<div dir="ltr">Hello Matt,<div><br></div><div>No for Ge nothing works. I am getting negative bandgap while using OT. Seems that there is LUMO occupied with lower energy than HOMO (see below). The output below is for OT with cut-off radius 2A. Everything works fine for Silicon system as it not metallic in DFT but not for Ge. </div><div><br></div><div>Regards,</div><div>Anurag</div><div><br></div><div><div>Eigenvalues of the occupied subspace spin 1</div><div> ---------------------------------------------</div><div> -0.38904326 -0.36991707 -0.36991129 -0.36991002</div><div> -0.36987946 -0.36987359 -0.36987230 -0.35192020</div><div> -0.35191394 -0.35191282 -0.35190341 -0.35188154</div><div> -0.35187832 -0.35187425 -0.35187289 -0.35184073</div><div> -0.35184049 -0.35183975 -0.35182395 -0.33606696</div><div> -0.33605317 -0.33603146 -0.33601764 -0.33597859</div><div> -0.33596591 -0.33594021 -0.33592750 -0.31404534</div><div> -0.31402243 -0.31401739 -0.31399277 -0.31396971</div><div> -0.31396463 -0.30034720 -0.30033873 -0.30032801</div><div> -0.30032380 -0.30032220 -0.30030935 -0.30030754</div><div> -0.30030115 -0.30029936 -0.30029898 -0.30028013</div><div> -0.30027135 -0.30025229 -0.30024968 -0.30023125</div><div> -0.30022913 -0.30022503 -0.30022413 -0.30022203</div><div> -0.30020922 -0.30020589 -0.30020308 -0.30015950</div><div> -0.30015092 -0.29527105 -0.29525769 -0.29525203</div><div> -0.29524575 -0.29522908 -0.29522205 -0.29520700</div><div> -0.29520543 -0.29520244 -0.29519790 -0.29518562</div><div> -0.29517388 -0.29512389 -0.29511572 -0.29508572</div><div> -0.29508203 -0.29507157 -0.29506402 -0.29503878</div><div> -0.29503759 -0.29502005 -0.29501841 -0.29500150</div><div> -0.29499842 -0.26520096 -0.26519495 -0.26509805</div><div> -0.26509609 -0.26507346 -0.26506238 -0.26504905</div><div> -0.26503357 -0.26501536 -0.26500900 -0.26493617</div><div> -0.26493018 -0.22635554 -0.22616217 -0.22613550</div><div> -0.22611428 -0.22607402 -0.22598670 -0.22393123</div><div> -0.22392866 -0.22391298 -0.22391029 -0.22383036</div><div> -0.22382752 -0.22382036 -0.22381601 -0.22376135</div><div> -0.22375465 -0.22374176 -0.22371597 -0.22369931</div><div> -0.22367656 -0.22366784 -0.22365214 -0.22364078</div><div> -0.22362838 -0.22361835 -0.22360634 -0.22359042</div><div> -0.22358656 -0.22356564 -0.22356271 -0.18199466</div><div> -0.18199458 -0.18182915 -0.18182865 -0.18181462</div><div> -0.18181234 -0.18180202 -0.18179973 -0.18177274</div><div> -0.18177222 -0.18167855 -0.18167845 -0.16042666</div><div> -0.16041305 -0.16040740 -0.16038766 -0.16037721</div><div> -0.16037357 -0.16036821 -0.16036011 -0.16034113</div><div> -0.16032074 -0.16031893 -0.16030644 -0.16021116</div><div> -0.16020559 -0.16017546 -0.16017465 -0.16016727</div><div> -0.16015491 -0.16014923 -0.16013019 -0.16012841</div><div> -0.16011457 -0.16009449 -0.16008484 -0.13777747</div><div> -0.13777668 -0.13776308 -0.13776230 -0.13770257</div><div> -0.13769877 -0.13769495 -0.13768745 -0.13766920</div><div> -0.13766166 -0.13766110 -0.13765778 -0.13765118</div><div> -0.13764777 -0.13764383 -0.13763626 -0.13761829</div><div> -0.13761076 -0.13760904 -0.13760533 -0.13752901</div><div> -0.13752824 -0.13751817 -0.13751737 -0.11487949</div><div> -0.11484426 -0.11479674 -0.11477838 -0.11476143</div><div> -0.11474305 -0.10556093 -0.10555441 -0.10551567</div><div> -0.10550916 -0.10541627 -0.10540965 -0.10537093</div><div> -0.10536431 -0.05210426 -0.05210410 -0.05204644</div><div> -0.05204567 -0.05202433 -0.05201892 -0.05201778</div><div> -0.05201237 -0.05200061 -0.05199983 -0.05188916</div><div> -0.05188899 -0.02967109 -0.02966568 -0.02965132</div><div> -0.02964897 -0.02963902 -0.02963873 -0.02963672</div><div> -0.02963650 -0.02963131 -0.02963020 -0.02962390</div><div> -0.02962024 -0.00232771 -0.00232596 -0.00232495</div><div> -0.00232185 -0.00231674 -0.00231419 -0.00231243</div><div> -0.00231110 -0.00230806 -0.00230795 -0.00229760</div><div> -0.00229360 -0.00228074 -0.00227800 -0.00226733</div><div> -0.00226484 -0.00225307 -0.00224863 -0.00224678</div><div> -0.00224180 -0.00223726 -0.00223553 -0.00223403</div><div> -0.00223274 -0.00076864 -0.00076540 -0.00076284</div><div> -0.00075293 -0.00074276 -0.00073305 -0.00071778</div><div> -0.00071557 -0.00071209 -0.00071015 -0.00070044</div><div> -0.00069888 -0.00069448 -0.00069364 -0.00068055</div><div> -0.00067837 -0.00066368 -0.00065961 -0.00065010</div><div> -0.00064754 -0.00064693 -0.00063963 -0.00063603</div><div> -0.00062883 0.00944432 0.00946087 0.00955828</div><div> 0.00957487 0.00958351 0.00960011 0.02028108</div><div> 0.02028297 0.02029809 0.02030516 0.02031435</div><div> 0.02032375 0.02034481 0.02036041 0.02036615</div><div> 0.02037076 0.02037169 0.02037336 0.02038123</div><div> 0.02038330 0.02038991 0.02039783 0.02040197</div><div> 0.02040755 0.02043541 0.02043652 0.02044574</div><div> 0.02044654 0.02046226 0.02046396 0.02167368</div><div> 0.02167951 0.02169450 0.02172365 0.02173589</div><div> 0.02190645 0.03986915 0.03988247 0.03988601</div><div> 0.03990369 0.03994573 0.03995078 0.03996767</div><div> 0.03998122 0.03998994 0.04000240 0.04011257</div><div> 0.04015633 0.04373894 0.04374126 0.04380441</div><div> 0.04380682 0.04387199 0.04388281 0.04388633</div><div> 0.04389597 0.04389723 0.04390458 0.04391402</div><div> 0.04392271 0.04663970 0.04664194 0.04665001</div><div> 0.04665324 0.04667907 0.04667961 0.04667983</div><div> 0.04668187 0.04673222 0.04673250 0.04674540</div><div> 0.04674954 0.04675098 0.04675300 0.04676505</div><div> 0.04676688 0.04676995 0.04677174 0.04678078</div><div> 0.04678243 0.04678545 0.04678823 0.04683917</div><div> 0.04684031 0.05090913 0.05092646 0.05092776</div><div> 0.05092918 0.05093785 0.05094504 0.05096644</div><div> 0.05097507 0.05098690 0.05098901 0.05114166</div><div> 0.05114372 0.06399965 0.06400359 0.06402316</div><div> 0.06403006 0.06403370 0.06403975 0.06406489</div><div> 0.06406949 0.06407563 0.06409328 0.06410189</div><div> 0.06410888 0.06411178 0.06411477 0.06412338</div><div> 0.06412816 0.06414298 0.06414697 0.06415980</div><div> 0.06416065 0.06425485 0.06425716 0.06429955</div><div> 0.06430092 0.09044402 0.09045028 0.09045600</div><div> 0.09046500 0.09057315 0.09060907 0.09062111</div><div> 0.09063022 0.09064946 0.09066424 0.09070778</div><div> 0.09076466 0.09425192 0.09425659 0.09426993</div><div> 0.09427668 0.09435142 0.09435750 0.09438006</div><div> 0.09438676 0.09441405 0.09442547 0.09447206</div><div> 0.09447875 0.09453392 0.09453456 0.09458749</div><div> 0.09458783 0.11185483 0.11186580 0.11187845</div><div> 0.11188344 0.11188625 0.11189437 0.11191866</div><div> 0.11192643 0.11197600 0.11197910 0.11207751</div><div> 0.11208059 0.13743952 0.13769265 0.14078710</div><div> Fermi Energy [eV] : 3.831012</div><div> </div><div> Lowest Eigenvalues of the unoccupied subspace spin 1</div><div> -----------------------------------------------------</div><div> Reached convergence in 85 iterations </div><div> 0.13777309 0.16464214 0.16473638</div><div> </div><div> HOMO - LUMO gap [eV] : -0.082015</div><br>On Sunday, 11 February 2018 21:17:52 UTC+1, Matt W wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">What happened for Ge with OT and purification? Does that work correctly?<br><br>On Sunday, February 11, 2018 at 11:48:39 AM UTC, anurag vohra wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>Any pointers please? Why I am getting underestimation of bandgap in case of Ge using PBE0? I tried the same for Silicon (both with and without OT using ADDED MOS). I get correct results and right opening of bandgap around 1.2eV for 2A cut-off radius. </div><div><br></div><div>Regards,</div><div>Anurag<br><br>On Monday, 29 January 2018 11:56:00 UTC+1, anurag vohra wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Matt,<div><br></div><div>Thanks for your reply. I tried to run these simulations for 512 Ge atoms with DFT section below (no errors in output files at-least) but there are some issues with value of band gap I get:</div><div><br></div><div>According to output HOMO value is 0.14948205 a.u. (4.0676 eV), LUMO value is 0.16622340 a.u. (4.5231 eV) and Fermi energy is 3.882363 eV. Now two questions over here: </div><div><br></div><div>a) How Fermi level is below the HOMO level? It should be either at the same level as HOMO as known for CP2K or in between the band gap (between HOMO and LUMO)?</div><div><br></div><div>b) Value of band gap is only 0.45 eV, whereas it is expected to overestimate the band gap ~1.2eV for Hartree-Fock exchange of 0.25. I am still trying to play with cut-off radius, maybe that will fix issue but is there anything else which could be wrong?</div><div><br></div><div>Both input and outputs are given below.</div><div><br></div><div>Regards,</div><div>Anurag </div><div><br></div><div><i>Input:</i></div><div><br></div><div> &AUXILIARY_DENSITY_MATRIX_<wbr>METHOD</div><div> ADMM_PURIFICATION_METHOD NONE</div><div> METHOD BASIS_PROJECTION</div><div> &END AUXILIARY_DENSITY_MATRIX_<wbr>METHOD</div><div> &SCF</div><div> ADDED_MOS 20</div><div> MAX_SCF 200</div><div> EPS_SCF 1e-06</div><div> SCF_GUESS RESTART</div><div> &DIAGONALIZATION T</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &MIXING T</div><div> NBUFFER 4</div><div> BETA 1.25</div><div> ALPHA 0.2</div><div> METHOD BROYDEN_MIXING</div><div> &END MIXING</div><div> &PRINT</div><div> &RESTART ON</div><div> &END RESTART</div><div> &END PRINT</div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 300</div><div> &END SMEAR</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL NO_SHORTCUT</div><div> &PBE .TRUE.</div><div> SCALE_X 0.75</div><div> SCALE_C 1.0</div><div> &END PBE</div><div> &END XC_FUNCTIONAL</div><div> &HF</div><div> FRACTION 0.25</div><div> &INTERACTION_POTENTIAL</div><div> T_C_G_DATA /pseudos/CP2K/t_c_g.dat</div><div> POTENTIAL_TYPE TRUNCATED</div><div> CUTOFF_RADIUS 5.0</div><div> &END INTERACTION_POTENTIAL</div><div> &SCREENING</div><div> EPS_SCHWARZ 1e-06</div><div> EPS_SCHWARZ_FORCES 1e-05</div><div> SCREEN_ON_INITIAL_P .TRUE.</div><div> &END SCREENING</div><div> &MEMORY</div><div> EPS_STORAGE_SCALING 0.1</div><div> MAX_MEMORY 1280</div><div> MAX_DISK_SPACE 2560</div><div> &END MEMORY</div><div> &END HF</div><div> &END XC</div><div> &MGRID</div><div> CUTOFF 250</div><div> NGRIDS 4</div><div> REL_CUTOFF 60</div><div> &END MGRID</div><div> &QS</div><div> EPS_PGF_ORB 1e-32</div><div> EPS_DEFAULT 1e-10</div><div> EXTRAPOLATION ASPC</div><div> EXTRAPOLATION_ORDER 3</div><div> &END QS <br></div><div><br></div><div><i>Output:</i></div><div><i><br></i></div><div><i><div> Eigenvalues of the occupied subspace spin 1</div><div> -----------------------------<wbr>----------------</div><div> -0.36866786 -0.35966684 -0.35966682 -0.35966667</div><div> -0.35965497 -0.35965496 -0.35965493 -0.35085311</div><div> -0.35085308 -0.35085293 -0.35084203 -0.35084201</div><div> -0.35084199 -0.35084094 -0.35084091 -0.35084087</div><div> -0.35082991 -0.35082990 -0.35082981 -0.34233849</div><div> -0.34232863 -0.34232862 -0.34232284 -0.34231639</div><div> -0.34231470 -0.34231469 -0.34230397 -0.33260802</div><div> -0.33260767 -0.33260765 -0.33258344 -0.33258315</div><div> -0.33258297 -0.32446838 -0.32446831 -0.32446824</div><div> -0.32446817 -0.32446800 -0.32446798 -0.32445754</div><div> -0.32445749 -0.32445740 -0.32445732 -0.32445726</div><div> -0.32445718 -0.32444422 -0.32444412 -0.32444403</div><div> -0.32444393 -0.32444388 -0.32444376 -0.32443333</div><div> -0.32443332 -0.32443326 -0.32443311 -0.32443305</div><div> -0.32443299 -0.31715259 -0.31715254 -0.31715250</div><div> -0.31714386 -0.31714380 -0.31714378 -0.31714111</div><div> -0.31714099 -0.31714098 -0.31713109 -0.31713102</div><div> -0.31713101 -0.31712563 -0.31712558 -0.31712547</div><div> -0.31711948 -0.31711942 -0.31711941 -0.31711436</div><div> -0.31711430 -0.31711427 -0.31710701 -0.31710696</div><div> -0.31710688 -0.30070423 -0.30070420 -0.30070385</div><div> -0.30068189 -0.30068184 -0.30068150 -0.30067793</div><div> -0.30067792 -0.30067756 -0.30065361 -0.30065353</div><div> -0.30065319 -0.29721108 -0.29721042 -0.29721034</div><div> -0.29720261 -0.29720238 -0.29720224 -0.29719891</div><div> -0.29719881 -0.29719824 -0.29717683 -0.29717675</div><div> -0.29717662 -0.29717344 -0.29717340 -0.29717323</div><div> -0.29716280 -0.29716276 -0.29716261 -0.29715518</div><div> -0.29715492 -0.29715480 -0.29714478 -0.29714477</div><div> -0.29714459 -0.29316480 -0.29314705 -0.29314705</div><div> -0.29311726 -0.28754784 -0.28754735 -0.28754722</div><div> -0.28749841 -0.28749798 -0.28749794 -0.28116952</div><div> -0.28116939 -0.28116934 -0.28116899 -0.28116873</div><div> -0.28116871 -0.28115553 -0.28115544 -0.28115542</div><div> -0.28115514 -0.28115488 -0.28115488 -0.28112047</div><div> -0.28112038 -0.28112038 -0.28112036 -0.28112006</div><div> -0.28112002 -0.28110525 -0.28110524 -0.28110517</div><div> -0.28110512 -0.28110487 -0.28110483 -0.27781135</div><div> -0.27781133 -0.27780881 -0.27780103 -0.27780101</div><div> -0.27780040 -0.27780036 -0.27779583 -0.27779323</div><div> -0.27778528 -0.27776741 -0.27776740 -0.27775872</div><div> -0.27775327 -0.27775319 -0.27774543 -0.27773999</div><div> -0.27773992 -0.27773723 -0.27773716 -0.27773412</div><div> -0.27772811 -0.27772803 -0.27771704 -0.27394144</div><div> -0.27394142 -0.27394098 -0.27394098 -0.27394090</div><div> -0.27394089 -0.27392412 -0.27392410 -0.27392365</div><div> -0.27392364 -0.27392361 -0.27392354 -0.27389184</div><div> -0.27389178 -0.27389138 -0.27389134 -0.27389133</div><div> -0.27389122 -0.27387784 -0.27387781 -0.27387740</div><div> -0.27387738 -0.27387732 -0.27387732 -0.26421341</div><div> -0.26421329 -0.26421278 -0.26421276 -0.26421257</div><div> -0.26421252 -0.26419499 -0.26419499 -0.26419437</div><div> -0.26419428 -0.26419425 -0.26419402 -0.26416940</div><div> -0.26416933 -0.26416876 -0.26416867 -0.26416866</div><div> -0.26416838 -0.26415102 -0.26415097 -0.26415047</div><div> -0.26415034 -0.26415028 -0.26415023 -0.24317487</div><div> -0.24317478 -0.24317443 -0.24314999 -0.24314999</div><div> -0.24314978 -0.24313666 -0.24313662 -0.24313641</div><div> -0.24311188 -0.24311186 -0.24311167 -0.22521827</div><div> -0.22521170 -0.22521145 -0.22518784 -0.22518759</div><div> -0.22518116 -0.22330518 -0.22330517 -0.22330481</div><div> -0.22330460 -0.22330452 -0.22330419 -0.22329676</div><div> -0.22329674 -0.22329663 -0.22329623 -0.22329623</div><div> -0.22329619 -0.22328704 -0.22328703 -0.22328663</div><div> -0.22328650 -0.22328648 -0.22328611 -0.22326079</div><div> -0.22326072 -0.22326045 -0.22326043 -0.22326040</div><div> -0.22326023 -0.22127574 -0.22127572 -0.22127485</div><div> -0.22127483 -0.22127482 -0.22127481 -0.22125059</div><div> -0.22125058 -0.22124974 -0.22124967 -0.22124962</div><div> -0.22124959 -0.20211131 -0.20211128 -0.20211120</div><div> -0.20211070 -0.20211045 -0.20211036 -0.20209328</div><div> -0.20209323 -0.20209305 -0.20209261 -0.20209254</div><div> -0.20209251 -0.17749525 -0.17749523 -0.17749487</div><div> -0.17749486 -0.17749439 -0.17749435 -0.17749199</div><div> -0.17749198 -0.17749157 -0.17749154 -0.17749111</div><div> -0.17749105 -0.17747031 -0.17747017 -0.17746979</div><div> -0.17746979 -0.17746934 -0.17746933 -0.17746710</div><div> -0.17746683 -0.17746654 -0.17746647 -0.17746604</div><div> -0.17746595 -0.17663451 -0.17663447 -0.17663406</div><div> -0.17663405 -0.17663402 -0.17663402 -0.17661687</div><div> -0.17661687 -0.17661643 -0.17661643 -0.17661641</div><div> -0.17661635 -0.17659185 -0.17659182 -0.17659138</div><div> -0.17659136 -0.17659134 -0.17659131 -0.17658071</div><div> -0.17658066 -0.17658026 -0.17658020 -0.17658020</div><div> -0.17658018 -0.17498986 -0.17495580 -0.17495580</div><div> -0.17494972 -0.16629982 -0.16629090 -0.16629079</div><div> -0.16627983 -0.16627976 -0.16627618 -0.16626730</div><div> -0.16626584 -0.16626566 -0.16626559 -0.16626344</div><div> -0.16626339 -0.16624608 -0.16624605 -0.16623505</div><div> -0.16622735 -0.16622666 -0.16622660 -0.16622413</div><div> -0.16621929 -0.16621924 -0.16621413 -0.16621405</div><div> -0.16620999 -0.15643864 -0.15643861 -0.15643822</div><div> -0.15641993 -0.15641990 -0.15641952 -0.15640974</div><div> -0.15640971 -0.15640933 -0.15640687 -0.15640682</div><div> -0.15640644 -0.15639916 -0.15639905 -0.15639865</div><div> -0.15637050 -0.15637036 -0.15637000 -0.15636754</div><div> -0.15636742 -0.15636705 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-0.01178402</div><div> -0.01178392 -0.01166349 -0.01166349 -0.01166217</div><div> -0.01165912 -0.01165910 -0.01165828 -0.01164707</div><div> -0.01164464 -0.01164463 -0.01163765 -0.01162821</div><div> -0.01162820 -0.01162230 -0.01162194 -0.01162192</div><div> -0.01161928 -0.01161926 -0.01161616 -0.01161616</div><div> -0.01161553 -0.01161230 -0.01160817 -0.01160816</div><div> -0.01160532 -0.00454336 -0.00454332 -0.00454325</div><div> -0.00454321 -0.00454318 -0.00454315 -0.00453443</div><div> -0.00453435 -0.00453433 -0.00453427 -0.00453412</div><div> -0.00453409 -0.00453034 -0.00453027 -0.00453020</div><div> -0.00453010 -0.00453004 -0.00452993 -0.00452413</div><div> -0.00452411 -0.00452400 -0.00452394 -0.00452378</div><div> -0.00452375 -0.00291831 -0.00291823 -0.00291810</div><div> -0.00291802 -0.00291789 -0.00291783 -0.00291216</div><div> -0.00291208 -0.00291194 -0.00291185 -0.00291162</div><div> -0.00291160 -0.00289831 -0.00289830 -0.00289827</div><div> -0.00289813 -0.00289801 -0.00289800 -0.00289214</div><div> -0.00289200 -0.00289195 -0.00289194 -0.00289176</div><div> -0.00289169 0.01280386 0.01280412 0.01280890</div><div> 0.01281589 0.01282071 0.01282093 0.02163444</div><div> 0.02163445 0.02163455 0.02163461 0.02163467</div><div> 0.02163475 0.02164362 0.02164365 0.02164376</div><div> 0.02164383 0.02164389 0.02164390 0.02165441</div><div> 0.02165444 0.02165453 0.02165458 0.02165459</div><div> 0.02165463 0.02167353 0.02167358 0.02167369</div><div> 0.02167371 0.02167376 0.02167383 0.02373159</div><div> 0.02373188 0.02373194 0.02375194 0.02375197</div><div> 0.02375209 0.02375699 0.02375701 0.02375701</div><div> 0.02376154 0.02376159 0.02376165 0.02400176</div><div> 0.02400181 0.02400218 0.02400227 0.02400283</div><div> 0.02400283 0.02400493 0.02400500 0.02400537</div><div> 0.02400549 0.02400599 0.02400604 0.02400963</div><div> 0.02400967 0.02401008 0.02401014 0.02401069</div><div> 0.02401074 0.02401285 0.02401286 0.02401329</div><div> 0.02401337 0.02401388 0.02401395 0.02619875</div><div> 0.02619904 0.02619911 0.02621151 0.02621166</div><div> 0.02621171 0.02621608 0.02621614 0.02621627</div><div> 0.02621697 0.02621715 0.02621721 0.02623235</div><div> 0.02623251 0.02623259 0.02624612 0.02624622</div><div> 0.02624624 0.02625440 0.02625455 0.02625456</div><div> 0.02625564 0.02625579 0.02625582 0.02877127</div><div> 0.02877129 0.02877158 0.02877162 0.02877174</div><div> 0.02877183 0.02877701 0.02877702 0.02877736</div><div> 0.02877750 0.02877754 0.02877775 0.02879189</div><div> 0.02879189 0.02879215 0.02879220 0.02879237</div><div> 0.02879238 0.02879750 0.02879763 0.02879792</div><div> 0.02879797 0.02879805 0.02879827 0.03090717</div><div> 0.03090744 0.03090750 0.03091791 0.03091821</div><div> 0.03091827 0.03092653 0.03092683 0.03092688</div><div> 0.03093711 0.03093738 0.03093743 0.03934270</div><div> 0.03934283 0.03934561 0.03934762 0.03934763</div><div> 0.03935049 0.04030546 0.04030897 0.04030898</div><div> 0.04031880 0.04031883 0.04032055 0.04032617</div><div> 0.04032641 0.04032643 0.04033646 0.04034462</div><div> 0.04034464 0.04035808 0.04035808 0.04036105</div><div> 0.04036348 0.04036349 0.04036433 0.04037008</div><div> 0.04037011 0.04037194 0.04037349 0.04037351</div><div> 0.04037791 0.04491163 0.04491165 0.04491167</div><div> 0.04491179 0.04491185 0.04491192 0.04493052</div><div> 0.04493052 0.04493055 0.04493064 0.04493065</div><div> 0.04493077 0.04495550 0.04495553 0.04495556</div><div> 0.04495560 0.04495566 0.04495568 0.04495946</div><div> 0.04495946 0.04495952 0.04495953 0.04495959</div><div> 0.04495961 0.05087297 0.05087301 0.05087351</div><div> 0.05087715 0.05087722 0.05087770 0.05090249</div><div> 0.05090253 0.05090305 0.05090453 0.05090459</div><div> 0.05090509 0.05090569 0.05090573 0.05090622</div><div> 0.05091266 0.05091266 0.05091318 0.05092247</div><div> 0.05092250 0.05092298 0.05092952 0.05092953</div><div> 0.05093003 0.05548238 0.05548245 0.05548358</div><div> 0.05548486 0.05548486 0.05548603 0.05550192</div><div> 0.05550192 0.05550307 0.05552016 0.05552017</div><div> 0.05552135 0.06660565 0.06660569 0.06660627</div><div> 0.06661582 0.06661586 0.06661642 0.06661723</div><div> 0.06661724 0.06661781 0.06662694 0.06662703</div><div> 0.06662721 0.06662728 0.06662758 0.06662783</div><div> 0.06663142 0.06663146 0.06663202 0.06665428</div><div> 0.06665439 0.06665494 0.06665866 0.06665869</div><div> 0.06665927 0.06951145 0.06951213 0.06951214</div><div> 0.06951441 0.06951505 0.06951507 0.06951707</div><div> 0.06951774 0.06951781 0.06952002 0.06952072</div><div> 0.06952072 0.07267135 0.07267135 0.07267139</div><div> 0.07267147 0.07267233 0.07267242 0.07267272</div><div> 0.07267282 0.07267285 0.07267287 0.07267380</div><div> 0.07267382 0.07268866 0.07268870 0.07268873</div><div> 0.07268882 0.07268971 0.07268976 0.07269013</div><div> 0.07269016 0.07269020 0.07269038 0.07269122</div><div> 0.07269122 0.07631967 0.07631968 0.07631989</div><div> 0.07633033 0.07633056 0.07633074 0.07633525</div><div> 0.07633539 0.07633576 0.07636611 0.07636613</div><div> 0.07636634 0.07798295 0.07798295 0.07798466</div><div> 0.07798478 0.07798512 0.07798512 0.07798701</div><div> 0.07798702 0.07798707 0.07804128 0.07804140</div><div> 0.07804142 0.07804497 0.07804515 0.07804516</div><div> 0.07805112 0.07805112 0.07805123 0.07805172</div><div> 0.07805178 0.07805178 0.07805902 0.07805913</div><div> 0.07805915 0.07976981 0.07977017 0.07977356</div><div> 0.07977444 0.07977458 0.07979862 0.07981609</div><div> 0.07981635 0.10104438 0.10106170 0.10106212</div><div> 0.10107082 0.10107103 0.10109063 0.10109103</div><div> 0.10109855 0.10112217 0.10112255 0.10113945</div><div> 0.10113955 0.10114391 0.10114443 0.10115709</div><div> 0.10115740 0.10230496 0.10230496 0.10230533</div><div> 0.10232539 0.10232545 0.10232586 0.10237031</div><div> 0.10237041 0.10237074 0.10238239 0.10238247</div><div> 0.10238282 0.12000840 0.12000854 0.12000860</div><div> 0.12000973 0.12000983 0.12000986 0.12003129</div><div> 0.12003143 0.12003144 0.12003249 0.12003259</div><div> 0.12003259 0.13479703 0.13483338 0.13483570</div><div> 0.14948205</div><div> Fermi Energy [eV] : 3.882363</div><div> </div><div> Lowest eigenvalues of the unoccupied subspace spin 1</div><div> -----------------------------<wbr>----------------</div><div> 0.16622340 0.16622506 0.16622514</div></i></div><div><br>On Thursday, 25 January 2018 16:40:09 UTC+1, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">It should work. But you should carefully check that changing from purification to no purification does not much effect your results (total energies will change, but energy difference etc should be only very slightly effected).<div><br></div><div>Matt<br><br>On Thursday, January 25, 2018 at 3:28:30 PM UTC, anurag vohra wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>Is there any reference available where bandgap of Ge is calculated using PBE0 functional in CP2K?</div><div><br></div><div>I am aware of this link:</div><div><br></div><div><a href="https://www.cp2k.org/_media/events:2015_user_meeting:cp2k-uk-2015-ling.pdf" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F_media%2Fevents%3A2015_user_meeting%3Acp2k-uk-2015-ling.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHyK5HoYpM3qc2gdqgCVtzzZrbpMQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F_media%2Fevents%3A2015_user_meeting%3Acp2k-uk-2015-ling.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHyK5HoYpM3qc2gdqgCVtzzZrbpMQ';return true;">https://www.cp2k.org/_media/<wbr>events:2015_user_meeting:cp2k-<wbr>uk-2015-ling.pdf</a><br></div><div><br></div><div>However, this code doesn't allows to use OT together with added MOS. Also Purification method (<i>MO_DIAG</i>) in ADMM only works together with OT. </div><div><br></div><div><div><i>&AUXILIARY_DENSITY_MATRIX_<wbr>METHOD</i></div><div><i>METHOD BASIS_PROJECTION</i></div><div><i>ADMM_PURIFICATION_METHOD <b>MO_DIAG</b></i></div><div><i>&END AUXILIARY_DENSITY_MATRIX_<wbr>METHOD</i></div></div><div><br></div><div>Is it ok to run these simulations without any purification method & OT? I am adding extra MOS over here. Standard diagonalization, broyden mixing and smearing is used for single point energy calculation. </div><div><br></div><div>Regards,</div><div>Anurag </div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></blockquote></div></div>