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<p>Hi,</p>
<p><br>
</p>
<p>I am trying to converge a SCF calculation of a bilayer structure with SOC and magnetic V: MoSe2/VSe2. See the input file below:</p>
<p><br>
</p>
<p><span style="font-family: "Courier New",monospace;">&CONTROL</span><span style="font-family: "Courier New",monospace;"></span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> calculation = 'scf' ,</span><span style="font-family: "Courier New",monospace;"></span><span style="font-family: "Courier New",monospace;"></span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">/</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">&SYSTEM</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> ibrav = 0</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> celldm(1) = 1.0 ,</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> nat = 6 ,</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> ntyp = 3 ,</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> ecutwfc = 60.0,</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> occupations = 'smearing' ,</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> degauss = 0.001 ,</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> lspinorb = .true.,</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> noncolin = .true.,</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> starting_magnetization(1) = 0.001D0,</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">/</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">&ELECTRONS</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> mixing_mode = 'local-TF' ,</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">/</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">&IONS</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">/</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">&CELL</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">/</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">CELL_PARAMETERS alat</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> 5.437914144 3.152910164 -0.003742247</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> 5.437914144 -3.152910164 -0.003742247</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> -0.033355109 0.000000000 43.886125527</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">ATOMIC_SPECIES</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> V 1.000000 V.rel-pbe-spn-kjpaw_psl.0.2.3.UPF</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> Mo 1.000000 Mo.rel-pbe-spn-kjpaw_psl.0.3.0.UPF</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> Se 1.000000 Se.rel-pbe-n-kjpaw_psl.0.2.UPF</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">ATOMIC_POSITIONS angstrom</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">V -0.014505031 0.000000000 0.289175199</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">Se 1.913587627 0.000000000 1.854706939</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">Se 1.910003017 0.000000000 -1.304783106</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">Mo 1.916933515 0.000000000 6.724381364</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">Se 3.838132355 0.000000000 8.379171699</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">Se 3.835939653 0.000000000 5.070743199</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;">K_POINTS automatic</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> 1 1 1 0 0 0<br>
</span></p>
<p><span style="font-family: "Courier New",monospace;"><br>
</span></p>
<p><span style="font-family: Arial,Helvetica,sans-serif;">The iteration steps look like:<br>
</span></p>
<p><span style="font-family: Arial,Helvetica,sans-serif;"><br>
</span></p>
<p><span style="font-family: Arial,Helvetica,sans-serif;"><span style="font-family: "Courier New",monospace;"> total magnetization = 0.00 0.98 0.00 Bohr mag/cell</span><br style="font-family: "Courier New",monospace;">
<span style="font-family: "Courier New",monospace;"> absolute magnetization = 847.77 Bohr mag/cell</span><br>
</span></p>
<p><br>
</p>
<p>The calculations are done in a single k-point just for testing. Anything changes even increasing the k-mesh to 8 8 1. The pseudopotentials seem not to be affecting the result, since the same calculation with US ones gives me similar giant "absolute magnetization". Two
important observations are: </p>
<p><br>
</p>
<p>(1) The same calculation for the monolayers (namely, only MoSe2 or VSe2) converge perfectly.</p>
<p>(2) Increasing ecutwfc and ecutrho the absolute magnetization decreases but still gives values of the order of 100 Bohr mag/cell</p>
<p><br>
</p>
<p>Any help on this will be welcome! </p>
<p><br>
</p>
<p>Thanks.</p>
<p>Best ,</p>
<p>David. <br>
</p>
<p><br>
</p>
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<font face="Arial,Helvetica,sans-serif"><font face="'Times New Roman', Times, serif"><b><font size="4">Dr. David Soriano</font></b><br>
International Iberian Nanotechnology Lab - INL<br>
Av. Mestre José Veiga s/n<br>
4715-330 Braga<br>
Portugal<br>
Phone (INL): +351 253 140 112 Ext. 2378<br>
Phone (mobile): +34 645 766 938<br>
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