<div dir="ltr">Dear Quantum Espresso community,<div><br></div><div>I am new to Quantum Espresso and I am trying to run some simple simulations on MoTe2 bulk. Unfortunately I seem to be having some issues with some preliminary convergence tests for charge density cutoff and K-point grid and I am hoping to get some help from you on this.</div><div>Here is a graph with the results of the charge density cutoff convergence test I performed while setting the kinetic energy cutoff equal to 60 Ry (I performed a test to set this as well):</div><div><img src="cid:ii_jgd4uiww0_162f5c65ab6fd24b" width="545" height="327"><br>I am worried about these results because I would expect the total energy to go down rather than going up when I increase ecutrho. I also observe a similar energy trend when I increase the k-point grid, which also seems unusual and possibly wrong to me.</div><div>I am copying below the input I have used for these calculations and I would greatly appreciate any help with figuring our whether I am doing something wrong.</div><div><br></div><div>Thank you so much!</div><div><br></div><div>Kind Regards,</div><div>Martina Lessio</div><div><div><br></div><div class="gmail_signature"><div dir="ltr"><div dir="ltr"><div>Postdoctoral Research Scientist</div><div>Department of Chemistry</div><div>Columbia University</div><br><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> &control</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> calculation = 'scf'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> restart_mode='from_scratch',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> prefix='MoTe2_ecutwfc',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> pseudo_dir = '/home/mlessio/espresso-5.4.0/pseudo/',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> outdir='/home/mlessio/espresso-5.4.0/tempdir/'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> /</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> &system</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> ibrav= 4, A=3.530, B=3.530, C=13.882, cosAB=-0.5, cosAC=0, cosBC=0,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> nat= 6, ntyp= 2,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> ecutwfc =60.0 ecutrho=300.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> nspin =4, lspinorb =.true., noncolin=.true.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> /</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> &electrons</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> mixing_mode = 'plain'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> mixing_beta = 0.7</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> conv_thr = 1.0d-8</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> /</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_SPECIES</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Mo 95.96 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Te 127.6 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_POSITIONS {crystal}</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">Te 0.333333334 0.666666643 0.625000034</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">Te 0.666666641 0.333333282 0.375000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">Te 0.666666641 0.333333282 0.125000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">Te 0.333333334 0.666666643 0.874999966</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">Mo 0.333333334 0.666666643 0.250000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">Mo 0.666666641 0.333333282 0.750000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">K_POINTS {automatic}</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> 8 8 2 0 0 0</span></p></div></div></div>
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