<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>
50Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -38.28772083<br>55Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -38.28883141<br>60Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -38.28989311<br>65Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -38.29086868<br>70Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -38.29167889<br>75Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -38.29227767<br>
80Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -38.29267847<br>85Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -38.29291696<br>90Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -38.29302834<br>95Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -38.29305836<br>100Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -38.29305908<br>105Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â -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>
HÂ Â Â Â Â Â -0.194Â Â 0.166Â Â 0.140<br>HÂ Â Â Â Â Â Â 0.196Â Â 0.294Â -0.005<br>HÂ Â Â Â Â Â Â 0.104Â -0.019Â Â 0.112<br>BÂ Â Â Â Â Â -0.002Â -0.146Â -0.042<br>HÂ Â Â Â Â Â Â 0.194Â -0.166Â -0.140<br>HÂ Â Â Â Â Â -0.196Â -0.294Â Â 0.005<br>HÂ Â Â Â Â Â -0.104Â Â 0.019Â -0.112<br>
BÂ Â Â Â Â Â Â 0.498Â Â 0.354Â Â 0.542<br>HÂ Â Â Â Â Â Â 0.694Â Â 0.334Â Â 0.640<br>HÂ Â Â Â Â Â Â 0.304Â Â 0.206Â Â 0.495<br>HÂ Â Â Â Â Â Â 0.396Â Â 0.519Â Â 0.612<br>BÂ Â Â Â Â Â Â 0.502Â Â 0.646Â Â 0.458<br>HÂ Â Â Â Â Â Â 0.306Â Â 0.666Â Â 0.360<br>HÂ Â Â Â Â Â Â 0.696Â Â 0.794Â Â 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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