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

Thu Jul 13 19:25:15 CEST 2017

Dear Dr. Abo
Thank you for your advises. 
If I summarize the problem so far; I was trying to finish OPTIC for a system with sp,Hubbard-U and SO

01. I had finished SCF with sp/U/SO. and continued OPTIC. When I run "opticc  -so -orb -up" , I got  case.vectorsoup error When I first get case.vectorsoup error in [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16062.html ] , I didn't have set anything  for "export SCRACH" in my bashrc or in job scripts. 
With this the error was
ERROR:'OPTIC' -  can't open unit: 10                                               
 'OPTIC' -  filename: /scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup       
 'OPTIC' -  status: OLD          form: UNFORMATTED02
After your advice to set export SCRATCH=./ , we added export SCRACH=$PBS_O_WORKDIR in job scripts instead of putting it bashrc. And I tried a test case.Now I have empty case.vectorsoup and case.vectorsodn files after completion of SCF with Hubbard-U and SO. With this I have /global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup
With this I didn't continue with OPTIC because the files are empty and it will end up with error. I wanted to make it correct before checking for OPTIC
I checked xxxxxx.yak.local . It always change, when I submit jobs. (ex. If I finish SCF and then submit for SO, it changes)
Thus, as you said, may be it is better to change to 17.1 version. Actually I feel tired going back and forth with all these troubles I had up to now.   

However, I would like to know if I want to try everything is a single job, Can I run all the commands below in a single script without going through interface. ( I mean just submitting it through terminal)

runsp_lapw -p  -so  -dm  -orb  -ec 0.0001 -cc 0.001
x kgen -so 
x lapw1 -up
 x lapw1 -dnx lapwso -up
x lapw2 -so -fermi -up
x lapw2 -so -fermi -dn
x lcore -up
x lcore -dnx lapw1 -up 
etc
Thank you very muchChami

    On Wednesday, July 12, 2017 11:08 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

  "x lapwso -up" creates uplapwso.def with WIEN2k 17.1.  If your using WIEN2k 14.1 as mentioned at

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16027.html

 it seems that version creates lapwso.def instead.

 Using "./" is not a requirement, I just suggested trying it.  That is because if I recall correctly, there were many reports in the mailing list of users having frequent success using "./", but more failures when using something else.

 Your post below seems to be a mix of unorganized information.

 In the error message you previously reported [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16062.html ], there was:

 /scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup

 It sounds like this is a result of "export SCRATCH=$PBS_O_WORKDIR" in your job script.

 The lapwso.def should have the same path above, such that a non-empty SCFsp-U-SO.vectorsoup should exist in /scratch/10820461.yak.local/ if it was generated by lapwso without any errors.  

 However, the lapwso.def in your post below has instead:

 /global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup

 My guess is this is a result of "export SCRATCH=./" in your job script.  It sounds like this may have resolved the previous "can't open unit" error with SCFsp-U-SO.vectorsoup.  However, you say that the case.vectorsoup and case.vectorsodn files now in your working directory are empty.  This sounds like some other error has occurred in the running of "x lapwso -up".  Did you check the *.error files again to see if a new error appeared?

 The error when using $PBS_O_WORKDIR, did you check what $PBS_O_WORKDIR is (perhaps using echo or a similar technique) each time you run a job script?  Is it static and always the same or does it change every time you run a new job (e.g., the 10820461 in "10820461.yak.local" stay the same or change to something else like say "10820465")?  If it is static, you should be able to run separate job scripts for the scf and optic.  However, if it is dynamically set, I expect that both the scf cycles and optic would need to happen in the same job script.  If the path changed for each new job and you ran scf and optic calculation separately, this might possibly be what caused the error.  

 The updates page on the WIEN2k website [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] under VERSION_17.1: 30.6.2017 has:

 SRC_optic: opmain.f (SO calculations are labeled "SO" in case.symmat/mat_diag files to fix normalization) 

 So with the optic SO calculation that you trying to do [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16062.html ], this seems to indicate that the older WIEN2k versions (like 14.1) may have a normalization issue.  Therefore, it is up to you if want to take on the risk and challenges yourself of using an old version instead of using 17.1.  I mentioned before about some of the headaches of trying to maintain an old version of the code by yourself [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11071.html ].

 On 7/12/2017 11:10 AM, shaymlal dayananda wrote:

     Dear Dr. Abo And Dr. Bhamu 
  Thank you very much for your comments and advices. I was trying to follow your instructions and waited to see their results before to reply. 
  After some efforts i could get case.vectorsoup, case.vectorsodn files are now in my working directory. But still they are empty. 

  I am using remote computers and thus I do not have much freedom to do my own. Our supporter in the supercomputers adviced me not to add "export SCRATCH=./" as (according to him) it send the files to logging nodes. Instead he added "export SCRATCH=$PBS_O_WORKDIR" in my jobscript. This created the empty case.vectorsoup, case.vectorsodn in the working directory.

   Could you please tell me ;  Is the requirement of "export SCRATCH=./" only to get those files to working directory or does it has any issue with those generated files. ?? Further I do not see uplapwso.def in the directory!!

  Part of  lapwso.def is below. 

  4 ,'NiO-14.in1',   'old',    'formatted',0   
 5 ,'NiO-14.inso', 'old',    'formatted',0
 6 ,'NiO-14.outputso',   'unknown','formatted',0
 8 ,'NiO-14.scfso',       'unknown','formatted',0
 9 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectordn',    'old',    'unformatted',9000
 10 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorup',    'unknown',    'unformatted',9000
 18,'NiO-14.vspdn',  'old','formatted',0
 19,'NiO-14.vspup',  'unknown','formatted',0
 20 ,'NiO-14.struct',    'old',    'formatted',0
 22,'NiO-14.vnsdn',  'old','formatted',0
 23,'NiO-14.vnsup',  'unknown','formatted',0
41,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsodn',  'unknown','unformatted',9000
42,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup',  'unknown','unformatted',9000
 44,'NiO-14.vect1',  'unknown','unformatted',9000
 45,'NiO-14.normsodn',  'unknown','formatted',0

  Thank you in advance. 
  Chami

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