<div dir="auto"><div>Forced are not implemented with -so, hence you cannot minimize. Cannot, period. Results will be GIGO.<br><div class="gmail_extra"><br><div class="gmail_quote">On Feb 6, 2018 18:20, "delamora" <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Dear WIEN2k community,</div>
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I have a 5Au + TiO and I want to optimize it and I am having problems</div>
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I am working with the <span>WIEN2k-16.1</span> <br>
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The 'shortened' struct file is</div>
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<div>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â <wbr>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â <wbr>Â Â Â Â Â Â Â Â Â Â <br>
PÂ Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â 7Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â <br>
            RELA<br>
 13.166408 16.346837 17.838706 90.000000 90.000000111.673987<br>
ATOMÂ -1: X=0.45759817 Y=0.97757471 Z=0.59441900<br>
Ti        NPT= 781 R0=0.00005000 RMT=   1.6000  Z: 22.00000<br>
ATOMÂ -2: X=0.10973001 Y=0.34071686 Z=0.44847295<br>
Au        NPT= 781 R0=0.00000500 RMT=   2.0200  Z: 79.00000<br>
ATOMÂ -3: X=0.41358402 Y=0.95387614 Z=0.41898247<br>
OÂ Â Â Â Â Â Â Â Â NPT=Â 781Â R0=0.00010000 RMT=Â Â Â 1.4400Â Â Z:Â Â 8.00000<br>
ATOMÂ -4: X=0.30643932 Y=0.14905615 Z=0.33550962<br>
Au        NPT= 781 R0=0.00000500 RMT=   2.0200  Z: 79.00000<br>
ATOMÂ -5: X=0.02528627 Y=0.23179842 Z=0.18915813<br>
Au        NPT= 781 R0=0.00000500 RMT=   2.0200  Z: 79.00000<br>
ATOMÂ -6: X=0.41763435 Y=0.32867124 Z=0.07773092<br>
Au        NPT= 781 R0=0.00000500 RMT=   2.0200  Z: 79.00000<br>
ATOMÂ -7: X=0.15265882 Y=0.47495467 Z=0.00211832<br>
Au        NPT= 781 R0=0.00000500 RMT=   2.0200  Z: 79.00000<br>
  1     NUMBER OF SYMMETRY OPERATIONS</div>
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<div>I work with<br>
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<div>RxK = 6</div>
<div>#k points 50</div>
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<div>I do an optimization</div>
<div>with 'min' in the two versions</div>
<div><span>nohup min -j 'run -so -ec 0.0001 -fc 50 -p'&</span></div>
<div><span>nohup run -so -p -fc 50 -NI -min&</span></div>
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<div>With the first version it runs and eventually stops but the forces are not reduced;</div>
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<div>TiO2-5Au_1.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.825526Â Â Â Â 260.031917Â Â Â Â 295.648576Â Â Â Â Â 49.455230 total forces<br>
TiO2-5Au_2.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 395.151859Â Â Â Â 259.961519Â Â Â Â 293.829764Â Â Â Â Â 47.213029 total forces<br>
TiO2-5Au_3.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 395.416279Â Â Â Â 261.310896Â Â Â Â 292.372790Â Â Â Â Â 50.880260 total forces<br>
TiO2-5Au_4.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 398.772984Â Â Â Â 261.934874Â Â Â Â 295.737850Â Â Â Â Â 54.305973 total forces<br>
TiO2-5Au_5.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 395.610804Â Â Â Â 260.181169Â Â Â Â 293.601364Â Â Â Â Â 51.106816 total forces<br>
TiO2-5Au_6.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.653104Â Â Â Â 260.735087Â Â Â Â 294.512956Â Â Â Â Â 51.117684 total forces<br>
TiO2-5Au_7.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.375816Â Â Â Â 260.322902Â Â Â Â 294.621672Â Â Â Â Â 50.436544 total forces<br>
TiO2-5Au_8.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.556426Â Â Â Â 260.705789Â Â Â Â 294.468333Â Â Â Â Â 50.772939 total forces<br>
TiO2-5Au_9.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.607471Â Â Â Â 260.567659Â Â Â Â 294.737169Â Â Â Â Â 50.318809 total forces<br>
<div>TiO2-5Au_10.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.470744Â Â Â Â 260.492489Â Â Â Â 294.617869Â Â Â Â Â 50.329173 total forces<br>
TiO2-5Au_11.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.444967Â Â Â Â 260.491256Â Â Â Â 294.580899Â Â Â Â Â 50.348896 total forces<br>
TiO2-5Au_12.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.466448Â Â Â Â 260.493681Â Â Â Â 294.594498Â Â Â Â Â 50.425870 total forces<br>
TiO2-5Au_13.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.444968Â Â Â Â 260.485985Â Â Â Â 294.574510Â Â Â Â Â 50.413512 total forces<br>
TiO2-5Au_14.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.454763Â Â Â Â 260.474805Â Â Â Â 294.600022Â Â Â Â Â 50.399227 total forces<br>
TiO2-5Au_15.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.444891Â Â Â Â 260.478526Â Â Â Â 294.581952Â Â Â Â Â 50.407963 total forces
<div>TiO2-5Au.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.452469Â Â Â Â 260.471978Â Â Â Â 294.599730Â Â Â Â Â 50.397496 total forces<br>
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<div>With the second I did the same but I did not let it converge since the forces do not diminish, for example, for the last Au atom:</div>
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<div>grepline :for '*scf' 100 | grep 7:<br>
TiO2-5Au.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.449792Â Â Â Â 260.473816Â Â Â Â 294.593801Â Â Â Â Â 50.401600 total forces<br>
TiO2-5Au.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.438342Â Â Â Â 260.481107Â Â Â Â 294.569332Â Â Â Â Â 50.416865 total forces<br>
TiO2-5Au.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.446969Â Â Â Â 260.475663Â Â Â Â 294.587714Â Â Â Â Â 50.405426 total forces<br>
TiO2-5Au.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.452469Â Â Â Â 260.471978Â Â Â Â 294.599730Â Â Â Â Â 50.397496 total forces<br>
TiO2-5Au.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.449286Â Â Â Â 260.473635Â Â Â Â 294.593412Â Â Â Â Â 50.400830 total forces<br>
TiO2-5Au.scf::FOR007:Â Â 7.ATOMÂ Â Â Â 396.452054Â Â Â Â 260.471782Â Â Â Â 294.599348Â Â Â Â Â 50.397479 total forces<br>
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I am doing the same with a 3Au cluster and it seems to reduce the forces</div>
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<div>3Au_1.scf::FOR003:Â Â 3.ATOMÂ Â Â Â Â 43.477317Â Â Â Â Â 29.289479Â Â Â Â Â 24.394236Â Â Â Â -20.912309 total forces<br>
<div>3Au_17.scf::FOR003:Â Â 3.ATOMÂ Â Â Â Â Â 4.487381Â Â Â Â Â -3.427183Â Â Â Â Â -2.874031Â Â Â Â Â Â 0.361875 total forces<br>
<div>3Au.scf::FOR003:Â Â 3.ATOMÂ Â Â Â Â Â 2.183512Â Â Â Â Â -1.620805Â Â Â Â Â -1.452549Â Â Â Â Â Â 0.175551 total forces<br>
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<div>Cheers</div>
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<div>Pablo de la Mora<br>
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