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<div>Dear Professor Blaha,<br />
<br />
Thank you very much for your comments.<br />
<br />
Best regards, Y. Taghipour<br />
PhD student, Physics Group, AEOI, Tehran, Iran<br />
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<div>> It does not work that way and you should (CAN) NOT do that.<br />
> (At present you can add only ONE local orbital, so you cannot include
2p <br />
> and 3p and 4p<br />
> simultaneously.)<br />
> These states would be so sharp, that you would miss them in a DOS plot
<br />
> anyway.<br />
><br />
> You can get their energy from the scf file and eventually plot them as
<br />
> delta-function peak in a DOS-plot,<br />
> although the E-range is so big, that you do not see any details in the
<br />
> valence region.<br />
><br />
> The error from lstart is most likely because you have changed the inst
<br />
> file manually (and in a wrong way).<br />
><br />
><br />
> Am 07.12.2011 16:26, schrieb yavar Taghipour Azar:<br />
>> Dear Wien2k Users,<br />
>> As I understand, the energy cut-off specified in lstart
duringinit_lapw <br />
>> (usually -6.0 Ry) defines the separation into core andvalence
states. In <br />
>> my work, by taking a smaller size muffin-tinsphere, I want to move
some <br />
>> core electrons to valence region and seetheir contribution in
density of <br />
>> states. To be consistent, I have todecrease the default value (-6.0
Ry) <br />
>> to a lower point. But, when I usethe energy cutoff smaller than
-10Ry I <br />
>> get the following error messageafter execution of
x_lstart:<br />
>> “command ****/lstart lstart.def failed”<br
/>
>> also I have changed my case.inst file to include core orbitals
andhave <br />
>> used larger energy windows in case.in1_st and case.in2_st, butthe
<br />
>> resulting outputs remained unchanged.To be more specific, my case
is Ti. <br />
>> The code considers 3s,3p,3d,4s asvalence states and 1s,2s,2p as
core <br />
>> states automatically. I would liketo add the 2s and 2p into the
default <br />
>> valence states and for thispurpose I wonder if I have to use a
cut-off <br />
>> energy as low as -38Ry.Any suggestions to manage the problem is
highly <br />
>> appreciated.<br />
>> Best regards,Yavar Taghipour,Physics Group, AEOI, Tehran, <br />
>> Iran._______________________________________________Wien mailing
<br />
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> -- <br />
><br />
>
P.Blaha<br />
>
--------------------------------------------------------------------------<br
/>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br />
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