<div dir="auto">Are you using tab instead of space in your atomic positions?<div dir="auto">Please double check it.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sep 1, 2017 5:15 PM, "Lance Kavalsky" <<a href="mailto:lance.kavalsky@mail.utoronto.ca">lance.kavalsky@mail.utoronto.ca</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Dear All,</p>
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When running VC-Relax on 2D MnO2 I am running into the previously discussed error of:</p>
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Error in routine cdiaghg (22):</div>
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problems computing cholesky</div>
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>From my readings into this error through the archive it appears that the issue may arise from initial atomic positions but am unsure how to remedy this, or if this even the source of error, in this case.</p>
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I have been running in version 5.4.0, and the input file is below. Any advice or guidance would be greatly appreciated.</p>
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Input file:</p>
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&control</div>
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disk_io = 'high',</div>
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calculation ='vc-relax',</div>
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restart_mode = 'from_scratch'</div>
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prefix = 'all',</div>
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outdir = './all',</div>
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Pseudo_dir = './'</div>
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nstep=250,</div>
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/</div>
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&system</div>
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ibrav=14,</div>
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A=2.78, B=2.78, C=4.412,</div>
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cosAB=-0.5,cosBC=0,cosAC=0,</div>
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nat=4, ntyp=2,</div>
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ecutwfc=37.0</div>
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ecutrho=250.0</div>
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occupations='smearing'</div>
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smearing='gaussian'</div>
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degauss=0.03</div>
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nspin=2,</div>
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lda_plus_u=.TRUE.</div>
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hubbard_U(1)= 3.9</div>
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starting_magnetization(1)=0.5</div>
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starting_magnetization(2)=-0.<wbr>5</div>
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/</div>
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&electrons</div>
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mixing_mode='local-TF',</div>
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mixing_beta=0.4,</div>
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electron_maxstep=2000,</div>
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diagonalization = 'cg'</div>
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/</div>
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&ions</div>
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ion_dynamics = 'bfgs'</div>
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/</div>
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&cell</div>
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cell_factor=6.0,</div>
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/</div>
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ATOMIC_SPECIES</div>
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Mn 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.<wbr>upf</div>
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O 15.9994 O.pbe-n-kjpaw_psl.0.1.upf</div>
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ATOMIC_POSITIONS {angstrom}</div>
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Mn 1.463698094 2.529784343 0.000006382</div>
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Mn 2.923484801 0.001355102 1.898036230</div>
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O 0.003938199 1.686984261 0.949009435</div>
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O 1.463753969 0.844151693 2.847056902</div>
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K_POINTS automatic</div>
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13 13 3 1 1 1</div>
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<span style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont;font-size:16px">Thanks,</span>
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<div><span style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont;font-size:16px">Lance Kavalsky</span></div>
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