<div dir="ltr"><div>Your run requires something like 36 Gb RAM. Are you sure you have enough memory?</div><div><br></div><div>Paolo<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 18, 2018 at 11:00 PM, Mirwaiz Rahaman <span dir="ltr"><<a href="mailto:mir.rbc@gmail.com" target="_blank">mir.rbc@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Hi,</div><div>I am trying to calculate scf of InAs monolayer slab but getting the following error</div><div>" Self-consistent Calculation<br><br> iteration # 1 ecut= 48.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 3.0<br><br> Threshold (ethr) on eigenvalues was too large:<br> Diagonalizing with lowered threshold<br><br> Davidson diagonalization with overlap<br> ethr = 6.54E-04, avg # of iterations = 3.0<br>------------------------------<wbr>-------------------------<br>Primary job terminated normally, but 1 process returned<br>a non-zero exit code. Per user-direction, the job has been aborted.<br>------------------------------<wbr>-------------------------</div><div><br></div><div>the input file is</div><div>&CONTROL<br> calculation = "scf"<br> max_seconds = 8.64000e+04<br> prefix = 'InAs.mono1.final',<br> pseudo_dir = ' /home/abinitio/qe-6.1.0/<wbr>pseudo',<br> outdir = '/home/abinitio/output/',<br> forc_conv_thr = 1.00000e-03<br> restart_mode = "from_scratch"<br> verbosity = 'high'<br> <br>/<br><br>&SYSTEM<br> a = 1.73165e+01<br> c = 2.54388e+01<br> degauss = 1.00000e-02<br> ecutrho = 5.00000e+02<br> ecutwfc = 4.80000e+01<br> ibrav = 4<br> nat = 32<br> ntyp = 2<br> occupations = 'smearing' ,<br> degauss = 1.0d-4 ,<br> smearing = 'marzari-vanderbilt' ,<br>/<br><br>&ELECTRONS<br> conv_thr = 1.00000e-06<br> electron_maxstep = 200<br> mixing_beta = 7.00000e-01<br> startingpot = "atomic"<br> startingwfc = "atomic+random"<br>/<br><br><br>K_POINTS {automatic}<br>5 5 1 0 0 0<br><br><br><br>ATOMIC_SPECIES<br>In 114.81800 In.pbesol-dn-rrkjus_psl.0.2.2.<wbr>UPF<br>As 74.92160 As.pbesol-n-rrkjus_psl.0.2.UPF<br><br>ATOMIC_POSITIONS (angstrom)<br>In -0.000000000 0.000000000 12.928035188<br>In 4.329128452 0.000026959 12.928020416<br>In 2.164587475 3.749121742 12.928020416<br>In 6.493652064 3.749112294 12.928014541<br>As 2.164562000 1.249710000 12.277580000 0 0 0<br>As 6.493683000 1.249710000 12.277580000 0 0 0<br>As 0.000000000 4.998840000 12.277581000 0 0 0<br>As 4.329123000 4.998839000 12.277580000 0 0 0<br>In -4.329133701 7.498253822 12.927961204<br>In 0.000000000 7.498270843 12.928019464<br>In -2.164552208 11.247385078 12.928019464<br>In 2.164552208 11.247385078 12.928019464<br>As -2.164561000 8.747971000 12.277580000 0 0 0<br>As 2.164561000 8.747971000 12.277580000 0 0 0<br>As -4.329123000 12.497100000 12.277581000 0 0 0<br>As 0.000000000 12.497100000 12.277580000 0 0 0<br>In 8.658245000 0.000012357 12.927961204<br>In 12.987362548 0.000026959 12.928020416<br>In 10.822837936 3.749112294 12.928014541<br>In 15.151902525 3.749121742 12.928020416<br>As 10.822807000 1.249710000 12.277580000 0 0 0<br>As 15.151928000 1.249710000 12.277580000 0 0 0<br>As 8.658245000 4.998840000 12.277581000 0 0 0<br>As 12.987368000 4.998839000 12.277580000 0 0 0<br>In 4.329133701 7.498253822 12.927961204<br>In 8.658245000 7.498296413 12.928014541<br>In 6.493704023 11.247372299 12.928020416<br>In 10.822785977 11.247372299 12.928020416<br>As 6.493685000 8.747971000 12.277580000 0 0 0<br>As 10.822806000 8.747971000 12.277580000 0 0 0<br>As 4.329123000 12.497100000 12.277581000 0 0 0<br>As 8.658245000 12.497100000 12.277580000 0 0 0<br></div><div>------------------------------<wbr>-------------------end--------<wbr>------------------------------<wbr>-----------------------------</div><div>this input generates output only in K_POINTS {gamma} condition. Whenever I change the K_POINTS to automatic, the above error appers. Kindly help.<span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888"><div><br></div><div><br>-- <br><div dir="ltr" class="m_5171068861289301102gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><font face="comic sans ms, sans-serif" color="#0000ff"><i>Mirwaiz Rahaman</i></font><div><font face="comic sans ms, sans-serif" color="#0000ff"><i>Semiconductor Lab</i></font></div><div><font face="comic sans ms, sans-serif" color="#0000ff"><i>Materials Science Centre</i></font></div><div><font face="comic sans ms, sans-serif" color="#0000ff"><i>IIT Kharagpur</i></font></div><div><font face="comic sans ms, sans-serif" color="#0000ff"><i>West Bengal- 721302</i></font></div><div><font face="comic sans ms, sans-serif" color="#0000ff"><i>India</i></font></div><div><font face="comic sans ms, sans-serif" color="#0000ff"><i>mob:- +91-9038537914</i></font></div></div></div></div></div></div></div></div></div></div></div></div></font></span></div></div></div>
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