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<p>Good morning to everyone,</p>
<p><br>
</p>
<p>I am a recent QE user, so I have not so much experience with it,I'm trying to simulate the absorption of a molecule on a gold surface but I am encountering this error :</p>
<p><br>
</p>
<p></p>
<div> Error in routine set_dft_from_name (4):</div>
<div> conflicting values for igcx</div>
<div><br>
</div>
my input is the following one :
<p></p>
<p><br>
</p>
<p></p>
<div>&control</div>
<div> calculation = 'relax'</div>
<div> restart_mode = 'from_scratch'</div>
<div> prefix = 'Gold'</div>
<div> tstress = .true.</div>
<div> tprnfor = .true.</div>
<div> pseudo_dir = './'</div>
<div> etot_conv_thr=5.0d-5</div>
<div> nstep=200</div>
<div> forc_conv_thr=5.0d-4</div>
<div> outdir = './tmp_4'</div>
<div>/</div>
<div>&system</div>
<div> ibrav = 0</div>
<div> nat = 166</div>
<div> ntyp = 4</div>
<div> ecutwfc = 60</div>
<div> ecutrho = 480</div>
<div> occupations = 'smearing'</div>
<div> smearing = 'marzari-vanderbilt'</div>
<div> degauss = 0.05</div>
<div> nosym= .true. </div>
<div>/</div>
<div>&electrons</div>
<div> diagonalization = 'david'</div>
<div> mixing_mode = 'plain'</div>
<div> mixing_beta = 0.7</div>
<div> conv_thr = 1.0d-6</div>
<div> electron_maxstep = 120</div>
<div>/</div>
<div>&ions</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div>Au 196.96 Au.pbesol-dn-kjpaw_psl.0.3.0.UPF</div>
<div>H 1.007 H.pbe-kjpaw_psl.0.1.UPF</div>
<div>S 32.065 S.pbe-n-kjpaw_psl.0.1.UPF</div>
<div>C 12.01 C.pbe-n-kjpaw_psl.0.1.UPF</div>
<div>ATOMIC_POSITIONS angstrom</div>
<div>S<span style="white-space:pre"> </span>9.58631<span style="white-space:pre">
</span>6.39672<span style="white-space:pre"> </span>17.17866</div>
<div>C<span style="white-space:pre"> </span>10.6957<span style="white-space:pre">
</span>6.39672<span style="white-space:pre"> </span>23.98456</div>
<div>C<span style="white-space:pre"> </span>11.22244<span style="white-space:pre">
</span>5.60185<span style="white-space:pre"> </span>22.96107</div>
<div>C<span style="white-space:pre"> </span>12.15838<span style="white-space:pre">
</span>4.61952<span style="white-space:pre"> </span>23.30135</div>
<div>C<span style="white-space:pre"> </span>12.55478<span style="white-space:pre">
</span>4.43897<span style="white-space:pre"> </span>24.61882</div>
<div>C<span style="white-space:pre"> </span>12.02185<span style="white-space:pre">
</span>5.23544<span style="white-space:pre"> </span>25.62572</div>
<div>C<span style="white-space:pre"> </span>11.0899<span style="white-space:pre">
</span>6.21488<span style="white-space:pre"> </span>25.30249</div>
<div>C<span style="white-space:pre"> </span>10.80175<span style="white-space:pre">
</span>5.79459<span style="white-space:pre"> </span>21.55901</div>
<div>C<span style="white-space:pre"> </span>10.54714<span style="white-space:pre">
</span>7.07455<span style="white-space:pre"> </span>21.05196</div>
<div>C<span style="white-space:pre"> </span>10.15238<span style="white-space:pre">
</span>7.25843<span style="white-space:pre"> </span>19.73821</div>
<div>C<span style="white-space:pre"> </span>9.99594<span style="white-space:pre">
</span>6.16228<span style="white-space:pre"> </span>18.88561</div>
<div>C<span style="white-space:pre"> </span>10.24785<span style="white-space:pre">
</span>4.88085<span style="white-space:pre"> </span>19.38245</div>
<div>C<span style="white-space:pre"> </span>10.64632<span style="white-space:pre">
</span>4.70342<span style="white-space:pre"> </span>20.69644</div>
<div>H<span style="white-space:pre"> </span>12.33005<span style="white-space:pre">
</span>5.09432<span style="white-space:pre"> </span>26.65266</div>
<div>H<span style="white-space:pre"> </span>9.95264<span style="white-space:pre">
</span>7.14569<span style="white-space:pre"> </span>23.74758</div>
<div>H<span style="white-space:pre"> </span>10.68629<span style="white-space:pre">
</span>7.93685<span style="white-space:pre"> </span>21.68929</div>
<div>H<span style="white-space:pre"> </span>10.66268<span style="white-space:pre">
</span>6.8341<span style="white-space:pre"> </span>26.07979</div>
<div>H<span style="white-space:pre"> </span>12.59738<span style="white-space:pre">
</span>4.01065<span style="white-space:pre"> </span>22.52305</div>
<div>H<span style="white-space:pre"> </span>13.28748<span style="white-space:pre">
</span>3.68015<span style="white-space:pre"> </span>24.85859</div>
<div>H<span style="white-space:pre"> </span>9.96902<span style="white-space:pre">
</span>8.25277<span style="white-space:pre"> </span>19.35674</div>
<div>H<span style="white-space:pre"> </span>10.11842<span style="white-space:pre">
</span>4.02848<span style="white-space:pre"> </span>18.73086</div>
<div>H<span style="white-space:pre"> </span>10.81415<span style="white-space:pre">
</span>3.70224<span style="white-space:pre"> </span>21.06873</div>
<div>Au<span style="white-space:pre"> </span>-2.36E-6<span style="white-space:pre">
</span>-1.91E-6<span style="white-space:pre"> </span>8 0.0 0.0 0.0</div>
<div>Au<span style="white-space:pre"> </span>2.87934<span style="white-space:pre">
</span>1.37E-6<span style="white-space:pre"> </span>8 0.0 0.0 0.0 </div>
<div>......</div>
<div>
<div>K_POINTS automatic</div>
<div>2 2 2 0 0 0</div>
<div>CELL_PARAMETERS angstrom</div>
<div>17.276032877949732 0.0 0.0</div>
<div>8.638016438974866 14.961483348919652 0.0</div>
<div>0.0 0.0 23.17209 </div>
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</div>
<div>I am encountering the error above as soon the calculation starts, there is no other information in the output file, my guess is that I specified two different types of pseudopotential</div>
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<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
Au 196.96 Au.pbesol-dn-kjpaw_psl.0.3.0.UPF</div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
H 1.007 H.pbe-kjpaw_psl.0.1.UPF</div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
S 32.065 S.pbe-n-kjpaw_psl.0.1.UPF</div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
C 12.01 C.pbe-n-kjpaw_psl.0.1.UPF</div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
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but I made this choice since pbesol better performs with solids (and I used for the tests convergence of the gold slab ) ,meanwhile PBE is suggested for reproducing molecular properties.</div>
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If I am right, is there any way I could use the two pseudo together, or I have just to choose one of them ? Should I choose PBE if I am interested in molecular properties?</div>
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Thanking in advance anyone will reply ,</div>
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Best regards,</div>
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EPFL - LASPE group</div>
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Francesco Ciccarello </div>
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