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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> <br>
P 7 <br>
RELA<br>
13.166408 16.346837 17.838706 90.000000 90.000000111.673987<br>
ATOM -1: X=0.45759817 Y=0.97757471 Z=0.59441900<br>
Ti NPT= 781 R0=0.00005000 RMT= 1.6000 Z: 22.00000<br>
ATOM -2: X=0.10973001 Y=0.34071686 Z=0.44847295<br>
Au NPT= 781 R0=0.00000500 RMT= 2.0200 Z: 79.00000<br>
ATOM -3: X=0.41358402 Y=0.95387614 Z=0.41898247<br>
O NPT= 781 R0=0.00010000 RMT= 1.4400 Z: 8.00000<br>
ATOM -4: X=0.30643932 Y=0.14905615 Z=0.33550962<br>
Au NPT= 781 R0=0.00000500 RMT= 2.0200 Z: 79.00000<br>
ATOM -5: X=0.02528627 Y=0.23179842 Z=0.18915813<br>
Au NPT= 781 R0=0.00000500 RMT= 2.0200 Z: 79.00000<br>
ATOM -6: X=0.41763435 Y=0.32867124 Z=0.07773092<br>
Au NPT= 781 R0=0.00000500 RMT= 2.0200 Z: 79.00000<br>
ATOM -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>
</div>
<div>RxK = 6</div>
<div>#k points 50</div>
<div><br>
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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>
<div><br>
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<div>With the first version it runs and eventually stops but the forces are not reduced;</div>
<div>
<div>TiO2-5Au_1.scf::FOR007: 7.ATOM 396.825526 260.031917 295.648576 49.455230 total forces<br>
TiO2-5Au_2.scf::FOR007: 7.ATOM 395.151859 259.961519 293.829764 47.213029 total forces<br>
TiO2-5Au_3.scf::FOR007: 7.ATOM 395.416279 261.310896 292.372790 50.880260 total forces<br>
TiO2-5Au_4.scf::FOR007: 7.ATOM 398.772984 261.934874 295.737850 54.305973 total forces<br>
TiO2-5Au_5.scf::FOR007: 7.ATOM 395.610804 260.181169 293.601364 51.106816 total forces<br>
TiO2-5Au_6.scf::FOR007: 7.ATOM 396.653104 260.735087 294.512956 51.117684 total forces<br>
TiO2-5Au_7.scf::FOR007: 7.ATOM 396.375816 260.322902 294.621672 50.436544 total forces<br>
TiO2-5Au_8.scf::FOR007: 7.ATOM 396.556426 260.705789 294.468333 50.772939 total forces<br>
TiO2-5Au_9.scf::FOR007: 7.ATOM 396.607471 260.567659 294.737169 50.318809 total forces<br>
<div>TiO2-5Au_10.scf::FOR007: 7.ATOM 396.470744 260.492489 294.617869 50.329173 total forces<br>
TiO2-5Au_11.scf::FOR007: 7.ATOM 396.444967 260.491256 294.580899 50.348896 total forces<br>
TiO2-5Au_12.scf::FOR007: 7.ATOM 396.466448 260.493681 294.594498 50.425870 total forces<br>
TiO2-5Au_13.scf::FOR007: 7.ATOM 396.444968 260.485985 294.574510 50.413512 total forces<br>
TiO2-5Au_14.scf::FOR007: 7.ATOM 396.454763 260.474805 294.600022 50.399227 total forces<br>
TiO2-5Au_15.scf::FOR007: 7.ATOM 396.444891 260.478526 294.581952 50.407963 total forces
<div>TiO2-5Au.scf::FOR007: 7.ATOM 396.452469 260.471978 294.599730 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>
<div>
<div>grepline :for '*scf' 100 | grep 7:<br>
TiO2-5Au.scf::FOR007: 7.ATOM 396.449792 260.473816 294.593801 50.401600 total forces<br>
TiO2-5Au.scf::FOR007: 7.ATOM 396.438342 260.481107 294.569332 50.416865 total forces<br>
TiO2-5Au.scf::FOR007: 7.ATOM 396.446969 260.475663 294.587714 50.405426 total forces<br>
TiO2-5Au.scf::FOR007: 7.ATOM 396.452469 260.471978 294.599730 50.397496 total forces<br>
TiO2-5Au.scf::FOR007: 7.ATOM 396.449286 260.473635 294.593412 50.400830 total forces<br>
TiO2-5Au.scf::FOR007: 7.ATOM 396.452054 260.471782 294.599348 50.397479 total forces<br>
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</div>
I am doing the same with a 3Au cluster and it seems to reduce the forces</div>
<div>
<div>3Au_1.scf::FOR003: 3.ATOM 43.477317 29.289479 24.394236 -20.912309 total forces<br>
<div>3Au_17.scf::FOR003: 3.ATOM 4.487381 -3.427183 -2.874031 0.361875 total forces<br>
<div>3Au.scf::FOR003: 3.ATOM 2.183512 -1.620805 -1.452549 0.175551 total forces<br>
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<div>Cheers</div>
<div><br>
</div>
<div>Pablo de la Mora<br>
</div>
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