[QE-developers] non colinear magentization (spin spiral order)

[Jinzhao Sun]

Dear Developer,

I want to calculate the non colinear magentization (spin spiral order) configuration for EuCuAs. However, even if I tried to set the commensurate spin order (propagation vector 0.25) in the cells containing 4 Eu atoms (the angle between neighbour spins is 90 degree), the program crashed and the scf.out file reads: ' No symmetry found', and EXIT CODE: 9.

If I used 3 sublattices (nat = 18, ntype = 8), it reads to increase nsx. Could you please give me some suggestions about how to implement commensurate spin order (say, 2 sublattice); and is it possible to calculate incommensurate spin order or large supercells. Thank you very much!

Best,
Jinzhao

&CONTROL
calculation = 'scf',
title = 'ABX',
outdir = './output/',
pseudo_dir = './pseudo/',
etot_conv_thr= 1.0D-4,
forc_conv_thr= 1.0D-3
/

&SYSTEM
ibrav = 4,
celldm(1) = 8.0388943,
celldm(3) = 1.9449929,
nat = 12,
ntyp = 6,
nbnd = 200,
ecutwfc = 70,
ecutrho = 630,
noncolin=.true.,
lspinorb=.true.,
starting_magnetization(1)=1,
starting_magnetization(2)=1,
starting_magnetization(3)=1,
starting_magnetization(4)=1,
angle1(1)=90,
angle2(1)=0,
angle1(2)=90,
angle2(2)=90,
angle1(3)=90,
angle2(3)=180,
angle1(4)=90,
angle2(4)=270,
occupations = 'smearing',
smearing = 'fd',
degauss = 0.003,
lda_plus_u=.TRUE.,
lda_plus_u_kind=1,
Hubbard_U(1)=3.1,
Hubbard_U(2)=3.1,
Hubbard_U(3)=3.1,
Hubbard_U(4)=3.1,
/

&ELECTRONS
conv_thr = 1.0e-10,
mixing_beta=0.3,
diagonalization='david'
/

ATOMIC_SPECIES
Eu1 151.964 Eu.rel-pbesol-n-nc.UPF
Eu2 151.964 Eu.rel-pbesol-n-nc.UPF
Eu3 151.964 Eu.rel-pbesol-n-nc.UPF
Eu4 151.964 Eu.rel-pbesol-n-nc.UPF
Cu  63.546  Cu.pbesol-dn-kjpaw_psl.0.2.UPF
As  74.9216 As.rel-pbesol-n-kjpaw_psl.0.2.UPF

ATOMIC_POSITIONS crystal
Eu1 0.0000000 0.0000000 0.00000000
Eu2 0.0000000 0.0000000 0.25000000
Eu3 0.0000000 0.0000000 0.50000000
Eu4 0.0000000 0.0000000 0.75000000
Cu  0.3333333 0.6666667 0.37500000
Cu  0.6666667 0.3333333 0.12500000
Cu  0.3333333 0.6666667 0.87500000
Cu  0.6666667 0.3333333 0.62500000
As  0.3333333 0.6666667 0.12500000
As  0.6666667 0.3333333 0.37500000
As  0.3333333 0.6666667 0.62500000
As  0.6666667 0.3333333 0.87500000

K_POINTS automatic
8 8 6 1 1 1

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20190908/250410e9/attachment.html>