<div dir="ltr"><div dir="ltr">Dear experts,<br><br>Will you please take a look at my input file and convergence table below:</div><div dir="ltr"><br></div><div dir="ltr">I am using PBE USPP for both hydrogen and boron, but calculating energies using PBEsol. (ecutrho is set to 12* ecutwfc.)<br>
<br></div><div dir="ltr">My question is:<br>1. Does it look normal? I was expect to seeing 1mRy accuracy at lower ecutwfc values.</div><div dir="ltr">2. I didn't use "occupations" or "smearing" and I didn't get any error in output files. Do they affect the convergence?</div>
<div dir="ltr">3. I want to do vc-relax calculation at high pressure. Based on my table, what ecutwfc do you suggest?</div><div dir="ltr"><br></div><div dir="ltr">Thanks in advance.</div>
<div dir="ltr"><br><br><br>ecutwfc energy<br></div>30 -38.28149597<br>35 -38.28437812<br>40 -38.28554856<br>45 -38.28658930<br>
50 -38.28772083<br>55 -38.28883141<br>60 -38.28989311<br>65 -38.29086868<br>70 -38.29167889<br>75 -38.29227767<br>
80 -38.29267847<br>85 -38.29291696<br>90 -38.29302834<br>95 -38.29305836<br>100 -38.29305908<br>105 -38.29307545<br>
110 -38.29313486<br>115 -38.29324982<br><br> &control<br> pseudo_dir = **<br> outdir = **<br> prefix = '$a'<br>
tstress = .true<br> tprnfor = .true<br> verbosity = 'low'<br> /<br>&SYSTEM<br> ibrav = 12<br> celldm(1) = 8.31479435<br> celldm(2) = 1.3<br>
celldm(3) = 1.4772727273<br> celldm(4) = -0.260504508642648<br> nat = 16<br> ntyp = 2<br> ecutwfc = $a<br> ecutrho = `expr 12 \* $a`<br>
input_dft = 'pbesol'<br> /<br>&ELECTRONS<br> /<br>ATOMIC_SPECIES<br> B 10.811 B.pbe-n-van_ak.UPF<br> H 1.00794 H.pbe-van_ak.UPF<br>ATOMIC_POSITIONS crystal <br>B 0.002 0.146 0.042<br>
H -0.194 0.166 0.140<br>H 0.196 0.294 -0.005<br>H 0.104 -0.019 0.112<br>B -0.002 -0.146 -0.042<br>H 0.194 -0.166 -0.140<br>H -0.196 -0.294 0.005<br>H -0.104 0.019 -0.112<br>
B 0.498 0.354 0.542<br>H 0.694 0.334 0.640<br>H 0.304 0.206 0.495<br>H 0.396 0.519 0.612<br>B 0.502 0.646 0.458<br>H 0.306 0.666 0.360<br>H 0.696 0.794 0.505<br>
H 0.604 0.481 0.388<br>K_POINTS automatic<br> 8 8 8 0 0 0<br clear="all"><br>-- <br><div dir="ltr">Amin Torabi<br>Ph.D. Student<br>Chemistry Department<br>The University <i>of</i> Western Ontario<br>London, On Canada, N6A 5B7<br>
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