subject:"\[Wien\] mBJ crash"

Re: [Wien] mBJ crash

2021-03-10 Thread Peter Blaha


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 

On Wed, Mar 10, 2021, 13:40 delamora > 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: .13247691   CTEST: .0181758
in cycle 16    ETEST: .02511053   CTEST: .0179594
in cycle 17    ETEST: .050679725000   CTEST: .0143033
in cycle 18    ETEST: .055618435000   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


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--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] mBJ crash

2021-03-10 Thread 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

On Wed, Mar 10, 2021, 13:40 delamora 
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 15ETEST: .13247691   CTEST: .0181758
in cycle 16ETEST: .02511053   CTEST: .0179594
in cycle 17ETEST: .050679725000   CTEST: .0143033
in cycle 18ETEST: .055618435000   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


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Re: [Wien] mBJ crash

2021-03-10 Thread Laurence Marks

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

On Wed, Mar 10, 2021, 13:40 delamora  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 15ETEST: .13247691   CTEST: .0181758
> in cycle 16ETEST: .02511053   CTEST: .0179594
> in cycle 17ETEST: .050679725000   CTEST: .0143033
> in cycle 18ETEST: .055618435000   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
>
>
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[Wien] mBJ crash

2021-03-10 Thread delamora

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 15ETEST: .13247691   CTEST: .0181758
in cycle 16ETEST: .02511053   CTEST: .0179594
in cycle 17ETEST: .050679725000   CTEST: .0143033
in cycle 18ETEST: .055618435000   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


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Re: [Wien] mBJ crash

Re: [Wien] mBJ crash

Re: [Wien] mBJ crash

[Wien] mBJ crash

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