mirror of
https://github.com/cp2k/cp2k.git
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173 lines
6.2 KiB
Text
173 lines
6.2 KiB
Text
&GLOBAL
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PRINT_LEVEL MEDIUM
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&END GLOBAL
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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&MGRID
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CUTOFF 400
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NGRIDS 1
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&END MGRID
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&QS
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EPS_DEFAULT 1.0E-12
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&END QS
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&SCF
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EPS_SCF 1.0E-6
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MAX_SCF 2
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SCF_GUESS ATOMIC
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&MIXING
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ALPHA 0.05
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METHOD DIRECT_P_MIXING
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&END MIXING
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&OT OFF
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MINIMIZER DIIS
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N_DIIS 7
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&END OT
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&END SCF
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&XC
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&XC_FUNCTIONAL BLYP
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&END XC_FUNCTIONAL
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&END XC
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&END DFT
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&SUBSYS
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&CELL
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ABC 13.61444 7.8603 9.573
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&END CELL
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&COORD
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Mg 0.12661 6.0170 1.0788
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Mg 0.561595619 4.610458851 3.692306042
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Mg 1.532985806 1.031271338 1.078877091
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Mg 1.659600139 7.048331018 5.865376949
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Mg 2.269073248 3.930150032 0
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Mg 2.53364706 2.111276627 3.692306042
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Mg 3.095242739 6.721735533 8.478806496
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Mg 3.711976767 5.068714619 3.692306042
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Mg 4.273572445 1.818873405 8.478806496
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Mg 4.538146496 0 4.786499977
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Mg 5.147619247 4.742118835 1.078877091
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Mg 5.274233818 2.898878574 5.865376949
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Mg 6.245624065 7.179991062 8.478806496
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Mg 6.680605412 5.773390467 5.865376949
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Mg 6.933833768 2.086909803 1.078877091
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Mg 7.3688151 0.680308851 3.692306042
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Mg 8.340205287 4.961421338 1.078877091
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Mg 8.46681962 3.118181018 5.865376949
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Mg 9.076292729 0 0
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Mg 9.340866541 6.041426627 3.692306042
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Mg 9.90246222 2.791585533 8.478806496
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Mg 10.51919625 1.138564619 3.692306042
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Mg 11.08079193 5.749023405 8.478806496
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Mg 11.34536598 3.93015 4.786499977
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Mg 11.95483873 0.811968835 1.078877091
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Mg 12.0814533 6.829028574 5.865376949
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Mg 13.05284355 3.249841062 8.478806496
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Mg 13.48782489 1.843240467 5.865376949
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Si 0 0 3.846431494
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Si 0 0 8.632931709
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Si 2.269073248 3.930150032 6.453159332
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Si 4.538146496 0 1.666659355
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Si 6.807219481 3.93015 3.846431494
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Si 6.807219481 3.93015 8.632931709
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Si 9.076292729 0 6.453159332
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Si 11.34536598 3.93015 1.666659355
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O 0 0 2.223807812
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O 0 0 7.010307789
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O 0.18651782 6.395140171 4.556747913
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O 0.672553301 4.502379894 9.423661232
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O 1.083028674 2.941717386 7.007435799
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O 1.159950256 2.762895346 2.295605421
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O 1.175606847 0.89410913 4.556747913
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O 1.362124562 7.289249177 9.343248367
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O 1.812762499 5.474306107 2.295605421
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O 2.006087542 5.451510906 7.007435799
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O 2.269073248 3.930150032 4.786499977
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O 2.571767569 2.261408329 9.423661232
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O 2.972712755 0.376901388 7.082105637
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O 3.089116096 0.532928348 2.22093606
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O 3.244320869 6.763788159 4.637161255
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O 3.562898636 5.026661873 9.423661232
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O 3.71810317 3.397221565 7.007435799
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O 3.83450675 3.553248644 2.295605421
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O 4.235452175 1.668741703 4.637161255
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O 4.538146496 0 0
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O 4.801131725 6.338938887 2.22093606
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O 4.994456768 6.316144045 7.082105637
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O 5.445095062 4.501200676 4.556747913
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O 5.631612778 3.036040783 9.343248367
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O 5.647269249 1.167254567 7.082105637
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O 5.724190712 0.988432705 2.22093606
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O 6.134665966 7.288070138 4.637161255
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O 6.62070179 5.395309861 9.343248367
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O 6.807219481 3.93015 2.223807812
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O 6.807219481 3.93015 7.010307789
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O 6.993737301 2.464990171 4.556747913
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O 7.479772782 0.572229894 9.423661232
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O 7.890248155 6.871867386 7.007435799
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O 7.967169737 6.693045346 2.295605421
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O 7.982826328 4.82425913 4.556747913
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O 8.169344043 3.359099177 9.343248367
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O 8.61998198 1.544156107 2.295605421
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O 8.813307023 1.521360906 7.007435799
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O 9.076292729 0 4.786499977
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O 9.37898705 6.191558329 9.423661232
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O 9.779932236 4.307051388 7.082105637
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O 9.896335577 4.463078348 2.22093606
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O 10.05154035 2.833638159 4.637161255
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O 10.37011812 1.096511873 9.423661232
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O 10.52532265 7.327371565 7.007435799
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O 10.64172623 7.483398644 2.295605421
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O 11.04267166 5.598891703 4.637161255
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O 11.34536598 3.93015 0
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O 11.60835121 2.408788887 2.22093606
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O 11.80167625 2.385994045 7.082105637
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O 12.25231454 0.571050676 4.556747913
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O 12.43883226 6.966190783 9.343248367
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O 12.45448873 5.097404567 7.082105637
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O 12.53141019 4.918582705 2.22093606
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O 12.94188545 3.357920138 4.637161255
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O 13.42792127 1.465159861 9.343248367
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H 0.258674353 2.688222647 2.297519922
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H 1.095962286 4.91661787 8.663564682
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H 2.001322508 2.420972347 8.663564682
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H 2.198731899 6.292170048 2.297519922
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H 2.457406282 1.12009275 7.084020138
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H 3.097284794 7.337590034 3.877064943
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H 3.709934711 4.452859879 8.663564682
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H 4.349813461 2.810057163 2.297519922
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H 4.608487606 5.498279746 7.084020138
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H 4.805896759 1.509177566 3.877064943
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H 5.711256981 6.873832341 3.877064943
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H 6.548545361 1.241927385 7.084020138
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H 7.065893834 6.618372647 2.297519922
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H 7.903181767 0.98646787 8.663564682
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H 8.808541989 6.351122347 8.663564682
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H 9.00595138 2.362020048 2.297519922
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H 9.264625763 5.05024275 7.084020138
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H 9.904504275 3.407440034 3.877064943
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H 10.51715419 0.522709879 8.663564682
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H 11.15703294 6.740207163 2.297519922
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H 11.41570709 1.568129746 7.084020138
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H 11.61311624 5.439327566 3.877064943
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H 12.51847646 2.943682341 3.877064943
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H 13.35576484 5.172077385 7.084020138
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&END COORD
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&KIND H
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BASIS_SET DZV-GTH-BLYP
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MASS 1.00794
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POTENTIAL GTH-BLYP-q1
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&END KIND
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&KIND O
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BASIS_SET DZVP-GTH-BLYP
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POTENTIAL GTH-BLYP-q6
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&END KIND
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&KIND SI
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BASIS_SET DZVP-GTH-BLYP
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POTENTIAL GTH-BLYP-q4
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&END KIND
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&KIND MG
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BASIS_SET DZVP-GTH-BLYP
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POTENTIAL GTH-BLYP-q10
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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