[Wien] Wien post from lgan at sz.tsinghua.edu.cn
Laurence Marks
laurence.marks at gmail.com
Fri Oct 2 11:03:49 CEST 2020
Two additional comments:
1) I will guess that your smallest RMT is ~ 1.4, in which case RKMAX = 5
will be fine and much faster.
2) Why are you using min; MSR1a is normally better.
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Fri, Oct 2, 2020, 02:04 Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> 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:
> https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-ieUssKbA$
> WWW:
> https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/TC_Blaha__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-hUYnIVdA$
> --------------------------------------------------------------------------
>
> 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:
> https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-ieUssKbA$
> WWW:
> https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/TC_Blaha__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-hUYnIVdA$
> --------------------------------------------------------------------------
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