ef does not
appear as switch, because this is the default behavior anyway.
Therefore it has also been removed from the UG (but unfortunately not from a
faq-page).
-in1new XX still exists, but usually I do not recommend it either,
because in most cases the default behavior is pretty good. An exeption might be
extremely small spheres, where the E-bottom/E-top search fails or is not
optimal.
PS: there will be a small update in the default energies for high-lying
semicore states in WIEN2k_13.
On 05/29/2013 05:04 PM, Stefaan Cottenier wrote:
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
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-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: [email protected]
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