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

Thu Jul 6 21:46:58 CEST 2017

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 in the 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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