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crystal code with lc-blyp functional
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<p><a href="http://www.crystal.unito.it/index.php">crystal</a> is a computational tool for solid state chemistry and physics. Basically, it does DFT.
I post here an example of lc-blyp calculation of bulk water system.</p>
<p>When I did the lc-blyp calculation, the scf not converge is a problem. So I did a blyp calculation first. Then copy the fort.9 file to a new folder of fort.20 which is the density matrix file. And I will add a GUESSP command to the INPUT for lc-blyp calculation.</p>
<p>Here is the inputs:</p>
<p>INPUT for blyp calculation</p>
<div class="highlight"><pre><span></span><code><span class="n">Water</span> <span class="n">cube</span>
<span class="n">CRYSTAL</span>
<span class="mi">0</span> <span class="mi">0</span> <span class="mi">0</span>
<span class="mi">1</span>
<span class="mf">11.8172</span> <span class="mf">11.8172</span> <span class="mf">11.8172</span> <span class="mi">90</span><span class="p">.</span> <span class="mi">90</span><span class="p">.</span> <span class="mi">90</span><span class="p">.</span>
<span class="mi">165</span>
<span class="mi">8</span> <span class="mf">0.966182090512</span> <span class="mf">1.00021468707</span> <span class="mf">1.4854507836</span>
<span class="mi">8</span> <span class="mf">1.03919930271</span> <span class="mf">1.40081195207</span> <span class="mf">1.57239938395</span>
<span class="mi">8</span> <span class="mf">1.2300162475</span> <span class="mf">0.527247909826</span> <span class="mf">1.33289637139</span>
<span class="mi">8</span> <span class="mf">0.768640540906</span> <span class="mf">1.65014267339</span> <span class="mf">1.3298380327</span>
<span class="mi">8</span> <span class="mf">1.15689283417</span> <span class="mf">1.2052291575</span> <span class="mf">1.08481399993</span>
<span class="mi">8</span> <span class="mf">0.903492451681</span> <span class="mf">1.21632146363</span> <span class="mf">1.38370900044</span>
<span class="mi">8</span> <span class="mf">0.762101766916</span> <span class="mf">0.505654892868</span> <span class="mf">0.887620671563</span>
<span class="mi">8</span> <span class="mf">1.38305427682</span> <span class="mf">0.459265985174</span> <span class="mf">1.53107572014</span>
<span class="mi">8</span> <span class="mf">1.50650348644</span> <span class="mf">0.456861016146</span> <span class="mf">1.17375080391</span>
<span class="mi">8</span> <span class="mf">0.63803650611</span> <span class="mf">1.15520588634</span> <span class="mf">0.658485597265</span>
<span class="mi">8</span> <span class="mf">1.45252310192</span> <span class="mf">1.04503698</span> <span class="mf">1.09088574282</span>
<span class="mi">8</span> <span class="mf">0.446270182446</span> <span class="mf">0.842531479538</span> <span class="mf">0.927859729885</span>
<span class="mi">8</span> <span class="mf">1.43138112243</span> <span class="mf">0.708681921267</span> <span class="mf">0.740832092205</span>
<span class="mi">8</span> <span class="mf">0.937938767221</span> <span class="mf">1.03809015672</span> <span class="mf">0.702070372</span>
<span class="mi">8</span> <span class="mf">0.863986223471</span> <span class="mf">1.24494550316</span> <span class="mf">0.67097527333</span>
<span class="mi">8</span> <span class="mf">1.26616296585</span> <span class="mf">0.550525843685</span> <span class="mf">0.700526097553</span>
<span class="mi">8</span> <span class="mf">0.808251954778</span> <span class="mf">1.01392546458</span> <span class="mf">0.888978438209</span>
<span class="mi">8</span> <span class="mf">0.700633060285</span> <span class="mf">1.30514241952</span> <span class="mf">1.36784449785</span>
<span class="mi">8</span> <span class="mf">1.27978945943</span> <span class="mf">1.22268439224</span> <span class="mf">1.87452839928</span>
<span class="mi">8</span> <span class="mf">0.61985597265</span> <span class="mf">1.42719138205</span> <span class="mf">1.54634253461</span>
<span class="mi">8</span> <span class="mf">1.52579096571</span> <span class="mf">0.709874674204</span> <span class="mf">0.49502242494</span>
<span class="mi">8</span> <span class="mf">0.984720576786</span> <span class="mf">0.61250702366</span> <span class="mf">2.05818366449</span>
<span class="mi">8</span> <span class="mf">0.900647784585</span> <span class="mf">0.474448261856</span> <span class="mf">1.22569508852</span>
<span class="mi">8</span> <span class="mf">1.49653835088</span> <span class="mf">1.28823308398</span> <span class="mf">0.830222810818</span>
<span class="mi">8</span> <span class="mf">1.79160029449</span> <span class="mf">1.07211158312</span> <span class="mf">1.2086718512</span>
<span class="mi">8</span> <span class="mf">1.83282960431</span> <span class="mf">0.803301205023</span> <span class="mf">0.9671824967</span>
<span class="mi">8</span> <span class="mf">1.34537504654</span> <span class="mf">0.873155146735</span> <span class="mf">1.24777189182</span>
<span class="mi">8</span> <span class="mf">0.4377635142</span> <span class="mf">1.24948481874</span> <span class="mf">1.26121712419</span>
<span class="mi">8</span> <span class="mf">1.61083522323</span> <span class="mf">0.963454117727</span> <span class="mf">1.32491478523</span>
<span class="mi">8</span> <span class="mf">0.89343812409</span> <span class="mf">0.582376366652</span> <span class="mf">1.52855871103</span>
<span class="mi">8</span> <span class="mf">0.492430694242</span> <span class="mf">1.0714599059</span> <span class="mf">0.497475290255</span>
<span class="mi">8</span> <span class="mf">1.32287047693</span> <span class="mf">1.24018718478</span> <span class="mf">1.48182623633</span>
<span class="mi">8</span> <span class="mf">1.08089682835</span> <span class="mf">0.710079629692</span> <span class="mf">1.69978937481</span>
<span class="mi">8</span> <span class="mf">0.566233625563</span> <span class="mf">1.66400610974</span> <span class="mf">1.25198558034</span>
<span class="mi">8</span> <span class="mf">0.188996462783</span> <span class="mf">0.885536929222</span> <span class="mf">1.46524041228</span>
<span class="mi">8</span> <span class="mf">0.92452552212</span> <span class="mf">1.23048649426</span> <span class="mf">1.03169295603</span>
<span class="mi">8</span> <span class="mf">0.617660274854</span> <span class="mf">0.817834258538</span> <span class="mf">1.08969459771</span>
<span class="mi">8</span> <span class="mf">1.33952662221</span> <span class="mf">0.537026114477</span> <span class="mf">0.97252276343</span>
<span class="mi">8</span> <span class="mf">1.21163067393</span> <span class="mf">1.07015274346</span> <span class="mf">0.705801289646</span>
<span class="mi">8</span> <span class="mf">0.708953559219</span> <span class="mf">1.40961251396</span> <span class="mf">1.10277104559</span>
<span class="mi">8</span> <span class="mf">1.06568992655</span> <span class="mf">0.706494854957</span> <span class="mf">0.400919507159</span>
<span class="mi">8</span> <span class="mf">1.12978751312</span> <span class="mf">0.876184290695</span> <span class="mf">0.910686033917</span>
<span class="mi">8</span> <span class="mf">1.55138340724</span> <span class="mf">1.51283019666</span> <span class="mf">1.84138306875</span>
<span class="mi">8</span> <span class="mf">0.943388281488</span> <span class="mf">0.379874928071</span> <span class="mf">0.842503892631</span>
<span class="mi">8</span> <span class="mf">1.35594709407</span> <span class="mf">0.919504451139</span> <span class="mf">1.62474444031</span>
<span class="mi">8</span> <span class="mf">0.948775175168</span> <span class="mf">0.840589733609</span> <span class="mf">1.20458492706</span>
<span class="mi">8</span> <span class="mf">0.622394898961</span> <span class="mf">1.20107174288</span> <span class="mf">1.02580848255</span>
<span class="mi">8</span> <span class="mf">0.784972836205</span> <span class="mf">0.848350032157</span> <span class="mf">1.42938403344</span>
<span class="mi">8</span> <span class="mf">1.08217014183</span> <span class="mf">0.360261737129</span> <span class="mf">1.27039222489</span>
<span class="mi">8</span> <span class="mf">1.16518735403</span> <span class="mf">1.41018464611</span> <span class="mf">0.848232999357</span>
<span class="mi">8</span> <span class="mf">0.851257319839</span> <span class="mf">0.708795315303</span> <span class="mf">0.771359374471</span>
<span class="mi">8</span> <span class="mf">0.682134261923</span> <span class="mf">0.819043512846</span> <span class="mf">1.64355321057</span>
<span class="mi">8</span> <span class="mf">1.15068908032</span> <span class="mf">0.962640642453</span> <span class="mf">1.15036303016</span>
<span class="mi">8</span> <span class="mf">0.595814321497</span> <span class="mf">0.971598517415</span> <span class="mf">0.797778153877</span>
<span class="mi">8</span> <span class="mf">1.22474054768</span> <span class="mf">0.674640862472</span> <span class="mf">1.14489794537</span>
<span class="mi">1</span> <span class="mf">1.04184933825</span> <span class="mf">0.980869495312</span> <span class="mf">1.46944707714</span>
<span class="mi">1</span> <span class="mf">0.966587770369</span> <span class="mf">1.07866017331</span> <span class="mf">1.46048801747</span>
<span class="mi">1</span> <span class="mf">1.00937303253</span> <span class="mf">1.3425173476</span> <span class="mf">1.52038587821</span>
<span class="mi">1</span> <span class="mf">0.996500440037</span> <span class="mf">1.36528094642</span> <span class="mf">1.63609315235</span>
<span class="mi">1</span> <span class="mf">1.19357995126</span> <span class="mf">0.452229885252</span> <span class="mf">1.3260631114</span>
<span class="mi">1</span> <span class="mf">1.2984623261</span> <span class="mf">0.518463849304</span> <span class="mf">1.38540804928</span>
<span class="mi">1</span> <span class="mf">0.69602291575</span> <span class="mf">1.63709626646</span> <span class="mf">1.29537860068</span>
<span class="mi">1</span> <span class="mf">0.773463595437</span> <span class="mf">1.60575229327</span> <span class="mf">1.39931286599</span>
<span class="mi">1</span> <span class="mf">1.20908819348</span> <span class="mf">1.22614197949</span> <span class="mf">1.02950817453</span>
<span class="mi">1</span> <span class="mf">1.16437641743</span> <span class="mf">1.12178147108</span> <span class="mf">1.09562891379</span>
<span class="mi">1</span> <span class="mf">0.947235893443</span> <span class="mf">1.26596960363</span> <span class="mf">1.33223919372</span>
<span class="mi">1</span> <span class="mf">0.828159800968</span> <span class="mf">1.25201502894</span> <span class="mf">1.3869174593</span>
<span class="mi">1</span> <span class="mf">0.780803151339</span> <span class="mf">0.587075533967</span> <span class="mf">0.881474714822</span>
<span class="mi">1</span> <span class="mf">0.68113961006</span> <span class="mf">0.5006251904</span> <span class="mf">0.86950588972</span>
<span class="mi">1</span> <span class="mf">1.3673395559</span> <span class="mf">0.378040991098</span> <span class="mf">1.51693726094</span>
<span class="mi">1</span> <span class="mf">1.33352156179</span> <span class="mf">0.485049588735</span> <span class="mf">1.59441102799</span>
<span class="mi">1</span> <span class="mf">1.47586949531</span> <span class="mf">0.39175532275</span> <span class="mf">1.222188928</span>
<span class="mi">1</span> <span class="mf">1.58466718004</span> <span class="mf">0.431308601022</span> <span class="mf">1.15432369766</span>
<span class="mi">1</span> <span class="mf">0.712842297668</span> <span class="mf">1.19142317977</span> <span class="mf">0.671666130725</span>
<span class="mi">1</span> <span class="mf">0.583473242392</span> <span class="mf">1.21072326778</span> <span class="mf">0.685453745388</span>
<span class="mi">1</span> <span class="mf">1.42818645703</span> <span class="mf">0.985092492299</span> <span class="mf">1.14459347392</span>
<span class="mi">1</span> <span class="mf">1.40604855634</span> <span class="mf">1.03039180178</span> <span class="mf">1.0221847815</span>
<span class="mi">1</span> <span class="mf">0.501959939749</span> <span class="mf">0.818277595369</span> <span class="mf">0.98203043022</span>
<span class="mi">1</span> <span class="mf">0.496883864198</span> <span class="mf">0.884192532918</span> <span class="mf">0.874850979928</span>
<span class="mi">1</span> <span class="mf">1.3629141421</span> <span class="mf">0.660376992858</span> <span class="mf">0.741408540094</span>
<span class="mi">1</span> <span class="mf">1.43287403107</span> <span class="mf">0.754663287412</span> <span class="mf">0.80945367769</span>
<span class="mi">1</span> <span class="mf">0.88731882341</span> <span class="mf">1.01235055682</span> <span class="mf">0.761407270758</span>
<span class="mi">1</span> <span class="mf">0.921746352774</span> <span class="mf">0.989740039942</span> <span class="mf">0.636936922452</span>
<span class="mi">1</span> <span class="mf">0.902074180009</span> <span class="mf">1.16786878448</span> <span class="mf">0.686409132451</span>
<span class="mi">1</span> <span class="mf">0.880754916562</span> <span class="mf">1.28857258911</span> <span class="mf">0.734293148969</span>
<span class="mi">1</span> <span class="mf">1.20818239515</span> <span class="mf">0.594553701384</span> <span class="mf">0.661167196967</span>
<span class="mi">1</span> <span class="mf">1.23049461801</span> <span class="mf">0.478967860407</span> <span class="mf">0.725150289409</span>
<span class="mi">1</span> <span class="mf">0.800044934502</span> <span class="mf">1.07074408489</span> <span class="mf">0.951595386386</span>
<span class="mi">1</span> <span class="mf">0.830195731645</span> <span class="mf">0.943031936499</span> <span class="mf">0.928683021359</span>
<span class="mi">1</span> <span class="mf">0.646418525539</span> <span class="mf">1.23949438107</span> <span class="mf">1.36054429137</span>
<span class="mi">1</span> <span class="mf">0.683390312426</span> <span class="mf">1.34626527435</span> <span class="mf">1.43572419863</span>
<span class="mi">1</span> <span class="mf">1.24986798903</span> <span class="mf">1.18033011204</span> <span class="mf">1.80907744643</span>
<span class="mi">1</span> <span class="mf">1.22760806282</span> <span class="mf">1.2866260197</span> <span class="mf">1.87128905324</span>
<span class="mi">1</span> <span class="mf">0.625272230308</span> <span class="mf">1.50671580408</span> <span class="mf">1.54202382967</span>
<span class="mi">1</span> <span class="mf">0.535658193142</span> <span class="mf">1.43206825644</span> <span class="mf">1.53148512338</span>
<span class="mi">1</span> <span class="mf">1.4713100396</span> <span class="mf">0.673917594692</span> <span class="mf">0.538588328877</span>
<span class="mi">1</span> <span class="mf">1.57402514978</span> <span class="mf">0.751981264597</span> <span class="mf">0.544835494026</span>
<span class="mi">1</span> <span class="mf">0.949492265511</span> <span class="mf">0.674646109061</span> <span class="mf">2.01927876316</span>
<span class="mi">1</span> <span class="mf">1.0533313306</span> <span class="mf">0.647151440273</span> <span class="mf">2.08902565752</span>
<span class="mi">1</span> <span class="mf">0.863003249501</span> <span class="mf">0.521055664624</span> <span class="mf">1.28386834445</span>
<span class="mi">1</span> <span class="mf">0.915682564398</span> <span class="mf">0.527658159293</span> <span class="mf">1.16331449074</span>
<span class="mi">1</span> <span class="mf">1.53407033815</span> <span class="mf">1.26134955827</span> <span class="mf">0.900975781065</span>
<span class="mi">1</span> <span class="mf">1.42385751278</span> <span class="mf">1.25535329858</span> <span class="mf">0.838775090546</span>
<span class="mi">1</span> <span class="mf">1.83110787665</span> <span class="mf">1.110282385</span> <span class="mf">1.26734920286</span>
<span class="mi">1</span> <span class="mf">1.82474283248</span> <span class="mf">1.00062798294</span> <span class="mf">1.19666672308</span>
<span class="mi">1</span> <span class="mf">1.82245294994</span> <span class="mf">0.769117895948</span> <span class="mf">0.891854923332</span>
<span class="mi">1</span> <span class="mf">1.76170404157</span> <span class="mf">0.803360186846</span> <span class="mf">1.00857690485</span>
<span class="mi">1</span> <span class="mf">1.40859916055</span> <span class="mf">0.85375351183</span> <span class="mf">1.29727025014</span>
<span class="mi">1</span> <span class="mf">1.33183749111</span> <span class="mf">0.802479098264</span> <span class="mf">1.21061545882</span>
<span class="mi">1</span> <span class="mf">0.446815997021</span> <span class="mf">1.21367328978</span> <span class="mf">1.18704210811</span>
<span class="mi">1</span> <span class="mf">0.358139576211</span> <span class="mf">1.2353378973</span> <span class="mf">1.2831327218</span>
<span class="mi">1</span> <span class="mf">1.66086932607</span> <span class="mf">0.922097112683</span> <span class="mf">1.3729647463</span>
<span class="mi">1</span> <span class="mf">1.67285642961</span> <span class="mf">1.01279677081</span> <span class="mf">1.29008411468</span>
<span class="mi">1</span> <span class="mf">0.957590545984</span> <span class="mf">0.632685153844</span> <span class="mf">1.5060956064</span>
<span class="mi">1</span> <span class="mf">0.933899400873</span> <span class="mf">0.523855397218</span> <span class="mf">1.57795696104</span>
<span class="mi">1</span> <span class="mf">0.551201722912</span> <span class="mf">1.10626459737</span> <span class="mf">0.546421995058</span>
<span class="mi">1</span> <span class="mf">0.537420031818</span> <span class="mf">1.03579316589</span> <span class="mf">0.432327962631</span>
<span class="mi">1</span> <span class="mf">1.25434925363</span> <span class="mf">1.20460235927</span> <span class="mf">1.50925904614</span>
<span class="mi">1</span> <span class="mf">1.3737658667</span> <span class="mf">1.17283730495</span> <span class="mf">1.48596918052</span>
<span class="mi">1</span> <span class="mf">1.0930285516</span> <span class="mf">0.750098754358</span> <span class="mf">1.77176970856</span>
<span class="mi">1</span> <span class="mf">1.07449065769</span> <span class="mf">0.765123464103</span> <span class="mf">1.64081863724</span>
<span class="mi">1</span> <span class="mf">0.546249449954</span> <span class="mf">1.66335714044</span> <span class="mf">1.3301193176</span>
<span class="mi">1</span> <span class="mf">0.539837355719</span> <span class="mf">1.59276799919</span> <span class="mf">1.21536616119</span>
<span class="mi">1</span> <span class="mf">0.251858392851</span> <span class="mf">0.879943302982</span> <span class="mf">1.52049774904</span>
<span class="mi">1</span> <span class="mf">0.232733811732</span> <span class="mf">0.878230376062</span> <span class="mf">1.3938625055</span>
<span class="mi">1</span> <span class="mf">1.00160816437</span> <span class="mf">1.20912948922</span> <span class="mf">1.04366550452</span>
<span class="mi">1</span> <span class="mf">0.879809684189</span> <span class="mf">1.16527443049</span> <span class="mf">1.06027476898</span>
<span class="mi">1</span> <span class="mf">0.603268794638</span> <span class="mf">0.750526859154</span> <span class="mf">1.13895787496</span>
<span class="mi">1</span> <span class="mf">0.585660731815</span> <span class="mf">0.876426733913</span> <span class="mf">1.13619165285</span>
<span class="mi">1</span> <span class="mf">1.37529253969</span> <span class="mf">0.488983600176</span> <span class="mf">1.02619588397</span>
<span class="mi">1</span> <span class="mf">1.39717259588</span> <span class="mf">0.536500440037</span> <span class="mf">0.915897251464</span>
<span class="mi">1</span> <span class="mf">1.1347961446</span> <span class="mf">1.04030303287</span> <span class="mf">0.712572436787</span>
<span class="mi">1</span> <span class="mf">1.2586348712</span> <span class="mf">1.00216734929</span> <span class="mf">0.714364908777</span>
<span class="mi">1</span> <span class="mf">0.737165741462</span> <span class="mf">1.46138696138</span> <span class="mf">1.0475441729</span>
<span class="mi">1</span> <span class="mf">0.76957561859</span> <span class="mf">1.40887164472</span> <span class="mf">1.16059464171</span>
<span class="mi">1</span> <span class="mf">1.1214859696</span> <span class="mf">0.641684916901</span> <span class="mf">0.389652286498</span>
<span class="mi">1</span> <span class="mf">1.11558770267</span> <span class="mf">0.759554293741</span> <span class="mf">0.441533019666</span>
<span class="mi">1</span> <span class="mf">1.20594083201</span> <span class="mf">0.843863859459</span> <span class="mf">0.920729868328</span>
<span class="mi">1</span> <span class="mf">1.12773880445</span> <span class="mf">0.920750008462</span> <span class="mf">0.980929577226</span>
<span class="mi">1</span> <span class="mf">1.54368022882</span> <span class="mf">1.42857944352</span> <span class="mf">1.82970407542</span>
<span class="mi">1</span> <span class="mf">1.52811452798</span> <span class="mf">1.5493060962</span> <span class="mf">1.77275572894</span>
<span class="mi">1</span> <span class="mf">0.933341569915</span> <span class="mf">0.323901262566</span> <span class="mf">0.902686761669</span>
<span class="mi">1</span> <span class="mf">0.880308702569</span> <span class="mf">0.433772467251</span> <span class="mf">0.848669820262</span>
<span class="mi">1</span> <span class="mf">1.42239016011</span> <span class="mf">0.958958890431</span> <span class="mf">1.59115518058</span>
<span class="mi">1</span> <span class="mf">1.39053955252</span> <span class="mf">0.845954625461</span> <span class="mf">1.64973030836</span>
<span class="mi">1</span> <span class="mf">0.904962681515</span> <span class="mf">0.791378668382</span> <span class="mf">1.15554928409</span>
<span class="mi">1</span> <span class="mf">0.984347053448</span> <span class="mf">0.791743729479</span> <span class="mf">1.2649901838</span>
<span class="mi">1</span> <span class="mf">0.65924550655</span> <span class="mf">1.26477194259</span> <span class="mf">1.06843330061</span>
<span class="mi">1</span> <span class="mf">0.567882070203</span> <span class="mf">1.15486240395</span> <span class="mf">1.0701736452</span>
<span class="mi">1</span> <span class="mf">0.863088210405</span> <span class="mf">0.879352892394</span> <span class="mf">1.41566301662</span>
<span class="mi">1</span> <span class="mf">0.793631994043</span> <span class="mf">0.772252987171</span> <span class="mf">1.38942947568</span>
<span class="mi">1</span> <span class="mf">1.1214436584</span> <span class="mf">0.328405375216</span> <span class="mf">1.20715423281</span>
<span class="mi">1</span> <span class="mf">1.01978683614</span> <span class="mf">0.413442016721</span> <span class="mf">1.25119926886</span>
<span class="mi">1</span> <span class="mf">1.0790327658</span> <span class="mf">1.41247715195</span> <span class="mf">0.840384608875</span>
<span class="mi">1</span> <span class="mf">1.19636343635</span> <span class="mf">1.47734378702</span> <span class="mf">0.889675049927</span>
<span class="mi">1</span> <span class="mf">0.928021527942</span> <span class="mf">0.707212114545</span> <span class="mf">0.729177300883</span>
<span class="mi">1</span> <span class="mf">0.798175963849</span> <span class="mf">0.728686406255</span> <span class="mf">0.710141488678</span>
<span class="mi">1</span> <span class="mf">0.727429678773</span> <span class="mf">0.844713976238</span> <span class="mf">1.57712486884</span>
<span class="mi">1</span> <span class="mf">0.662433148292</span> <span class="mf">0.878843634702</span> <span class="mf">1.6949460109</span>
<span class="mi">1</span> <span class="mf">1.09760188539</span> <span class="mf">0.914122804048</span> <span class="mf">1.18704253123</span>
<span class="mi">1</span> <span class="mf">1.22259553871</span> <span class="mf">0.945083776191</span> <span class="mf">1.17783011204</span>
<span class="mi">1</span> <span class="mf">0.663454963951</span> <span class="mf">0.989731239211</span> <span class="mf">0.839021511018</span>
<span class="mi">1</span> <span class="mf">0.599193209897</span> <span class="mf">1.02499153776</span> <span class="mf">0.734202010629</span>
<span class="mi">1</span> <span class="mf">1.22917552381</span> <span class="mf">0.615682902887</span> <span class="mf">1.20064211488</span>
<span class="mi">1</span> <span class="mf">1.25094929425</span> <span class="mf">0.630362776292</span> <span class="mf">1.07951680601</span>
<span class="n">BASISSET</span>
<span class="n">POB</span><span class="o">-</span><span class="n">TZVP</span>
<span class="n">EXCHPERM</span>
<span class="n">DFT</span>
<span class="n">BLYP</span>
<span class="n">CHUNKS</span>
<span class="mi">200</span>
<span class="kr">END</span>
<span class="n">SHRINK</span>
<span class="mi">1</span> <span class="mi">1</span>
<span class="n">FMIXING</span>
<span class="mi">30</span>
<span class="n">LEVSHIFT</span>
<span class="mi">6</span> <span class="mi">1</span>
<span class="kr">END</span>
<span class="kr">END</span>
</code></pre></div>
<p>INPUT for lc-blyp calculation</p>
<div class="highlight"><pre><span></span><code><span class="n">Water</span> <span class="n">cube</span>
<span class="n">CRYSTAL</span>
<span class="mi">0</span> <span class="mi">0</span> <span class="mi">0</span>
<span class="mi">1</span>
<span class="mf">11.8172</span> <span class="mf">11.8172</span> <span class="mf">11.8172</span> <span class="mi">90</span><span class="p">.</span> <span class="mi">90</span><span class="p">.</span> <span class="mi">90</span><span class="p">.</span>
<span class="mi">165</span>
<span class="mi">8</span> <span class="mf">0.966182090512</span> <span class="mf">1.00021468707</span> <span class="mf">1.4854507836</span>
<span class="mi">8</span> <span class="mf">1.03919930271</span> <span class="mf">1.40081195207</span> <span class="mf">1.57239938395</span>
<span class="mi">8</span> <span class="mf">1.2300162475</span> <span class="mf">0.527247909826</span> <span class="mf">1.33289637139</span>
<span class="mi">8</span> <span class="mf">0.768640540906</span> <span class="mf">1.65014267339</span> <span class="mf">1.3298380327</span>
<span class="mi">8</span> <span class="mf">1.15689283417</span> <span class="mf">1.2052291575</span> <span class="mf">1.08481399993</span>
<span class="mi">8</span> <span class="mf">0.903492451681</span> <span class="mf">1.21632146363</span> <span class="mf">1.38370900044</span>
<span class="mi">8</span> <span class="mf">0.762101766916</span> <span class="mf">0.505654892868</span> <span class="mf">0.887620671563</span>
<span class="mi">8</span> <span class="mf">1.38305427682</span> <span class="mf">0.459265985174</span> <span class="mf">1.53107572014</span>
<span class="mi">8</span> <span class="mf">1.50650348644</span> <span class="mf">0.456861016146</span> <span class="mf">1.17375080391</span>
<span class="mi">8</span> <span class="mf">0.63803650611</span> <span class="mf">1.15520588634</span> <span class="mf">0.658485597265</span>
<span class="mi">8</span> <span class="mf">1.45252310192</span> <span class="mf">1.04503698</span> <span class="mf">1.09088574282</span>
<span class="mi">8</span> <span class="mf">0.446270182446</span> <span class="mf">0.842531479538</span> <span class="mf">0.927859729885</span>
<span class="mi">8</span> <span class="mf">1.43138112243</span> <span class="mf">0.708681921267</span> <span class="mf">0.740832092205</span>
<span class="mi">8</span> <span class="mf">0.937938767221</span> <span class="mf">1.03809015672</span> <span class="mf">0.702070372</span>
<span class="mi">8</span> <span class="mf">0.863986223471</span> <span class="mf">1.24494550316</span> <span class="mf">0.67097527333</span>
<span class="mi">8</span> <span class="mf">1.26616296585</span> <span class="mf">0.550525843685</span> <span class="mf">0.700526097553</span>
<span class="mi">8</span> <span class="mf">0.808251954778</span> <span class="mf">1.01392546458</span> <span class="mf">0.888978438209</span>
<span class="mi">8</span> <span class="mf">0.700633060285</span> <span class="mf">1.30514241952</span> <span class="mf">1.36784449785</span>
<span class="mi">8</span> <span class="mf">1.27978945943</span> <span class="mf">1.22268439224</span> <span class="mf">1.87452839928</span>
<span class="mi">8</span> <span class="mf">0.61985597265</span> <span class="mf">1.42719138205</span> <span class="mf">1.54634253461</span>
<span class="mi">8</span> <span class="mf">1.52579096571</span> <span class="mf">0.709874674204</span> <span class="mf">0.49502242494</span>
<span class="mi">8</span> <span class="mf">0.984720576786</span> <span class="mf">0.61250702366</span> <span class="mf">2.05818366449</span>
<span class="mi">8</span> <span class="mf">0.900647784585</span> <span class="mf">0.474448261856</span> <span class="mf">1.22569508852</span>
<span class="mi">8</span> <span class="mf">1.49653835088</span> <span class="mf">1.28823308398</span> <span class="mf">0.830222810818</span>
<span class="mi">8</span> <span class="mf">1.79160029449</span> <span class="mf">1.07211158312</span> <span class="mf">1.2086718512</span>
<span class="mi">8</span> <span class="mf">1.83282960431</span> <span class="mf">0.803301205023</span> <span class="mf">0.9671824967</span>
<span class="mi">8</span> <span class="mf">1.34537504654</span> <span class="mf">0.873155146735</span> <span class="mf">1.24777189182</span>
<span class="mi">8</span> <span class="mf">0.4377635142</span> <span class="mf">1.24948481874</span> <span class="mf">1.26121712419</span>
<span class="mi">8</span> <span class="mf">1.61083522323</span> <span class="mf">0.963454117727</span> <span class="mf">1.32491478523</span>
<span class="mi">8</span> <span class="mf">0.89343812409</span> <span class="mf">0.582376366652</span> <span class="mf">1.52855871103</span>
<span class="mi">8</span> <span class="mf">0.492430694242</span> <span class="mf">1.0714599059</span> <span class="mf">0.497475290255</span>
<span class="mi">8</span> <span class="mf">1.32287047693</span> <span class="mf">1.24018718478</span> <span class="mf">1.48182623633</span>
<span class="mi">8</span> <span class="mf">1.08089682835</span> <span class="mf">0.710079629692</span> <span class="mf">1.69978937481</span>
<span class="mi">8</span> <span class="mf">0.566233625563</span> <span class="mf">1.66400610974</span> <span class="mf">1.25198558034</span>
<span class="mi">8</span> <span class="mf">0.188996462783</span> <span class="mf">0.885536929222</span> <span class="mf">1.46524041228</span>
<span class="mi">8</span> <span class="mf">0.92452552212</span> <span class="mf">1.23048649426</span> <span class="mf">1.03169295603</span>
<span class="mi">8</span> <span class="mf">0.617660274854</span> <span class="mf">0.817834258538</span> <span class="mf">1.08969459771</span>
<span class="mi">8</span> <span class="mf">1.33952662221</span> <span class="mf">0.537026114477</span> <span class="mf">0.97252276343</span>
<span class="mi">8</span> <span class="mf">1.21163067393</span> <span class="mf">1.07015274346</span> <span class="mf">0.705801289646</span>
<span class="mi">8</span> <span class="mf">0.708953559219</span> <span class="mf">1.40961251396</span> <span class="mf">1.10277104559</span>
<span class="mi">8</span> <span class="mf">1.06568992655</span> <span class="mf">0.706494854957</span> <span class="mf">0.400919507159</span>
<span class="mi">8</span> <span class="mf">1.12978751312</span> <span class="mf">0.876184290695</span> <span class="mf">0.910686033917</span>
<span class="mi">8</span> <span class="mf">1.55138340724</span> <span class="mf">1.51283019666</span> <span class="mf">1.84138306875</span>
<span class="mi">8</span> <span class="mf">0.943388281488</span> <span class="mf">0.379874928071</span> <span class="mf">0.842503892631</span>
<span class="mi">8</span> <span class="mf">1.35594709407</span> <span class="mf">0.919504451139</span> <span class="mf">1.62474444031</span>
<span class="mi">8</span> <span class="mf">0.948775175168</span> <span class="mf">0.840589733609</span> <span class="mf">1.20458492706</span>
<span class="mi">8</span> <span class="mf">0.622394898961</span> <span class="mf">1.20107174288</span> <span class="mf">1.02580848255</span>
<span class="mi">8</span> <span class="mf">0.784972836205</span> <span class="mf">0.848350032157</span> <span class="mf">1.42938403344</span>
<span class="mi">8</span> <span class="mf">1.08217014183</span> <span class="mf">0.360261737129</span> <span class="mf">1.27039222489</span>
<span class="mi">8</span> <span class="mf">1.16518735403</span> <span class="mf">1.41018464611</span> <span class="mf">0.848232999357</span>
<span class="mi">8</span> <span class="mf">0.851257319839</span> <span class="mf">0.708795315303</span> <span class="mf">0.771359374471</span>
<span class="mi">8</span> <span class="mf">0.682134261923</span> <span class="mf">0.819043512846</span> <span class="mf">1.64355321057</span>
<span class="mi">8</span> <span class="mf">1.15068908032</span> <span class="mf">0.962640642453</span> <span class="mf">1.15036303016</span>
<span class="mi">8</span> <span class="mf">0.595814321497</span> <span class="mf">0.971598517415</span> <span class="mf">0.797778153877</span>
<span class="mi">8</span> <span class="mf">1.22474054768</span> <span class="mf">0.674640862472</span> <span class="mf">1.14489794537</span>
<span class="mi">1</span> <span class="mf">1.04184933825</span> <span class="mf">0.980869495312</span> <span class="mf">1.46944707714</span>
<span class="mi">1</span> <span class="mf">0.966587770369</span> <span class="mf">1.07866017331</span> <span class="mf">1.46048801747</span>
<span class="mi">1</span> <span class="mf">1.00937303253</span> <span class="mf">1.3425173476</span> <span class="mf">1.52038587821</span>
<span class="mi">1</span> <span class="mf">0.996500440037</span> <span class="mf">1.36528094642</span> <span class="mf">1.63609315235</span>
<span class="mi">1</span> <span class="mf">1.19357995126</span> <span class="mf">0.452229885252</span> <span class="mf">1.3260631114</span>
<span class="mi">1</span> <span class="mf">1.2984623261</span> <span class="mf">0.518463849304</span> <span class="mf">1.38540804928</span>
<span class="mi">1</span> <span class="mf">0.69602291575</span> <span class="mf">1.63709626646</span> <span class="mf">1.29537860068</span>
<span class="mi">1</span> <span class="mf">0.773463595437</span> <span class="mf">1.60575229327</span> <span class="mf">1.39931286599</span>
<span class="mi">1</span> <span class="mf">1.20908819348</span> <span class="mf">1.22614197949</span> <span class="mf">1.02950817453</span>
<span class="mi">1</span> <span class="mf">1.16437641743</span> <span class="mf">1.12178147108</span> <span class="mf">1.09562891379</span>
<span class="mi">1</span> <span class="mf">0.947235893443</span> <span class="mf">1.26596960363</span> <span class="mf">1.33223919372</span>
<span class="mi">1</span> <span class="mf">0.828159800968</span> <span class="mf">1.25201502894</span> <span class="mf">1.3869174593</span>
<span class="mi">1</span> <span class="mf">0.780803151339</span> <span class="mf">0.587075533967</span> <span class="mf">0.881474714822</span>
<span class="mi">1</span> <span class="mf">0.68113961006</span> <span class="mf">0.5006251904</span> <span class="mf">0.86950588972</span>
<span class="mi">1</span> <span class="mf">1.3673395559</span> <span class="mf">0.378040991098</span> <span class="mf">1.51693726094</span>
<span class="mi">1</span> <span class="mf">1.33352156179</span> <span class="mf">0.485049588735</span> <span class="mf">1.59441102799</span>
<span class="mi">1</span> <span class="mf">1.47586949531</span> <span class="mf">0.39175532275</span> <span class="mf">1.222188928</span>
<span class="mi">1</span> <span class="mf">1.58466718004</span> <span class="mf">0.431308601022</span> <span class="mf">1.15432369766</span>
<span class="mi">1</span> <span class="mf">0.712842297668</span> <span class="mf">1.19142317977</span> <span class="mf">0.671666130725</span>
<span class="mi">1</span> <span class="mf">0.583473242392</span> <span class="mf">1.21072326778</span> <span class="mf">0.685453745388</span>
<span class="mi">1</span> <span class="mf">1.42818645703</span> <span class="mf">0.985092492299</span> <span class="mf">1.14459347392</span>
<span class="mi">1</span> <span class="mf">1.40604855634</span> <span class="mf">1.03039180178</span> <span class="mf">1.0221847815</span>
<span class="mi">1</span> <span class="mf">0.501959939749</span> <span class="mf">0.818277595369</span> <span class="mf">0.98203043022</span>
<span class="mi">1</span> <span class="mf">0.496883864198</span> <span class="mf">0.884192532918</span> <span class="mf">0.874850979928</span>
<span class="mi">1</span> <span class="mf">1.3629141421</span> <span class="mf">0.660376992858</span> <span class="mf">0.741408540094</span>
<span class="mi">1</span> <span class="mf">1.43287403107</span> <span class="mf">0.754663287412</span> <span class="mf">0.80945367769</span>
<span class="mi">1</span> <span class="mf">0.88731882341</span> <span class="mf">1.01235055682</span> <span class="mf">0.761407270758</span>
<span class="mi">1</span> <span class="mf">0.921746352774</span> <span class="mf">0.989740039942</span> <span class="mf">0.636936922452</span>
<span class="mi">1</span> <span class="mf">0.902074180009</span> <span class="mf">1.16786878448</span> <span class="mf">0.686409132451</span>
<span class="mi">1</span> <span class="mf">0.880754916562</span> <span class="mf">1.28857258911</span> <span class="mf">0.734293148969</span>
<span class="mi">1</span> <span class="mf">1.20818239515</span> <span class="mf">0.594553701384</span> <span class="mf">0.661167196967</span>
<span class="mi">1</span> <span class="mf">1.23049461801</span> <span class="mf">0.478967860407</span> <span class="mf">0.725150289409</span>
<span class="mi">1</span> <span class="mf">0.800044934502</span> <span class="mf">1.07074408489</span> <span class="mf">0.951595386386</span>
<span class="mi">1</span> <span class="mf">0.830195731645</span> <span class="mf">0.943031936499</span> <span class="mf">0.928683021359</span>
<span class="mi">1</span> <span class="mf">0.646418525539</span> <span class="mf">1.23949438107</span> <span class="mf">1.36054429137</span>
<span class="mi">1</span> <span class="mf">0.683390312426</span> <span class="mf">1.34626527435</span> <span class="mf">1.43572419863</span>
<span class="mi">1</span> <span class="mf">1.24986798903</span> <span class="mf">1.18033011204</span> <span class="mf">1.80907744643</span>
<span class="mi">1</span> <span class="mf">1.22760806282</span> <span class="mf">1.2866260197</span> <span class="mf">1.87128905324</span>
<span class="mi">1</span> <span class="mf">0.625272230308</span> <span class="mf">1.50671580408</span> <span class="mf">1.54202382967</span>
<span class="mi">1</span> <span class="mf">0.535658193142</span> <span class="mf">1.43206825644</span> <span class="mf">1.53148512338</span>
<span class="mi">1</span> <span class="mf">1.4713100396</span> <span class="mf">0.673917594692</span> <span class="mf">0.538588328877</span>
<span class="mi">1</span> <span class="mf">1.57402514978</span> <span class="mf">0.751981264597</span> <span class="mf">0.544835494026</span>
<span class="mi">1</span> <span class="mf">0.949492265511</span> <span class="mf">0.674646109061</span> <span class="mf">2.01927876316</span>
<span class="mi">1</span> <span class="mf">1.0533313306</span> <span class="mf">0.647151440273</span> <span class="mf">2.08902565752</span>
<span class="mi">1</span> <span class="mf">0.863003249501</span> <span class="mf">0.521055664624</span> <span class="mf">1.28386834445</span>
<span class="mi">1</span> <span class="mf">0.915682564398</span> <span class="mf">0.527658159293</span> <span class="mf">1.16331449074</span>
<span class="mi">1</span> <span class="mf">1.53407033815</span> <span class="mf">1.26134955827</span> <span class="mf">0.900975781065</span>
<span class="mi">1</span> <span class="mf">1.42385751278</span> <span class="mf">1.25535329858</span> <span class="mf">0.838775090546</span>
<span class="mi">1</span> <span class="mf">1.83110787665</span> <span class="mf">1.110282385</span> <span class="mf">1.26734920286</span>
<span class="mi">1</span> <span class="mf">1.82474283248</span> <span class="mf">1.00062798294</span> <span class="mf">1.19666672308</span>
<span class="mi">1</span> <span class="mf">1.82245294994</span> <span class="mf">0.769117895948</span> <span class="mf">0.891854923332</span>
<span class="mi">1</span> <span class="mf">1.76170404157</span> <span class="mf">0.803360186846</span> <span class="mf">1.00857690485</span>
<span class="mi">1</span> <span class="mf">1.40859916055</span> <span class="mf">0.85375351183</span> <span class="mf">1.29727025014</span>
<span class="mi">1</span> <span class="mf">1.33183749111</span> <span class="mf">0.802479098264</span> <span class="mf">1.21061545882</span>
<span class="mi">1</span> <span class="mf">0.446815997021</span> <span class="mf">1.21367328978</span> <span class="mf">1.18704210811</span>
<span class="mi">1</span> <span class="mf">0.358139576211</span> <span class="mf">1.2353378973</span> <span class="mf">1.2831327218</span>
<span class="mi">1</span> <span class="mf">1.66086932607</span> <span class="mf">0.922097112683</span> <span class="mf">1.3729647463</span>
<span class="mi">1</span> <span class="mf">1.67285642961</span> <span class="mf">1.01279677081</span> <span class="mf">1.29008411468</span>
<span class="mi">1</span> <span class="mf">0.957590545984</span> <span class="mf">0.632685153844</span> <span class="mf">1.5060956064</span>
<span class="mi">1</span> <span class="mf">0.933899400873</span> <span class="mf">0.523855397218</span> <span class="mf">1.57795696104</span>
<span class="mi">1</span> <span class="mf">0.551201722912</span> <span class="mf">1.10626459737</span> <span class="mf">0.546421995058</span>
<span class="mi">1</span> <span class="mf">0.537420031818</span> <span class="mf">1.03579316589</span> <span class="mf">0.432327962631</span>
<span class="mi">1</span> <span class="mf">1.25434925363</span> <span class="mf">1.20460235927</span> <span class="mf">1.50925904614</span>
<span class="mi">1</span> <span class="mf">1.3737658667</span> <span class="mf">1.17283730495</span> <span class="mf">1.48596918052</span>
<span class="mi">1</span> <span class="mf">1.0930285516</span> <span class="mf">0.750098754358</span> <span class="mf">1.77176970856</span>
<span class="mi">1</span> <span class="mf">1.07449065769</span> <span class="mf">0.765123464103</span> <span class="mf">1.64081863724</span>
<span class="mi">1</span> <span class="mf">0.546249449954</span> <span class="mf">1.66335714044</span> <span class="mf">1.3301193176</span>
<span class="mi">1</span> <span class="mf">0.539837355719</span> <span class="mf">1.59276799919</span> <span class="mf">1.21536616119</span>
<span class="mi">1</span> <span class="mf">0.251858392851</span> <span class="mf">0.879943302982</span> <span class="mf">1.52049774904</span>
<span class="mi">1</span> <span class="mf">0.232733811732</span> <span class="mf">0.878230376062</span> <span class="mf">1.3938625055</span>
<span class="mi">1</span> <span class="mf">1.00160816437</span> <span class="mf">1.20912948922</span> <span class="mf">1.04366550452</span>
<span class="mi">1</span> <span class="mf">0.879809684189</span> <span class="mf">1.16527443049</span> <span class="mf">1.06027476898</span>
<span class="mi">1</span> <span class="mf">0.603268794638</span> <span class="mf">0.750526859154</span> <span class="mf">1.13895787496</span>
<span class="mi">1</span> <span class="mf">0.585660731815</span> <span class="mf">0.876426733913</span> <span class="mf">1.13619165285</span>
<span class="mi">1</span> <span class="mf">1.37529253969</span> <span class="mf">0.488983600176</span> <span class="mf">1.02619588397</span>
<span class="mi">1</span> <span class="mf">1.39717259588</span> <span class="mf">0.536500440037</span> <span class="mf">0.915897251464</span>
<span class="mi">1</span> <span class="mf">1.1347961446</span> <span class="mf">1.04030303287</span> <span class="mf">0.712572436787</span>
<span class="mi">1</span> <span class="mf">1.2586348712</span> <span class="mf">1.00216734929</span> <span class="mf">0.714364908777</span>
<span class="mi">1</span> <span class="mf">0.737165741462</span> <span class="mf">1.46138696138</span> <span class="mf">1.0475441729</span>
<span class="mi">1</span> <span class="mf">0.76957561859</span> <span class="mf">1.40887164472</span> <span class="mf">1.16059464171</span>
<span class="mi">1</span> <span class="mf">1.1214859696</span> <span class="mf">0.641684916901</span> <span class="mf">0.389652286498</span>
<span class="mi">1</span> <span class="mf">1.11558770267</span> <span class="mf">0.759554293741</span> <span class="mf">0.441533019666</span>
<span class="mi">1</span> <span class="mf">1.20594083201</span> <span class="mf">0.843863859459</span> <span class="mf">0.920729868328</span>
<span class="mi">1</span> <span class="mf">1.12773880445</span> <span class="mf">0.920750008462</span> <span class="mf">0.980929577226</span>
<span class="mi">1</span> <span class="mf">1.54368022882</span> <span class="mf">1.42857944352</span> <span class="mf">1.82970407542</span>
<span class="mi">1</span> <span class="mf">1.52811452798</span> <span class="mf">1.5493060962</span> <span class="mf">1.77275572894</span>
<span class="mi">1</span> <span class="mf">0.933341569915</span> <span class="mf">0.323901262566</span> <span class="mf">0.902686761669</span>
<span class="mi">1</span> <span class="mf">0.880308702569</span> <span class="mf">0.433772467251</span> <span class="mf">0.848669820262</span>
<span class="mi">1</span> <span class="mf">1.42239016011</span> <span class="mf">0.958958890431</span> <span class="mf">1.59115518058</span>
<span class="mi">1</span> <span class="mf">1.39053955252</span> <span class="mf">0.845954625461</span> <span class="mf">1.64973030836</span>
<span class="mi">1</span> <span class="mf">0.904962681515</span> <span class="mf">0.791378668382</span> <span class="mf">1.15554928409</span>
<span class="mi">1</span> <span class="mf">0.984347053448</span> <span class="mf">0.791743729479</span> <span class="mf">1.2649901838</span>
<span class="mi">1</span> <span class="mf">0.65924550655</span> <span class="mf">1.26477194259</span> <span class="mf">1.06843330061</span>
<span class="mi">1</span> <span class="mf">0.567882070203</span> <span class="mf">1.15486240395</span> <span class="mf">1.0701736452</span>
<span class="mi">1</span> <span class="mf">0.863088210405</span> <span class="mf">0.879352892394</span> <span class="mf">1.41566301662</span>
<span class="mi">1</span> <span class="mf">0.793631994043</span> <span class="mf">0.772252987171</span> <span class="mf">1.38942947568</span>
<span class="mi">1</span> <span class="mf">1.1214436584</span> <span class="mf">0.328405375216</span> <span class="mf">1.20715423281</span>
<span class="mi">1</span> <span class="mf">1.01978683614</span> <span class="mf">0.413442016721</span> <span class="mf">1.25119926886</span>
<span class="mi">1</span> <span class="mf">1.0790327658</span> <span class="mf">1.41247715195</span> <span class="mf">0.840384608875</span>
<span class="mi">1</span> <span class="mf">1.19636343635</span> <span class="mf">1.47734378702</span> <span class="mf">0.889675049927</span>
<span class="mi">1</span> <span class="mf">0.928021527942</span> <span class="mf">0.707212114545</span> <span class="mf">0.729177300883</span>
<span class="mi">1</span> <span class="mf">0.798175963849</span> <span class="mf">0.728686406255</span> <span class="mf">0.710141488678</span>
<span class="mi">1</span> <span class="mf">0.727429678773</span> <span class="mf">0.844713976238</span> <span class="mf">1.57712486884</span>
<span class="mi">1</span> <span class="mf">0.662433148292</span> <span class="mf">0.878843634702</span> <span class="mf">1.6949460109</span>
<span class="mi">1</span> <span class="mf">1.09760188539</span> <span class="mf">0.914122804048</span> <span class="mf">1.18704253123</span>
<span class="mi">1</span> <span class="mf">1.22259553871</span> <span class="mf">0.945083776191</span> <span class="mf">1.17783011204</span>
<span class="mi">1</span> <span class="mf">0.663454963951</span> <span class="mf">0.989731239211</span> <span class="mf">0.839021511018</span>
<span class="mi">1</span> <span class="mf">0.599193209897</span> <span class="mf">1.02499153776</span> <span class="mf">0.734202010629</span>
<span class="mi">1</span> <span class="mf">1.22917552381</span> <span class="mf">0.615682902887</span> <span class="mf">1.20064211488</span>
<span class="mi">1</span> <span class="mf">1.25094929425</span> <span class="mf">0.630362776292</span> <span class="mf">1.07951680601</span>
<span class="n">BASISSET</span>
<span class="n">POB</span><span class="o">-</span><span class="n">TZVP</span>
<span class="n">EXCHPERM</span>
<span class="n">DFT</span>
<span class="n">LC</span><span class="o">-</span><span class="n">wBLYP</span>
<span class="n">CHUNKS</span>
<span class="mi">200</span>
<span class="kr">END</span>
<span class="n">GUESSP</span>
<span class="n">SHRINK</span>
<span class="mi">1</span> <span class="mi">1</span>
<span class="n">FMIXING</span>
<span class="mi">30</span>
<span class="n">LEVSHIFT</span>
<span class="mi">6</span> <span class="mi">1</span>
<span class="kr">END</span>
<span class="kr">END</span>
</code></pre></div>
<p>And I also post the run.sh file for killdevil here.</p>
<table class="highlighttable"><tr><td class="linenos"><div class="linenodiv"><pre><span class="normal">1</span>
<span class="normal">2</span>
<span class="normal">3</span>
<span class="normal">4</span>
<span class="normal">5</span>
<span class="normal">6</span>
<span class="normal">7</span>
<span class="normal">8</span>
<span class="normal">9</span></pre></div></td><td class="code"><div class="highlight"><pre><span></span><code><span class="ch">#!/bin/bash -l</span>
<span class="c1">#BSUB -n "60"</span>
<span class="c1">#BSUB -e err.%J </span>
<span class="c1">#BSUB -o out.%J</span>
<span class="c1">#BSUB -q week</span>
<span class="nv">CRYSTAL</span><span class="o">=</span>/nas02/home/y/i/yiy/software/crystal/CRYSTAL14_amd64/bin/Linux-ifort_amd64/v1.0.3/Pcrystal
<span class="c1">#/usr/mpi/intel/mvapich2-1.7/bin/mpiexec -n 10 $CRYSTAL > cubo.out1 &> cubo.out2</span>
mpirun <span class="nv">$CRYSTAL</span> > H2O55.out1 <span class="p">&</span>> H2O55.out2
</code></pre></div>
</td></tr></table>
<p>A script to transfer xyz file to crystal structure file.</p>
<div class="highlight"><pre><span></span><code><span class="n">species_dict</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="err">{</span><span class="s1">'O'</span><span class="err">:</span><span class="mi">8</span><span class="p">,</span><span class="w"> </span><span class="s1">'H'</span><span class="err">:</span><span class="mi">1</span><span class="p">,</span><span class="w"> </span><span class="s1">'Na'</span><span class="err">:</span><span class="mi">17</span><span class="p">,</span><span class="w"> </span><span class="s1">'Cl'</span><span class="err">:</span><span class="mi">11</span><span class="err">}</span><span class="w"></span>
<span class="n">#read</span><span class="w"> </span><span class="n">box</span><span class="w"> </span><span class="k">size</span><span class="w"></span>
<span class="n">file_box</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="k">file</span><span class="p">(</span><span class="ss">"box"</span><span class="p">)</span><span class="w"></span>
<span class="n">line</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="n">file_box</span><span class="p">.</span><span class="n">readline</span><span class="p">()</span><span class="w"></span>
<span class="n">words</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="n">line</span><span class="p">.</span><span class="n">split</span><span class="p">()</span><span class="w"></span>
<span class="n">cell_a</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="nc">float</span><span class="p">(</span><span class="n">words</span><span class="o">[</span><span class="n">0</span><span class="o">]</span><span class="p">)</span><span class="w"></span>
<span class="n">cell_b</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="nc">float</span><span class="p">(</span><span class="n">words</span><span class="o">[</span><span class="n">1</span><span class="o">]</span><span class="p">)</span><span class="w"></span>
<span class="n">cell_c</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="nc">float</span><span class="p">(</span><span class="n">words</span><span class="o">[</span><span class="n">2</span><span class="o">]</span><span class="p">)</span><span class="w"></span>
<span class="n">file_box</span><span class="p">.</span><span class="k">close</span><span class="p">()</span><span class="w"></span>
<span class="n">#read</span><span class="w"> </span><span class="n">coordinate</span><span class="w"></span>
<span class="n">file_coordinate</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="k">file</span><span class="p">(</span><span class="ss">"NaCl_NVT_34000.xyz"</span><span class="p">)</span><span class="w"></span>
<span class="n">line</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="n">file_coordinate</span><span class="p">.</span><span class="n">readline</span><span class="p">()</span><span class="w"></span>
<span class="n">words</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="n">line</span><span class="p">.</span><span class="n">split</span><span class="p">()</span><span class="w"></span>
<span class="n">natoms</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="nc">int</span><span class="p">(</span><span class="n">words</span><span class="o">[</span><span class="n">0</span><span class="o">]</span><span class="p">)</span><span class="w"></span>
<span class="n">file_coordinate</span><span class="p">.</span><span class="n">readline</span><span class="p">()</span><span class="w"></span>
<span class="k">for</span><span class="w"> </span><span class="n">i</span><span class="w"> </span><span class="ow">in</span><span class="w"> </span><span class="k">range</span><span class="p">(</span><span class="n">natoms</span><span class="p">)</span><span class="err">:</span><span class="w"></span>
<span class="w"> </span><span class="n">line</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="n">file_coordinate</span><span class="p">.</span><span class="n">readline</span><span class="p">()</span><span class="w"></span>
<span class="w"> </span><span class="n">words</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="n">line</span><span class="p">.</span><span class="n">split</span><span class="p">()</span><span class="w"></span>
<span class="w"> </span><span class="n">species</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="n">words</span><span class="o">[</span><span class="n">0</span><span class="o">]</span><span class="w"></span>
<span class="w"> </span><span class="n">x</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="nc">float</span><span class="p">(</span><span class="n">words</span><span class="o">[</span><span class="n">1</span><span class="o">]</span><span class="p">)</span><span class="w"></span>
<span class="w"> </span><span class="n">y</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="nc">float</span><span class="p">(</span><span class="n">words</span><span class="o">[</span><span class="n">2</span><span class="o">]</span><span class="p">)</span><span class="w"></span>
<span class="w"> </span><span class="n">z</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="nc">float</span><span class="p">(</span><span class="n">words</span><span class="o">[</span><span class="n">3</span><span class="o">]</span><span class="p">)</span><span class="w"></span>
<span class="w"> </span><span class="k">print</span><span class="w"> </span><span class="n">species_dict</span><span class="o">[</span><span class="n">species</span><span class="o">]</span><span class="p">,</span><span class="w"> </span><span class="n">x</span><span class="o">/</span><span class="n">cell_a</span><span class="p">,</span><span class="w"> </span><span class="n">y</span><span class="o">/</span><span class="n">cell_b</span><span class="p">,</span><span class="w"> </span><span class="n">z</span><span class="o">/</span><span class="n">cell_c</span><span class="w"></span>
</code></pre></div>
<p>box file is like this.</p>
<div class="highlight"><pre><span></span><code><span class="mf">12.4934</span> <span class="mf">12.4934</span> <span class="mf">12.4934</span>
</code></pre></div>
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