[QE-users] absolute magnetization and negative rho going to very large values
wigbert polet
wigbert.polet at gmail.com
Mon Jul 22 15:27:17 CEST 2019
Dear QuantumEspresso user group,
i have a problem with my calculations. I investigate tungsten carbide
(WC) layer with 14 A vacuum and adsorb atomic oxygen on the surface.
I use PWSCF v.6.3MaX
If try a relax Job with a starting magnetization for the oxygen, then
the following happens while the SCF-Cycles:
The first optimization step converge in a range of 17 iterations.
Step 1:
negative rho (up, down): 1.163E-01 7.746E-02
total energy = -18470.12492847 Ry
Harris-Foulkes estimate = -18470.12491708 Ry
estimated scf accuracy < 0.00000263 Ry
magnetization = -1.69 Bohr mag/cell
absolute magnetization = 2.25 Bohr mag/cell
--
negative rho (up, down): 1.168E-01 7.723E-02
total energy = -18470.12493846 Ry
Harris-Foulkes estimate = -18470.12493246 Ry
estimated scf accuracy < 0.00000146 Ry
total magnetization = -1.72 Bohr mag/cell
absolute magnetization = 2.30 Bohr mag/cell
--
negative rho (up, down): 1.176E-01 7.701E-02
total cpu time spent up to now is 3103.3 secs
total energy = -18470.12494014 Ry
Harris-Foulkes estimate = -18470.12494049 Ry
estimated scf accuracy < 0.00000116 Ry
total magnetization = -1.75 Bohr mag/cell
absolute magnetization = 2.34 Bohr mag/cell
All seems in a region to be okay for the first step, but then some
parameter going crazy,
Step 2
negative rho (up, down): 1.103E+02 1.177E+02
total energy = -18691.45057043 Ry
Harris-Foulkes estimate = -18587.46248750 Ry
estimated scf accuracy < 45389.31161404 Ry
total magnetization = -1.39 Bohr mag/cell
absolute magnetization = 36.78 Bohr mag/cell
--
negative rho (up, down): 1.211E+02 1.247E+02
total energy = -26401.86319230 Ry
Harris-Foulkes estimate = -20544.68384009 Ry
estimated scf accuracy < 91328.60181762 Ry
total magnetization = -0.44 Bohr mag/cell
absolute magnetization = 23.60 Bohr mag/cell
I try a lot of standard things like:
testing: k-points 221 - 881 , ecutwfc ecutrho 60-100 600-1000,
different smearing methods and degauss values 0.005 - 0.04,
change mixing_mode, mixing_beta between 0.7-0.1, different
diagonalization themes, nbnd between 196-300, some pseudo potentials
PAW/US,
verify my input via xcrysden, using nspin=1 instead of 2
but nothing works. Can someone explain to me how the absolute
magnetization can rise up to 600 and higher? While the scf accuracy
goes to infinity?
And what can I do to get rid of this errors? I have no ideas left ...
maybe I overlook something easy.
I will print out one of my millions of input data at the end.
Many thanks and
Kind Regards,
Wigbert Polet
MY FIRST INPUT:
// n_make_cells.sh
&control
calculation = 'relax',
pseudo_dir = 'NODES_QE_PP',
prefix = 'NODES_QE_PREFIX',
outdir = 'NODES_QE_OUT',
nstep = 200,
etot_conv_thr = 0.000001,
forc_conv_thr = 0.0003,
/
&system
ibrav = 0,
nat = 49, ntyp = 3,
ecutwfc = 60, ecutrho = 600, nbnd = 280,
nspin = 2,
starting_magnetization(1)=0.0,
starting_magnetization(2)=0.0,
starting_magnetization(3)=1.0,
occupations = 'smearing',
smearing = 'methfessel-paxton',
degauss = 0.005,
input_dft = 'vdw-df2-b86r'
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_mode='local-TF',
mixing_beta = 0.5,
diagonalization = 'david',
electron_maxstep = 250
/
&IONS
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
C 12.00000000 C.pbe-n-rrkjus_psl.1.0.0.UPF
W 183.9509312 W.pbe-spn-rrkjus_psl.1.0.1.UPF (This doesn't work
see https://dalcorso.github.io/pslibrary/PP_list.html) We used later
other
O 15.99491461956 O.pbe-n-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
8.502074 0.000000 0.000000
0.000000 10.084398 0.000005
0.000000 -0.000010 -19.823287
ATOMIC_POSITIONS (angstrom)
C 7.085057 8.407257 0.000011 0 0 0
C 4.251032 8.407257 0.000011 0 0 0
C 1.417007 8.407257 0.000011 0 0 0
C 7.085057 3.365058 0.000008 0 0 0
C 4.251032 3.365058 0.000008 0 0 0
C 1.417007 3.365058 0.000008 0 0 0
W 5.668050 5.038705 0.000002 0 0 0
W 2.834025 5.038705 0.000002 0 0 0
W 0.000000 5.038705 0.000002 0 0 0
W 5.668050 -0.003494 -0.000001 0 0 0
W 2.834025 -0.003494 -0.000001 0 0 0
W 0.000000 -0.003494 -0.000001 0 0 0
W 5.668050 7.559787 -1.455798 1 1 1
W 2.834025 7.559787 -1.455798 1 1 1
W 0.000000 7.559787 -1.455798 1 1 1
W 5.668050 2.517588 -1.455800 1 1 1
W 2.834025 2.517588 -1.455800 1 1 1
W 0.000000 2.517588 -1.455800 1 1 1
C 7.085057 5.886154 -1.455824 1 1 1
C 4.251032 5.886154 -1.455824 1 1 1
C 1.417007 5.886154 -1.455824 1 1 1
C 7.085057 0.843955 -1.455827 1 1 1
C 4.251032 0.843955 -1.455827 1 1 1
C 1.417007 0.843955 -1.455827 1 1 1
C 7.085057 8.407256 -2.911633 1 1 1
C 4.251032 8.407256 -2.911633 1 1 1
C 1.417007 8.407256 -2.911633 1 1 1
C 7.085057 3.365057 -2.911635 1 1 1
C 4.251032 3.365057 -2.911635 1 1 1
C 1.417007 3.365057 -2.911635 1 1 1
W 5.668050 5.038704 -2.911642 1 1 1
W 2.834025 5.038704 -2.911642 1 1 1
W 0.000000 5.038704 -2.911642 1 1 1
W 5.668050 -0.003495 -2.911644 1 1 1
W 2.834025 -0.003495 -2.911644 1 1 1
W 0.000000 -0.003495 -2.911644 1 1 1
W 5.668050 7.559786 -4.367441 1 1 1
W 2.834025 7.559786 -4.367441 1 1 1
W 0.000000 7.559786 -4.367441 1 1 1
W 5.668050 2.517587 -4.367444 1 1 1
W 2.834025 2.517587 -4.367444 1 1 1
W 0.000000 2.517587 -4.367444 1 1 1
C 7.085057 5.886152 -4.367467 1 1 1
C 4.251032 5.886152 -4.367467 1 1 1
C 1.417007 5.886152 -4.367467 1 1 1
C 7.085057 0.843953 -4.367470 1 1 1
C 4.251032 0.843953 -4.367470 1 1 1
C 1.417007 0.843953 -4.367470 1 1 1
O 2.834025 2.517587 -6.367444 1 1 1
K_POINTS {automatic}
2 2 1 0 0 0
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