Dear QE users and developers!
I want to calculate properties of FeS2 (pyrite), space group Pa-3.
First, I use non-relativistic pseudopotentials
ATOMIC_SPECIES
Fe 55.845 Fe.pw-mt_fhi.UPF
S 32.066 S.pw-mt_fhi.UPF
and to make QE properly find all (24) symmetry operations I had to set
parameters nr1=100,nr2=100,nr3=100. In this case this trick works.
However when I try to use relativistic pseudopotentials
Fe 55.845 Fe.rel-pbe-spn-kjpaw_psl.0.2.1.UPF
S 32.066 S.rel-pbe-n-kjpaw_psl.0.1.UPF
with the spin-orbital interaction ( lspinorb=.true.,
starting_magnetization=0.5, noncolin=.true., however the system should
be diamagnetic) I always get in the output file the message
8 Sym. Ops., with inversion, found (18 have fractional translation)
If nr* parameters weren't set in input file, then the automatically
generated FFT grid seems quite compatible with fractional translations:
Dense grid: 263859 G-vectors FFT dimensions: ( 80, 80, 80)
Smooth grid: 84247 G-vectors FFT dimensions: ( 60, 60, 60)
Also setting nr1=100,nr2=100,nr3=100 (that is to the same values as in
the non-relativistic case) didn't produce any effect. The program didn't
find missing symmetry operations.
I am in a loss. Thank you for your help in advance (input file is
attached to the mail).
Best regards,
M. V. Kondrin (High Pressure Physics Institute RAS, Troitsk, Russia)
&control
calculation = 'vc-relax',
restart_mode='from_scratch',
prefix='FeS2',
etot_conv_thr=5d-4,
forc_conv_thr=5d-3,
tstress = .true.,
tprnfor = .true.,
pseudo_dir = '../pseudo',
outdir='./tmp',
disk_io='low'
/
&system
ibrav= 1, celldm(1) =10.21, nat= 12, ntyp= 2,
ecutwfc =70, ecutrho=600.0, occupations='smearing',
lspinorb=.true., starting_magnetization=0.5, noncolin=.true.,
smearing='methfessel-paxton', degauss=0.02, nr1=100, nr2=100, nr3=100
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-4
/
&ions
upscale=50.0
/
&cell
/
ATOMIC_SPECIES
Fe 55.845 Fe.rel-pbe-spn-kjpaw_psl.0.2.1.UPF
S 32.066 S.rel-pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Fe 0.0 0.0 0.0
Fe 0.5 0.5 0.0
Fe 0.5 0.0 0.5
Fe 0.0 0.5 0.5
S 0.389 0.389 0.389
S 0.889 0.111 0.611
S 0.611 0.889 0.111
S 0.111 0.611 0.889
S 0.611 0.611 0.611
S 0.111 0.889 0.389
S 0.389 0.111 0.889
S 0.889 0.389 0.111
K_POINTS {automatic}
5 5 5 0 0 0
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