[Wien] Fw: Optical property calculation when spin orbit added
Gavin Abo
gsabo at crimson.ua.edu
Thu Jul 6 22:26:18 CEST 2017
And yes, you should not add RLO (relativistic local orbitals) for optics
[ http://susi.theochem.tuwien.ac.at/reg_user/limitations/ ].
NX number of atoms for which *RLO* is added <-
Should be obvious that this and the NX1 lines related to RLOs should be
deleted from case.inso for doing optics.
On 7/6/2017 2:14 PM, Gavin Abo wrote:
>
> If you are editing case.inso by hand, for NX and NX1, the X needs
> replaced by a number. Though, I would think that you would want to use
> the nice and easy to use interactive initso script in the terminal. [1]
>
> [1]
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10625.html
>
> On 7/6/2017 1:46 PM, shaymlal dayananda wrote:
>> Dear Dr. Abo
>>
>> Thank you for your instruction. I already have tried that post in the
>> forum. It also gave me the same error for "x lapwso -up".
>>
>> About the inso file; Yes I do have case.inso in the working directory
>> and it is copied bellow. Please have a look on it and please tell me
>> if something is wrong in it. In my system I have two uranium and five
>> oxygen. If I am correct, I should not add RLO in optics, and so, I
>> believe the last three lines are correct.
>>
>> WFFIL
>> 4 1 0 llmax,ipr,kpot
>> -12.0000 5.0000 emin,emax (output energy window)
>> 0. 1. 0. direction of magnetization (lattice
>> vectors)
>> NX number of atoms for which RLO is added
>> NX1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat
>> NX times
>> 0 0 0 0 0 number of atoms for which SO is switch
>> off; atoms
>>
>> Thank you in advance.
>>
>> Chami
>>
>>
>> On Thursday, July 6, 2017 12:35 PM, Gavin Abo <gsabo at crimson.ua.edu>
>> wrote:
>>
>>
>> It has been awhile such that I don't remember, but I believe it was
>> recommended not to use runsp_lapw with "-s lapw1 -e lcore" anymore as
>> seen inthe post at [1] even though you still find a reference to it
>> in the WIEN2k 17.1 usersguide under the optic section "8.17.1
>> Execution" on page 177 [2].
>> However, the above issue might come later after you have addressed
>> the current problem. The error shows that there is a problem with
>> your SCFsp-U-SO.inso. Do you still have the file in your WIEN2k
>> working directory from when it was created by initso_lapw? Perhaps
>> it got moved when you did the save_lapw.
>> [1]
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html
>> [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
>>
>> On 7/6/2017 9:25 AM, shaymlal dayananda wrote:
>>> Dear Dr. Karel
>>>
>>> Thank you very much for your support. I tried your method. But
>>> command " runsp_lapw -s lapw1 -e lcore -orb -so" didn't complete.
>>> The error is copied below.
>>>
>>> LAPW1 END
>>> 3730.384u 22.548s 1:02:35.44 99.9% 0+0k 112072+4310136io 8pf+0w
>>> LAPW1 END
>>> 3711.461u 21.067s 1:02:13.63 99.9% 0+0k 114088+4310888io 12pf+0w
>>> forrtl: severe (64): input conversion error, unit 5, file
>>> SCFsp-U-SO.inso
>>> Image PC Routine Line Source
>>> lapwso 0000000000477C6A Unknown Unknown
>>> Unknown
>>> lapwso 0000000000475867 Unknown Unknown
>>> Unknown
>>> lapwso 000000000041D3C8 init_ 124
>>> init.F
>>> lapwso 0000000000422A66 MAIN__ 185
>>> lapwso.F
>>> lapwso 0000000000404706 Unknown Unknown
>>> Unknown
>>> libc.so.6 00002B6606CF8D1D Unknown Unknown
>>> Unknown
>>> lapwso 00000000004045B9 Unknown Unknown
>>> Unknown
>>> 0.053u 0.021s 0:00.89 7.8% 0+0k 3032+16io 4pf+0w
>>>
>>> > stop error
>>>
>>> I already have completed and saved the SCF for spin polarized
>>> calculation with hubbard-U and SO. When I follow the interface it
>>> crashed at "view case.outputjoint". It says /cann't open
>>> case.outputjoint/
>>> /
>>> /
>>> Thank you for your great help.
>>>
>>> Chami
>>>
>>>
>>>
>>> ________________________________________
>>> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>>> Karel Vyborny <vybornyk at fzu.cz>
>>> Sent: Wednesday, July 5, 2017 7:33 AM
>>> To: A Mailing list for WIEN2k users
>>> Subject: Re: [Wien] Optical property calculation when spin orbit added
>>>
>>> Hello Chami,
>>> here's an example of command sequence I used recently (using version 14)
>>> to calculate case.epsilonup with both SO and Hubbard U.
>>>
>>> init_lapw
>>> initso_lapw
>>> runsp_lapw -orb -so
>>> # edit case.in2c (replace TOT by FERMI)
>>> runsp_lapw -s lapw1 -e lcore -orb -so
>>> x optic -c -orb -so -up
>>> x joint -orb -so -up
>>> x kram -up
>>>
>>> Hope it helps. Ask me (preferably on my private email) if you also
>>> want to
>>> check the input files.
>>>
>>> Karel
>>>
>>>
>>>
>>>
>>> --- x ---
>>> dr. Karel Vyborny
>>> Fyzikalni ustav AV CR, v.v.i.
>>> Cukrovarnicka 10
>>> Praha 6, CZ-16253
>>> tel: +420220318459
>>>
>>>
>>> On Tue, 4 Jul 2017, shaymlal dayananda wrote:
>>>
>>> > Dear Prof. Blaha and developers.
>>> >
>>> > I am using Wien2k 14.1 version. I need to calculate the optical
>>> absorption
>>> > spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO)
>>> coupling
>>> > and hubbard-U. I finished a SCF calculation with sp,SO, and
>>> hubbard U.
>>> > Now I want to calculate the absorption spectrum. I followed the
>>> userguide
>>> > and continued with the given steps (pg 173). But it gave me
>>> errors. When I
>>> > go trough the forum, I noticed some steps are changed. But I
>>> couldn't catch
>>> > the correct way. I tried several suggestions, but all failed.
>>> >
>>> > Could you please let me know the correct way to follow for absorption
>>> > spectrum for a system with SP, SO and Hubbard-U added. ?
>>> >
>>> > Thank you in advance.
>>> >
>>> > Chami
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>>
>>
>>
>>
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