[gpaw-users] LCAO mode + Ni basis + large system error

[Chengjun Jin]

Hi again,

I just notice that with the new SETUP 0.9 for Ni, semi-core 3p are put into valence. Therefore, we get f-function included in DZP basis.

Still good to know what's happening with the f-function in this case?



    PBE Basis functions for Ni
    ==========================

    Basis functions for l=0, n=4
    ----------------------------

    Zeta 1: softly confined pseudo wave, fixed energy shift
    DE=0.011 eV :: rc=10.89 Bohr
    Potential amp=12.00 :: ri/rc=0.60
    Norm=1.029

    Zeta 2: split-valence wave, fixed tail norm
    Tail norm 0.162 :: rsplit=5.38 Bohr

    Basis functions for l=1, n=3
    ----------------------------

    Zeta 1: softly confined pseudo wave, fixed energy shift
    DE=0.011 eV :: rc=3.56 Bohr
    Potential amp=12.00 :: ri/rc=0.60
    Norm=0.226

    Zeta 2: split-valence wave, fixed tail norm
    Tail norm 0.161 :: rsplit=2.19 Bohr

    Basis functions for l=2, n=3
    ----------------------------

    Zeta 1: softly confined pseudo wave, fixed energy shift
    DE=0.011 eV :: rc=6.35 Bohr
    Potential amp=12.00 :: ri/rc=0.60
    Norm=0.468

    Zeta 2: split-valence wave, fixed tail norm
    Tail norm 0.161 :: rsplit=3.31 Bohr

    Polarization function: l=3, rc=6.35
    -----------------------------------
________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] on behalf of Chengjun Jin [chej at fysik.dtu.dk]
Sent: Tuesday, November 19, 2013 11:16 AM
To: gpaw-users at listserv.fysik.dtu.dk
Subject: [gpaw-users] LCAO mode + Ni basis + large system error

Dear All,

I  got errors when I did a standard DFT on a large system with DZP basis (see the error and inputs below, the structure is attached).

Some facts:
*The error occurs only in LCAO mode, not FD mode.
*If I reduce the basis set from 'dzp' to 'sz', it works well.
*With 'dzp' basis, If I replace Ni by Au, it also works.

I guess it may relate to the Ni basis set. Any idea to fix it?

Regards,
Chengjun

##################### inputs
  7 from ase.io import read, write
  8 from ase.visualize import view
  9
 10 from gpaw import GPAW, Mixer, FermiDirac
 11 from gpaw.lcao.tools import dump_hamiltonian_parallel as dhp
 12
 13
 14 scat= read('scat.traj')
 15
 16 scat.set_initial_magnetic_moments([0,]*len(scat))
 17 #view(scat)
 18
 19 #setup the basis
 20 #inter = range(67, 89) #XXX The internal region
 21 #mol  = range(68, 88)   #XXX Molecule region
 22 basis = {None: 'dzp'}
 23 #for a in inter:
 24 #      basis[a] = 'szp'
 25 #for a in mol:
 26 #      basis[a] = 'dz'
 27 #
 28 #setup the calc
 29 calc = GPAW(mode='lcao',
 30             h=0.2,
 31             xc='PBE',
 32             txt='scat.txt',
 33             occupations=FermiDirac(0.1),
 34             basis=basis,
 35             usesymm=False,                 # number of kpt
 36             kpts=(4, 4, 1),                #careful about direction.
 37             mixer=Mixer(0.05, 5, 100.0)
 38             )
 39
 40 scat.set_calculator(calc)
 41 scat.get_potential_energy()
 42 fermi = calc.get_fermi_level()
 43 print >> open('scat_fermi.txt', 'w'), repr(fermi)
 44 calc.write('scat.gpw')




################################errors
errors from --dry-run:
################################

Traceback (most recent call last):
  File "scat.py", line 41, in <module>
    scat.get_potential_energy()
  File "/home/camp/chej/bin/ase.3066/ase/atoms.py", line 627, in get_potential_energy
    return self._calc.get_potential_energy(self)
  File "/home/niflheim/chej/bin/gpaw.10126/gpaw/aseinterface.py", line 38, in get_potential_energy
    self.calculate(atoms, converge=True)
  File "/home/niflheim/chej/bin/gpaw.10126/gpaw/paw.py", line 229, in calculate
    self.initialize(atoms)
  File "/home/niflheim/chej/bin/gpaw.10126/gpaw/paw.py", line 562, in initialize
    self.wfs = LCAOWaveFunctions(lcaoksl, *args)
  File "/home/niflheim/chej/bin/gpaw.10126/gpaw/wavefunctions/lcao.py", line 59, in __init__
    self.tci = NewTCI(gd.cell_cv, gd.pbc_c, setups, kd.ibzk_qc, kd.gamma)
  File "/home/niflheim/chej/bin/gpaw.10126/gpaw/lcao/overlap.py", line 721, in __init__
    self.calculate_expansions()
  File "/home/niflheim/chej/bin/gpaw.10126/gpaw/lcao/overlap.py", line 749, in calculate_expansions
    l_Ij, phit_Ijq)
  File "/home/niflheim/chej/bin/gpaw.10126/gpaw/lcao/overlap.py", line 525, in calculate_expansions
    tsoe = calc.calculate_expansions(l1_j, f1_jq, l2_j, f2_jq)
  File "/home/niflheim/chej/bin/gpaw.10126/gpaw/lcao/overlap.py", line 488, in calculate_expansions
    oe = self.transformer.calculate_overlap_expansion(a_q, la, lb)
  File "/home/niflheim/chej/bin/gpaw.10126/gpaw/lcao/overlap.py", line 456, in calculate_overlap_expansion
    a_g = (8 * fbt(l, a_q * k1**(-2 - lmax - l), self.k_q, R) /
  File "/home/niflheim/chej/bin/gpaw.10126/gpaw/lcao/overlap.py", line 99, in fbt
    ifft(C[l][n] * f * r**(1 + l - n), 2 * m)[:m].real)
IndexError: list index out of range
GPAW CLEANUP for serial binary: <type 'exceptions.IndexError'> occured. Calling sys.exit()

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