[Wien] Wien post from lgan at sz.tsinghua.edu.cn

[Peter Blaha]

Since your problem appears only for the Carbon compound and not for 
others, it is rather clear:

Your C8 structure has very small spheres and the default in1c file 
produces ghostbands due to the extra C-2s LO.

The next WIEN2k release will automatically not set a C-2s-LO, if the 
spheres are below a certain threshold.

To fix the problem edit C8.in1c and change for all C atoms:

WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
   7.00     10   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30     0.0000 CONT 1
  0   -0.78     0.0010 CONT 1
  1    0.30     0.0000 CONT 1
....
to:
WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
   7.00     10   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
   0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0   -0.78     0.0010 CONT 1
  1    0.30     0.0000 CONT 1
...
  (Repeat the 2 changes (3 --> 2; and deleting one line for all atoms)

Regards
-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------

Dear all
I am a beginner in WIEN2k and recently I encountered a problem when 
doing geometry minimization of one structure.

- I am running wien version WIEN2k_19.2. on a machine of type Linux 
version 4.4.76-1-default (geeko at buildhost) (gcc version 4.8.5 (SUSE 
Linux) ) #1 SMP Fri Jul 14 08:48:13 UTC 2017 (9a2885c) with operating 
system gcc version 4.8.5 (SUSE Linux), fortran compiler GCC: (SUSE 
Linux) 4.8.5 and F90 for fortran, and math libraries 
mathlib/fftw/intelmpi/3.3.7_double/include.
- The purpose of my calculations is to do geometry minimization of my 
structure and then calculate the TELNES of that.
  - I am running this case (C8.struct) using this input (C8.in1c and 
C8.in1_st may be relevant?  The XC potential is PBE-GGA, the rkmax is 
7.0, and the size of k-mesh is 5*4*1) and these commands (min -i 100 -j 
'runsp_lapw -I -i 40 -fc 1.0 -p -it '). I submit this command by PBS 
system, and here is the my submission script (wien.sh)


- The program stops at this point, (dayfile). These are other 
information about this error. (test.e64615 (which is generated by my PBS 
system), uplapw1.error). This is the output file (C8.output1up_1, 
C8.output0000).
- I have already finished same calculation task of similar structure, 
and here is the structure which has already finished (wh_FeN4.struct).

- I have tried to change the submission node and the folder that 
submitted this task, but could not solve this problem.

- I also tried to run this again, but could not solve this problem 
either. Moreover, I submitted another same task with another structure, 
and here is the structure file (3N-1.struct).


- Yes, I have browsed the archives AND READ THE USERS GUIDE and the FAQ 
pages Peter provides, but I couldn't solve my problem that way.
- If suggestions from the mailing list actually solved your problem (or 
you solved it some other way), would you please share that with us?
     Yes


Here are the documents and folders that contain related files in the annex.




Any help will be appreciated. Thanks!



Lin Gan
Tsinghua Shenzhen International Graduate School (SIGS),
Tsinghua University
Shenzhen 518055, PR China
Tel: +86-(0)755-26032622
Email: lgan at sz.tsinghua.edu.cn
-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------