failure to converge FD step function

Asked by daniel aravena on 2018-03-14

Hi all,

I am facing a problem when trying to calculate a gold(111) slab in Siesta Version trunk-663. I get the following error:

stepf: Fermi-Dirac step function
cdiag: Failure to converge standard eigenproblem

This behavior happens both in parallel and in serial execution. The basis set defined below and the pseudo was taken from Data in Brief 3 (2015) 21–23

This is the system definiton:

AtomicCoordinatesFormat Ang

%block AtomicCoordinatesAndAtomicSpecies
      1.4418791 0.8324693 12.3545787 1
      4.3256373 0.8324693 12.3545787 1
      0.0000000 3.3298772 12.3545787 1
      2.8837582 3.3298772 12.3545787 1
      0.0000000 1.6649386 14.7091575 1
      2.8837582 1.6649386 14.7091575 1
     -1.4418791 4.1623465 14.7091575 1
      1.4418791 4.1623465 14.7091575 1
      0.0000000 0.0000000 17.0637362 1
      2.8837582 -0.0000000 17.0637362 1
     -1.4418791 2.4974079 17.0637362 1
      1.4418791 2.4974079 17.0637362 1
      1.4418791 0.8324693 19.4183149 1
      4.3256373 0.8324693 19.4183149 1
      0.0000000 3.3298772 19.4183149 1
      2.8837582 3.3298772 19.4183149 1
      0.0000000 1.6649386 21.7728937 1
      2.8837582 1.6649386 21.7728937 1
     -1.4418791 4.1623465 21.7728937 1
      1.4418791 4.1623465 21.7728937 1
      0.0000000 0.0000000 24.1274724 1
      2.8837582 -0.0000000 24.1274724 1
     -1.4418791 2.4974079 24.1274724 1
      1.4418791 2.4974079 24.1274724 1
      1.4418791 0.8324693 26.4820511 1
      4.3256373 0.8324693 26.4820511 1
      0.0000000 3.3298772 26.4820511 1
      2.8837582 3.3298772 26.4820511 1
      0.0000000 1.6649386 28.8366299 1
      2.8837582 1.6649386 28.8366299 1
     -1.4418791 4.1623465 28.8366299 1
      1.4418791 4.1623465 28.8366299 1
      0.0000000 0.0000000 31.1912086 1
      2.8837582 -0.0000000 31.1912086 1
     -1.4418791 2.4974079 31.1912086 1
      1.4418791 2.4974079 31.1912086 1
      1.4418791 0.8324693 33.5457874 1
      4.3256373 0.8324693 33.5457874 1
      0.0000000 3.3298772 33.5457874 1
      2.8837582 3.3298772 33.5457874 1
      0.0000000 1.6649386 35.9003661 1
      2.8837582 1.6649386 35.9003661 1
     -1.4418791 4.1623465 35.9003661 1
      1.4418791 4.1623465 35.9003661 1
      0.0000000 0.0000000 38.2549448 1
      2.8837582 -0.0000000 38.2549448 1
     -1.4418791 2.4974079 38.2549448 1
      1.4418791 2.4974079 38.2549448 1
      1.4418791 0.8324693 40.6095236 1
      4.3256373 0.8324693 40.6095236 1
      0.0000000 3.3298772 40.6095236 1
      2.8837582 3.3298772 40.6095236 1
      0.0000000 1.6649386 42.9641023 1
      2.8837582 1.6649386 42.9641023 1
     -1.4418791 4.1623465 42.9641023 1
      1.4418791 4.1623465 42.9641023 1
      0.0000000 0.0000000 45.3186810 1
      2.8837582 -0.0000000 45.3186810 1
     -1.4418791 2.4974079 45.3186810 1
      1.4418791 2.4974079 45.3186810 1
      1.4418791 0.8324693 47.6732598 1
      4.3256373 0.8324693 47.6732598 1
      0.0000000 3.3298772 47.6732598 1
      2.8837582 3.3298772 47.6732598 1
      0.0000000 1.6649386 50.0278385 1
      2.8837582 1.6649386 50.0278385 1
     -1.4418791 4.1623465 50.0278385 1
      1.4418791 4.1623465 50.0278385 1
      0.0000000 0.0000000 52.3824172 1
      2.8837582 -0.0000000 52.3824172 1
     -1.4418791 2.4974079 52.3824172 1
      1.4418791 2.4974079 52.3824172 1
      1.4418791 0.8324693 54.7369960 1
      4.3256373 0.8324693 54.7369960 1
      0.0000000 3.3298772 54.7369960 1
      2.8837582 3.3298772 54.7369960 1
      0.0000000 1.6649386 57.0915747 1
      2.8837582 1.6649386 57.0915747 1
     -1.4418791 4.1623465 57.0915747 1
      1.4418791 4.1623465 57.0915747 1
      0.0000000 0.0000000 59.4461534 1
      2.8837582 -0.0000000 59.4461534 1
     -1.4418791 2.4974079 59.4461534 1
      1.4418791 2.4974079 59.4461534 1
      1.4418791 0.8324693 61.8007322 1
      4.3256373 0.8324693 61.8007322 1
      0.0000000 3.3298772 61.8007322 1
      2.8837582 3.3298772 61.8007322 1
      0.0000000 1.6649386 64.1553109 1
      2.8837582 1.6649386 64.1553109 1
     -1.4418791 4.1623465 64.1553109 1
      1.4418791 4.1623465 64.1553109 1
      0.0000000 0.0000000 66.5098896 1
      2.8837582 -0.0000000 66.5098896 1
     -1.4418791 2.4974079 66.5098896 1
      1.4418791 2.4974079 66.5098896 1
%endblock AtomicCoordinatesAndAtomicSpecies

#
# Basis
#

PAO.BasisType split

%block PAO.Basis # Define Basis set
Au 2 # Species label, number of l-shells
 n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
   6.083 5.715
   1.000 1.000
 n=5 2 2 # n, l, Nzeta
   4.287 2.803
   1.000 1.000
%endblock PAO.Basis

Please tell me if you need additional information

Thanks!
Best
Daniel

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
Assignee:
No assignee Edit question
Solved by:
daniel aravena
Solved:
2018-03-18
Last query:
2018-03-18
Last reply:
2018-03-17
Nick Papior (nickpapior) said : #1

You could try another solver, in the trunk version please check read about this flag:

 Diag.Algorithm

daniel aravena (danielaravena) said : #2

Many thanks! the expert solver does the trick

Best
Daniel