[Pw_forum] problem with scf in ruthenium - textbook example
Alexander Kulesza
CoolEsza at gmx.de
Wed Apr 17 12:13:03 CEST 2013
Dear users and developers,
sorry for bothering you with the following problem on a text-book example.
I try to obtain atomization energies for metals and use the input for
Ruthenium as attached at the end of the mail. My problem is the weird
non-convergence behaviour for the hexagonal system. Here the scf gets
numerically unstable (for US PP) or a "negative dr2" error (PAW)
appears. Interestingly, for a hypothetical bcc Ru the problem does not
appear and correctly predicts a way-too-low atomization energy.
My question: Am I missing some obvious and stupid error in my input ?
are the two errors related with each other and/or the pseudopotential ?
For the PAW case i have read that commenting one line out may help to
solve aborting upon "negative dr2" but i do not see how this could
overcome the numerical instability of the US-PP scf.
Your help is greatly appreciated.
With kind regards
Alexander
&control
calculation='scf'
[...]
/
&system
ibrav=4, celldm(1)=5.1003, celldm(3)=1.584
nat=2, ntyp=1,
nspin = 2, starting_magnetization(1)=0.0
ecutwfc = 40.0, ecutrho = 400.0, nbnd = 24,
occupations='smearing', smearing='methfessel-paxton', degauss=0.01
/
&electrons
startingwfc='random'
diagonalization="david"
conv_thr = 1.0e-8
mixing_beta = 0.8, mixing_mode= 'plain'
/
ATOMIC_SPECIES
Ru 58.69 Ru.pbe-spn-rrkjus_psl.0.3.0.UPF
ATOMIC_POSITIONS {crystal}
Ru 0.3333333333 0.6666666667 0.25
Ru 0.6666666667 0.3333333333 0.75
K_POINTS {automatic}
10 10 10 0 0 0
I use the recent compilation of pseudopotentials provided by A. Dal
Corso pslibrary.
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