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Dear Developer,</div>
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<br>
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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<b>
90</b> degree), the program crashed and the scf.out file reads: ' <span>No symmetry found', and <span>EXIT CODE: 9.</span></span></div>
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<span><span><br>
</span></span></div>
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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
<span style="font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">
<b>commensurate spin order</b> (say, 2 sublattice); and is it possible to calculate
<b>in</b><span style="font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"><b>commensurate spin order or large supercells</b>. Thank you very much!</span></span></div>
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</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">Best,</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">Jinzhao</span></div>
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<span>&CONTROL<br>
</span>
<div>calculation = 'scf',<br>
</div>
<div>title = 'ABX',<br>
</div>
<div>outdir = './output/',<br>
</div>
<div>pseudo_dir = './pseudo/',<br>
</div>
<div>etot_conv_thr= 1.0D-4,<br>
</div>
<div>forc_conv_thr= 1.0D-3<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>&SYSTEM<br>
</div>
<div>ibrav = 4,<br>
</div>
<div>celldm(1) = 8.0388943,<br>
</div>
<div>celldm(3) = 1.9449929,<br>
</div>
<div>nat = 12,<br>
</div>
<div>ntyp = 6,<br>
</div>
<div>nbnd = 200,<br>
</div>
<div>ecutwfc = 70,<br>
</div>
<div>ecutrho = 630,<br>
</div>
<div>noncolin=.true.,<br>
</div>
<div>lspinorb=.true.,<br>
</div>
<div>starting_magnetization(1)=1,<br>
</div>
<div>starting_magnetization(2)=1,<br>
</div>
<div>starting_magnetization(3)=1,<br>
</div>
<div>starting_magnetization(4)=1,<br>
</div>
<div>angle1(1)=90,<br>
</div>
<div>angle2(1)=0,<br>
</div>
<div>angle1(2)=90,<br>
</div>
<div>angle2(2)=90,<br>
</div>
<div>angle1(3)=90,<br>
</div>
<div>angle2(3)=180,<br>
</div>
<div>angle1(4)=90,<br>
</div>
<div>angle2(4)=270,<br>
</div>
<div>occupations = 'smearing',<br>
</div>
<div>smearing = 'fd',<br>
</div>
<div>degauss = 0.003,<br>
</div>
<div>lda_plus_u=.TRUE.,<br>
</div>
<div>lda_plus_u_kind=1,<br>
</div>
<div>Hubbard_U(1)=3.1,<br>
</div>
<div>Hubbard_U(2)=3.1,<br>
</div>
<div>Hubbard_U(3)=3.1,<br>
</div>
<div>Hubbard_U(4)=3.1,<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>&ELECTRONS<br>
</div>
<div>conv_thr = 1.0e-10,<br>
</div>
<div>mixing_beta=0.3,<br>
</div>
<div>diagonalization='david'<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>ATOMIC_SPECIES<br>
</div>
<div>Eu1 151.964 Eu.rel-pbesol-n-nc.UPF<br>
</div>
<div>Eu2 151.964 Eu.rel-pbesol-n-nc.UPF<br>
</div>
<div>Eu3 151.964 Eu.rel-pbesol-n-nc.UPF<br>
</div>
<div>Eu4 151.964 Eu.rel-pbesol-n-nc.UPF<br>
</div>
<div>Cu 63.546 Cu.pbesol-dn-kjpaw_psl.0.2.UPF<br>
</div>
<div>As 74.9216 As.rel-pbesol-n-kjpaw_psl.0.2.UPF<br>
</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS crystal<br>
</div>
<div>Eu1 0.0000000 0.0000000 0.00000000<br>
</div>
<div>Eu2 0.0000000 0.0000000 0.25000000<br>
</div>
<div>Eu3 0.0000000 0.0000000 0.50000000<br>
</div>
<div>Eu4 0.0000000 0.0000000 0.75000000<br>
</div>
<div>Cu 0.3333333 0.6666667 0.37500000<br>
</div>
<div>Cu 0.6666667 0.3333333 0.12500000<br>
</div>
<div>Cu 0.3333333 0.6666667 0.87500000<br>
</div>
<div>Cu 0.6666667 0.3333333 0.62500000<br>
</div>
<div>As 0.3333333 0.6666667 0.12500000<br>
</div>
<div>As 0.6666667 0.3333333 0.37500000<br>
</div>
<div>As 0.3333333 0.6666667 0.62500000<br>
</div>
<div>As 0.6666667 0.3333333 0.87500000<br>
</div>
<div><br>
</div>
<div>K_POINTS automatic<br>
</div>
<span>8 8 6 1 1 1</span><br>
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