But it seems that you still have MSR1a in case.inm
(Most likely the previous runsp -min was not finishing successfully).
restore the previous PBE calculation (your atomic positions have been
"destroyed"); edit case.inm and make sure you do not have MSR1a but only
MSR1. Then:
runsp ....
Am 10.03.2021 um 21:12 schrieb delamora:
Thanks for your reply, I did a "min", but after that I did a normal mBJ
and after mBJ iniciation I ran;
nohup runsp -orb -so -p -NI -i 100 &
Pablo
------------------------------------------------------------------------
Normally the "infeasible step" occurs in MSR1a. Are you doing -min
(dubious for mBJ) or PRATTO ? Just guessing.
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what
nobody else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
On Wed, Mar 10, 2021, 13:40 delamora <delam...@unam.mx
<mailto:delam...@unam.mx>> wrote:
Dear WIEN2k comunity;
I am doping Dy3TaO7 with Sc, so I have a large cell with 44 atoms.
I put
RxK = 7
500 k points
This system is an insulator, so after converging I did a mBJ, but
the calculation stoped at cycle 18;
in cycle 15 ETEST: .1324769100000000 CTEST: .0181758
in cycle 16 ETEST: .0251105300000000 CTEST: .0179594
in cycle 17 ETEST: .0506797250000000 CTEST: .0143033
in cycle 18 ETEST: .0556184350000000 CTEST: .0130839
the last lines in the nohup.out were;
SUMPARA END
CORE END
CORE END
Mixer - Error. no feasible step small enough, check RMT and model
grep: No existe correspondencia. (there is no correspondence)
I tried to continue the calculation and it stoped again after one cycle.
What can I do?
Pablo
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FCqeLt0xbGtfpLCiddWa6btpT72dD4D-WH0yeQCW3N85Fw_kD9Z45rweF0ih0R0MBdtuPQ$
<https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FCqeLt0xbGtfpLCiddWa6btpT72dD4D-WH0yeQCW3N85Fw_kD9Z45rweF0ih0R0MBdtuPQ$>
SEARCH the MAILING-LIST at:
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FCqeLt0xbGtfpLCiddWa6btpT72dD4D-WH0yeQCW3N85Fw_kD9Z45rweF0ih0R1hEL6npw$
<https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FCqeLt0xbGtfpLCiddWa6btpT72dD4D-WH0yeQCW3N85Fw_kD9Z45rweF0ih0R1hEL6npw$>
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
