[Wien] Fw: Optical property calculation when spin orbit added

Gavin Abo gsabo at crimson.ua.edu
Thu Jul 6 22:14:49 CEST 2017


If you are editing case.inso by hand, for NX and NX1, the X needs 
replaced by a number.  Though, I would think that 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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