<div dir="auto">Two additional comments:<div dir="auto">1) I will guess that your smallest RMT is ~ 1.4, in which case RKMAX = 5 will be fine and much faster.</div><div dir="auto">2) Why are you using min; MSR1a is normally better.<br><br><div data-smartmail="gmail_signature" dir="auto">---<br>Prof Laurence Marks<br>"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Oct 2, 2020, 02:04 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Since your problem appears only for the Carbon compound and not for <br>
others, it is rather clear:<br>
<br>
Your C8 structure has very small spheres and the default in1c file <br>
produces ghostbands due to the extra C-2s LO.<br>
<br>
The next WIEN2k release will automatically not set a C-2s-LO, if the <br>
spheres are below a certain threshold.<br>
<br>
To fix the problem edit C8.in1c and change for all C atoms:<br>
<br>
WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)<br>
7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)<br>
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global <br>
APW/LAPW)<br>
0 0.30 0.0000 CONT 1<br>
0 -0.78 0.0010 CONT 1<br>
1 0.30 0.0000 CONT 1<br>
....<br>
to:<br>
WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)<br>
7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)<br>
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global <br>
APW/LAPW)<br>
0 -0.78 0.0010 CONT 1<br>
1 0.30 0.0000 CONT 1<br>
...<br>
(Repeat the 2 changes (3 --> 2; and deleting one line for all atoms)<br>
<br>
Regards<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-ieUssKbA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-ieUssKbA$</a> <br>
WWW: <a href="https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/TC_Blaha__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-hUYnIVdA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/TC_Blaha__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-hUYnIVdA$</a> <br>
--------------------------------------------------------------------------<br>
<br>
Dear all<br>
I am a beginner in WIEN2k and recently I encountered a problem when <br>
doing geometry minimization of one structure.<br>
<br>
- I am running wien version WIEN2k_19.2. on a machine of type Linux <br>
version 4.4.76-1-default (geeko@buildhost) (gcc version 4.8.5 (SUSE <br>
Linux) ) #1 SMP Fri Jul 14 08:48:13 UTC 2017 (9a2885c) with operating <br>
system gcc version 4.8.5 (SUSE Linux), fortran compiler GCC: (SUSE <br>
Linux) 4.8.5 and F90 for fortran, and math libraries <br>
mathlib/fftw/intelmpi/3.3.7_double/include.<br>
- The purpose of my calculations is to do geometry minimization of my <br>
structure and then calculate the TELNES of that.<br>
- I am running this case (C8.struct) using this input (C8.in1c and <br>
C8.in1_st may be relevant? The XC potential is PBE-GGA, the rkmax is <br>
7.0, and the size of k-mesh is 5*4*1) and these commands (min -i 100 -j <br>
'runsp_lapw -I -i 40 -fc 1.0 -p -it '). I submit this command by PBS <br>
system, and here is the my submission script (wien.sh)<br>
<br>
<br>
- The program stops at this point, (dayfile). These are other <br>
information about this error. (test.e64615 (which is generated by my PBS <br>
system), uplapw1.error). This is the output file (C8.output1up_1, <br>
C8.output0000).<br>
- I have already finished same calculation task of similar structure, <br>
and here is the structure which has already finished (wh_FeN4.struct).<br>
<br>
- I have tried to change the submission node and the folder that <br>
submitted this task, but could not solve this problem.<br>
<br>
- I also tried to run this again, but could not solve this problem <br>
either. Moreover, I submitted another same task with another structure, <br>
and here is the structure file (3N-1.struct).<br>
<br>
<br>
- Yes, I have browsed the archives AND READ THE USERS GUIDE and the FAQ <br>
pages Peter provides, but I couldn't solve my problem that way.<br>
- If suggestions from the mailing list actually solved your problem (or <br>
you solved it some other way), would you please share that with us?<br>
Yes<br>
<br>
<br>
Here are the documents and folders that contain related files in the annex.<br>
<br>
<br>
<br>
<br>
Any help will be appreciated. Thanks!<br>
<br>
<br>
<br>
Lin Gan<br>
Tsinghua Shenzhen International Graduate School (SIGS),<br>
Tsinghua University<br>
Shenzhen 518055, PR China<br>
Tel: +86-(0)755-26032622<br>
Email: <a href="mailto:lgan@sz.tsinghua.edu.cn" target="_blank" rel="noreferrer">lgan@sz.tsinghua.edu.cn</a><br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-ieUssKbA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-ieUssKbA$</a> <br>
WWW: <a href="https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/TC_Blaha__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-hUYnIVdA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/TC_Blaha__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-hUYnIVdA$</a> <br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-im2dzkDA$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-im2dzkDA$</a> <br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-iEJUKTog$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HWbvsdJ-nye3SWFXRvLwO1lptz90NjDi0jEXcnlTDoB6UHJ0cD2GQyDqzteXI-iEJUKTog$</a> <br>
</blockquote></div>