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

Wed Jul 12 19:10:46 CEST 2017

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

 On Sunday, July 9, 2017 10:10 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

  You should be able to use "x optic -so [-up]" without "-c", because the x script part of the command should automatically detect and add it if it is needed [1].  If you are interested in the details of how that is done, I think it is lines 377 to 381 in the x_lapw script file of WIEN2k 17.1. Also, there should be no difference between "opticc" and "optic -c". As seen on line 139 in x_lapw, "-c" sets "cmplx = c".
  set cmplx = c
   On lines 422 to 423, "opticc" also sets "cmplx = c":
  else if ($command == opticc) then
   set cmplx = c So both "opticc" and "optic -c" will run the executable "opticc" as seen by lines 1027 to 1028:
  case optic:
 set exe = $command$cmplx$para
  as $command = optic and $cmplx = c such that $command$cmplx = opticc.
  [1]http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12330.html
  On 7/9/2017 9:15 AM, Dr. K. C. Bhamu wrote:

 A correction on "opticc": 

  On the page number 176 of UG it is mentioned that: "In systems without inversion symmetry, the complex version opticc must be executed." 
  On the page number 177 under the section 8.17.1, we see  run optic: x opticc -so [-up]. So what have followed by Chami was okay.

  But, in many threads on the mailing list it is mentioned that for the complex system we do not need to add "-c: and recent versions of the Wien2k will take care of it. Also, when we run init_lapw for a simple case and a complex case, we see for "x dstart" that for simple systems wien2k consider only "x dstart" and for complex cases it includes "x dstart -c". 

  Could you please tell me what is the difference between "opticc" and "optic -c". Do we really need to add "-c" with optic or the latest version of Wien2k will automatically take care about "-c" switch? 
  Regards Bhamu     

------------------------------------------------
 Dr. K. C. Bhamu
 (UGC-Dr. D. S. Kothari Postdoc Fellow)
 Department of Physics
 Goa University, Goa-403 206
 India
 Mob. No.  +91-9975238952           
 On Sun, Jul 9, 2017 at 8:24 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

  But now when  "x opticc -so -orb -up " it keep crashing. I do not have case.vectorsoup file really. How I create it.? 
  ERROR: 
  'OPTIC' -  can't open unit: 10                                                
  'OPTIC' -  filename: /scratch/10820461.yak.local/ SCFsp-U-SO.vectorsoup       
  'OPTIC' -  status: OLD          form: UNFORMATTED

 In "Table 4.3: Input and output files of main programs in an SCF cycle" on page 36 of the WIEN2k 17.1 usersguide [1] under the generates column for LAPWSO, you should see "case.vectorso" for the non-spin polarized case.  From that, it could be inferred that "case.vectorsoup" is expected to be created by it for the spin-polarized case.

 So, it should have been created when you did "x lapwso -up".

 You might check SCRATCH in your .bashrc:

 username at computername:~/ wiendata/test$ grep "export SCRATCH" ~/.bashrc
 export SCRATCH=./ <- This is likely set to "/scratch/10820461.yak.local/" in your system instead of "./".

 Sometimes the SCRATCH may need to be set to "./" for some programs to work correctly [2].

 Then, check the uplapwso.def to see the path where it should have been created:

 username at computername:~/ wiendata/test$ grep vectorsoup uplapwso.def
 42,'./test.vectorsoup',  'unknown','unformatted',9000 <- Did it create the file at a location that is different then "/scratch/10820461.yak.local/ SCFsp-U-SO.vectorsoup"?

 Check that the file exists and has a non-zero size:

 username at computername:~/ wiendata/test$ ls -l ./test.vectorsoup
 -rw-rw-r-- 1 username username 74266 Jul  9 07:38 ./test.vectorsoup

 [1] http://susi.theochem.tuwien. ac.at/reg_user/textbooks/ usersguide.pdf
 [2] http://www.mail-archive.com/ wien at zeus.theochem.tuwien.ac. at/msg08044.html ; http://www.mail-archive.com/ wien at zeus.theochem.tuwien.ac. at/msg08892.html

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