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andrzejek

Member

Registered: 2024-12-09

Posts: 28

POPLE LINEAR EQUATION SOLVER cannot converge

Hello,

My input:

! bl3yp ma-def2-tzvp d4
! tightscf pal8
! opt freq smd(water)
%maxcore 4000
*xyzfile -2 2 excited-state-ea.xyz

Fails at  "POPLE LINEAR EQUATION SOLVER":

POPLE LINEAR EQUATION SOLVER
----------------------------

  ITERATION   0:   ||err||_max =   3.6591e+17 (  31.6 sec   0/ 87 done)
  ITERATION   1:   ||err||_max =   1.1252e+05 (  31.2 sec   0/ 87 done)
  ITERATION   2:   ||err||_max =   2.7495e+04 (  31.3 sec   0/ 87 done)
  ITERATION   3:   ||err||_max =   3.3596e+04 (  31.4 sec   0/ 87 done)
  ITERATION   4:   ||err||_max =   4.2711e+04 (  31.3 sec   0/ 87 done)
  ITERATION   5:   ||err||_max =   4.1965e+04 (  31.3 sec   0/ 87 done)
  ITERATION   6: Error in Gauss_Jordan! Trying to shrink linear equation system (ipert=0, ndel=0)...
  ||err||_max =   2.7710e+04 (  31.0 sec   0/ 87 done)
  ITERATION   7:   ||err||_max =   1.4035e+05 (  31.2 sec   0/ 87 done)
  ITERATION   8:   ||err||_max =   5.3829e+04 (  31.1 sec   0/ 87 done)
  ITERATION   9:   ||err||_max =   8.8313e+04 (  31.1 sec   0/ 87 done)
  ITERATION  10:   ||err||_max =   3.3614e+06 (  30.8 sec   0/ 87 done)
  ITERATION  11:   ||err||_max =   1.0903e+05 (  31.0 sec   0/ 87 done)
  ITERATION  12:   ||err||_max =   2.8663e+04 (  31.1 sec   0/ 87 done)
  ITERATION  13:   ||err||_max =   2.2210e+06 (  31.0 sec   0/ 87 done)
  ITERATION  14:   ||err||_max =   1.5218e+05 (  31.1 sec   0/ 87 done)
  ITERATION  15:   ||err||_max =   8.2094e+04 (  31.0 sec   0/ 87 done)
  ITERATION  16:   ||err||_max =   6.3497e+04 (  31.2 sec   0/ 87 done)
  ITERATION  17:   ||err||_max =   7.8714e+05 (  31.1 sec   0/ 87 done)
  ITERATION  18:   ||err||_max =   1.0635e+05 (  31.2 sec   0/ 87 done)
  ITERATION  19:   ||err||_max =   1.8134e+04 (  31.2 sec   0/ 87 done)
  ITERATION  20:   ||err||_max =   2.0301e+04 (  31.3 sec   0/ 87 done)
  ITERATION  21:   ||err||_max =   1.0639e+05 (  31.1 sec   0/ 87 done)
  ITERATION  22:   ||err||_max =   5.4573e+04 (  31.1 sec   0/ 87 done)
  ITERATION  23:   ||err||_max =   1.8056e+05 (  31.2 sec   0/ 87 done)
  ITERATION  24:   ||err||_max =   1.2205e+05 (  31.1 sec   0/ 87 done)
  ITERATION  25:   ||err||_max =   4.5604e+04 (  30.9 sec   0/ 87 done)
  ITERATION  26:   ||err||_max =   7.2419e+04 (  31.1 sec   0/ 87 done)
  ITERATION  27:   ||err||_max =   3.3379e+04 (  31.4 sec   0/ 87 done)
  ITERATION  28:   ||err||_max =   2.6386e+04 (  31.2 sec   0/ 87 done)
  ITERATION  29:   ||err||_max =   1.7732e+04 (  31.1 sec   0/ 87 done)
  ITERATION  30:   ||err||_max =   9.2973e+03 (  31.2 sec   0/ 87 done)
  ITERATION  31:   ||err||_max =   6.8638e+03 (  31.3 sec   0/ 87 done)
  ITERATION  32:   ||err||_max =   3.7657e+05 (  31.3 sec   0/ 87 done)
  ITERATION  33:   ||err||_max =   1.7337e+05 (  31.4 sec   0/ 87 done)
  ITERATION  34:   ||err||_max =   1.4979e+05 (  31.5 sec   0/ 87 done)
  ITERATION  35:   ||err||_max =   7.8054e+04 (  31.3 sec   0/ 87 done)
  ITERATION  36:   ||err||_max =   2.4582e+04 (  31.3 sec   0/ 87 done)
  ITERATION  37:   ||err||_max =   2.1026e+04 (  31.3 sec   0/ 87 done)
  ITERATION  38:   ||err||_max =   2.5480e+04 (  31.5 sec   0/ 87 done)
  ITERATION  39:   ||err||_max =   4.7503e+04 (  31.6 sec   0/ 87 done)
  ITERATION  40:   ||err||_max =   1.7864e+04 (  31.5 sec   0/ 87 done)
  ITERATION  41:   ||err||_max =   1.5097e+04 (  31.6 sec   0/ 87 done)
  ITERATION  42:   ||err||_max =   4.1668e+04 (  31.6 sec   0/ 87 done)
  ITERATION  43:   ||err||_max =   1.1161e+04 (  31.5 sec   0/ 87 done)
  ITERATION  44:   ||err||_max =   1.0860e+04 (  31.9 sec   0/ 87 done)
  ITERATION  45:   ||err||_max =   1.2447e+04 (  31.9 sec   0/ 87 done)
  ITERATION  46:   ||err||_max =   1.1827e+05 (  31.9 sec   0/ 87 done)
  ITERATION  47:   ||err||_max =   1.2149e+06 (  31.6 sec   0/ 87 done)
  ITERATION  48:   ||err||_max =   1.0375e+06 (  31.8 sec   0/ 87 done)
  ITERATION  49:   ||err||_max =   3.4252e+04 (  31.8 sec   0/ 87 done)
  ITERATION  50:   ||err||_max =   1.7373e+04 (  31.9 sec   0/ 87 done)
  ITERATION  51:   ||err||_max =   1.3876e+04 (  31.8 sec   0/ 87 done)
  ITERATION  52:   ||err||_max =   2.2025e+05 (  32.2 sec   0/ 87 done)
  ITERATION  53:   ||err||_max =   1.5354e+04 (  32.0 sec   0/ 87 done)

This holds not true for the job without TIGHTSCF but I use it thoroughly so cannot just get rid of it...
What could I do about it?

Thanks.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: POPLE LINEAR EQUATION SOLVER cannot converge

Perhaps fine-tune CPSCF solver may be helpful, search "CP-SCF Options" in ORCA manual.

andrzejek

Member

Registered: 2024-12-09

Posts: 28

Re: POPLE LINEAR EQUATION SOLVER cannot converge

Hello Tian Lu,
For the options available here (https://www.faccts.de/docs/orca/6.0/man … cpscf.html), I tried with DIIS and CG as different solvers but fails.
Wondering what else I could change not to alters results too much?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: POPLE LINEAR EQUATION SOLVER cannot converge

I'm not sure. I have little experience in using ORCA to perform frequency analysis, I almost always do this by Gaussian, whose CPSCF code is more efficient and robust.

andrzejek

Member

Registered: 2024-12-09

Posts: 28

Re: POPLE LINEAR EQUATION SOLVER cannot converge

Okey, thanks anyway !