[CP2K:9982] Re: Ge bandgap calculations in CP2K using PBE0
hut... at chem.uzh.ch
hut... at chem.uzh.ch
Mon Feb 12 08:12:13 UTC 2018
Hi
your cutoff radius and eps_schwarz are rather small. Have you tested
those values for this system?
regards
Juerg
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------
-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: anurag vohra
Sent by: cp... at googlegroups.com
Date: 02/11/2018 12:48PM
Subject: [CP2K:9982] Re: Ge bandgap calculations in CP2K using PBE0
Hi,
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.
Regards,Anurag
On Monday, 29 January 2018 11:56:00 UTC+1, anurag vohra wrote:Hi Matt,
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:
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:
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)?
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?
Both input and outputs are given below.
Regards,Anurag
Input:
&AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE METHOD BASIS_PROJECTION &END AUXILIARY_DENSITY_MATRIX_METHOD &SCF ADDED_MOS 20 MAX_SCF 200 EPS_SCF 1e-06 SCF_GUESS RESTART &DIAGONALIZATION T ALGORITHM STANDARD &END DIAGONALIZATION &MIXING T NBUFFER 4 BETA 1.25 ALPHA 0.2 METHOD BROYDEN_MIXING &END MIXING &PRINT &RESTART ON &END RESTART &END PRINT &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &END SCF &XC &XC_FUNCTIONAL NO_SHORTCUT &PBE .TRUE. SCALE_X 0.75 SCALE_C 1.0 &END PBE &END XC_FUNCTIONAL &HF FRACTION 0.25 &INTERACTION_POTENTIAL T_C_G_DATA /pseudos/CP2K/t_c_g.dat POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 5.0 &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1e-06 EPS_SCHWARZ_FORCES 1e-05 SCREEN_ON_INITIAL_P .TRUE. &END SCREENING &MEMORY EPS_STORAGE_SCALING 0.1 MAX_MEMORY 1280 MAX_DISK_SPACE 2560 &END MEMORY &END HF &END XC &MGRID CUTOFF 250 NGRIDS 4 REL_CUTOFF 60 &END MGRID &QS EPS_PGF_ORB 1e-32 EPS_DEFAULT 1e-10 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 3 &END QS
Output:
Eigenvalues of the occupied subspace spin 1 --------------------------------------------- -0.36866786 -0.35966684 -0.35966682 -0.35966667 -0.35965497 -0.35965496 -0.35965493 -0.35085311 -0.35085308 -0.35085293 -0.35084203 -0.35084201 -0.35084199 -0.35084094 -0.35084091 -0.35084087 -0.35082991 -0.35082990 -0.35082981 -0.34233849 -0.34232863 -0.34232862 -0.34232284 -0.34231639 -0.34231470 -0.34231469 -0.34230397 -0.33260802 -0.33260767 -0.33260765 -0.33258344 -0.33258315 -0.33258297 -0.32446838 -0.32446831 -0.32446824 -0.32446817 -0.32446800 -0.32446798 -0.32445754 -0.32445749 -0.32445740 -0.32445732 -0.32445726 -0.32445718 -0.32444422 -0.32444412 -0.32444403 -0.32444393 -0.32444388 -0.32444376 -0.32443333 -0.32443332 -0.32443326 -0.32443311 -0.32443305 -0.32443299 -0.31715259 -0.31715254 -0.31715250 -0.31714386 -0.31714380 -0.31714378 -0.31714111 -0.31714099 -0.31714098 -0.31713109 -0.31713102 -0.31713101 -0.31712563 -0.31712558 -0.31712547 -0.31711948 -0.31711942 -0.31711941 -0.31711436 -0.31711430 -0.31711427 -0.31710701 -0.31710696 -0.31710688 -0.30070423 -0.30070420 -0.30070385 -0.30068189 -0.30068184 -0.30068150 -0.30067793 -0.30067792 -0.30067756 -0.30065361 -0.30065353 -0.30065319 -0.29721108 -0.29721042 -0.29721034 -0.29720261 -0.29720238 -0.29720224 -0.29719891 -0.29719881 -0.29719824 -0.29717683 -0.29717675 -0.29717662 -0.29717344 -0.29717340 -0.29717323 -0.29716280 -0.29716276 -0.29716261 -0.29715518 -0.29715492 -0.29715480 -0.29714478 -0.29714477 -0.29714459 -0.29316480 -0.29314705 -0.29314705 -0.29311726 -0.28754784 -0.28754735 -0.28754722 -0.28749841 -0.28749798 -0.28749794 -0.28116952 -0.28116939 -0.28116934 -0.28116899 -0.28116873 -0.28116871 -0.28115553 -0.28115544 -0.28115542 -0.28115514 -0.28115488 -0.28115488 -0.28112047 -0.28112038 -0.28112038 -0.28112036 -0.28112006 -0.28112002 -0.28110525 -0.28110524 -0.28110517 -0.28110512 -0.28110487 -0.28110483 -0.27781135 -0.27781133 -0.27780881 -0.27780103 -0.27780101 -0.27780040 -0.27780036 -0.27779583 -0.27779323 -0.27778528 -0.27776741 -0.27776740 -0.27775872 -0.27775327 -0.27775319 -0.27774543 -0.27773999 -0.27773992 -0.27773723 -0.27773716 -0.27773412 -0.27772811 -0.27772803 -0.27771704 -0.27394144 -0.27394142 -0.27394098 -0.27394098 -0.27394090 -0.27394089 -0.27392412 -0.27392410 -0.27392365 -0.27392364 -0.27392361 -0.27392354 -0.27389184 -0.27389178 -0.27389138 -0.27389134 -0.27389133 -0.27389122 -0.27387784 -0.27387781 -0.27387740 -0.27387738 -0.27387732 -0.27387732 -0.26421341 -0.26421329 -0.26421278 -0.26421276 -0.26421257 -0.26421252 -0.26419499 -0.26419499 -0.26419437 -0.26419428 -0.26419425 -0.26419402 -0.26416940 -0.26416933 -0.26416876 -0.26416867 -0.26416866 -0.26416838 -0.26415102 -0.26415097 -0.26415047 -0.26415034 -0.26415028 -0.26415023 -0.24317487 -0.24317478 -0.24317443 -0.24314999 -0.24314999 -0.24314978 -0.24313666 -0.24313662 -0.24313641 -0.24311188 -0.24311186 -0.24311167 -0.22521827 -0.22521170 -0.22521145 -0.22518784 -0.22518759 -0.22518116 -0.22330518 -0.22330517 -0.22330481 -0.22330460 -0.22330452 -0.22330419 -0.22329676 -0.22329674 -0.22329663 -0.22329623 -0.22329623 -0.22329619 -0.22328704 -0.22328703 -0.22328663 -0.22328650 -0.22328648 -0.22328611 -0.22326079 -0.22326072 -0.22326045 -0.22326043 -0.22326040 -0.22326023 -0.22127574 -0.22127572 -0.22127485 -0.22127483 -0.22127482 -0.22127481 -0.22125059 -0.22125058 -0.22124974 -0.22124967 -0.22124962 -0.22124959 -0.20211131 -0.20211128 -0.20211120 -0.20211070 -0.20211045 -0.20211036 -0.20209328 -0.20209323 -0.20209305 -0.20209261 -0.20209254 -0.20209251 -0.17749525 -0.17749523 -0.17749487 -0.17749486 -0.17749439 -0.17749435 -0.17749199 -0.17749198 -0.17749157 -0.17749154 -0.17749111 -0.17749105 -0.17747031 -0.17747017 -0.17746979 -0.17746979 -0.17746934 -0.17746933 -0.17746710 -0.17746683 -0.17746654 -0.17746647 -0.17746604 -0.17746595 -0.17663451 -0.17663447 -0.17663406 -0.17663405 -0.17663402 -0.17663402 -0.17661687 -0.17661687 -0.17661643 -0.17661643 -0.17661641 -0.17661635 -0.17659185 -0.17659182 -0.17659138 -0.17659136 -0.17659134 -0.17659131 -0.17658071 -0.17658066 -0.17658026 -0.17658020 -0.17658020 -0.17658018 -0.17498986 -0.17495580 -0.17495580 -0.17494972 -0.16629982 -0.16629090 -0.16629079 -0.16627983 -0.16627976 -0.16627618 -0.16626730 -0.16626584 -0.16626566 -0.16626559 -0.16626344 -0.16626339 -0.16624608 -0.16624605 -0.16623505 -0.16622735 -0.16622666 -0.16622660 -0.16622413 -0.16621929 -0.16621924 -0.16621413 -0.16621405 -0.16620999 -0.15643864 -0.15643861 -0.15643822 -0.15641993 -0.15641990 -0.15641952 -0.15640974 -0.15640971 -0.15640933 -0.15640687 -0.15640682 -0.15640644 -0.15639916 -0.15639905 -0.15639865 -0.15637050 -0.15637036 -0.15637000 -0.15636754 -0.15636742 -0.15636705 -0.15635491 -0.15635489 -0.15635449 -0.15595769 -0.15595767 -0.15595760 -0.15595741 -0.15595700 -0.15595698 -0.15595280 -0.15595279 -0.15595263 -0.15595259 -0.15595223 -0.15595212 -0.15592374 -0.15592371 -0.15592362 -0.15592355 -0.15592308 -0.15592308 -0.15591903 -0.15591899 -0.15591895 -0.15591880 -0.15591842 -0.15591840 -0.14768194 -0.14768166 -0.14768159 -0.14764491 -0.14764461 -0.14764457 -0.13183868 -0.13183866 -0.13183795 -0.13183178 -0.13183175 -0.13183103 -0.13181765 -0.13181762 -0.13181700 -0.13181699 -0.13181688 -0.13181625 -0.11570346 -0.11570339 -0.11570334 -0.11569256 -0.11569252 -0.11569215 -0.11567034 -0.11567029 -0.11567011 -0.11566072 -0.11566058 -0.11566053 -0.11565523 -0.11565521 -0.11565496 -0.11565360 -0.11565331 -0.11565325 -0.11563052 -0.11563046 -0.11563007 -0.11561907 -0.11561901 -0.11561888 -0.08482937 -0.08482932 -0.08482926 -0.08482894 -0.08482888 -0.08482880 -0.08482853 -0.08482849 -0.08482844 -0.08482825 -0.08482824 -0.08482814 -0.08481141 -0.08481136 -0.08481128 -0.08481101 -0.08481097 -0.08481082 -0.08481066 -0.08481060 -0.08481054 -0.08481028 -0.08481026 -0.08481015 -0.05825905 -0.05825889 -0.05825827 -0.05824506 -0.05824503 -0.05824435 -0.05734804 -0.05732222 -0.05730741 -0.05730739 -0.05728647 -0.05727187 -0.05727185 -0.05724086 -0.03661424 -0.03661396 -0.03661392 -0.03660754 -0.03660722 -0.03660722 -0.03660146 -0.03660119 -0.03660113 -0.03659480 -0.03659450 -0.03659446 -0.03480640 -0.03480639 -0.03480637 -0.03480634 -0.03480605 -0.03480602 -0.03480175 -0.03480173 -0.03480171 -0.03480167 -0.03480138 -0.03480135 -0.03478846 -0.03478846 -0.03478836 -0.03478831 -0.03478813 -0.03478801 -0.03478375 -0.03478373 -0.03478369 -0.03478367 -0.03478339 -0.03478335 -0.01877226 -0.01877225 -0.01877188 -0.01877182 -0.01877169 -0.01877167 -0.01876220 -0.01876218 -0.01876182 -0.01876174 -0.01876173 -0.01876167 -0.01735588 -0.01735507 -0.01735502 -0.01734532 -0.01734501 -0.01734451 -0.01734450 -0.01734419 -0.01734410 -0.01733359 -0.01733277 -0.01733274 -0.01255620 -0.01255593 -0.01255524 -0.01255521 -0.01255503 -0.01255492 -0.01253771 -0.01253738 -0.01253674 -0.01253669 -0.01253643 -0.01253642 -0.01181980 -0.01181979 -0.01181896 -0.01181732 -0.01181709 -0.01181709 -0.01181584 -0.01181562 -0.01181559 -0.01181418 -0.01181371 -0.01181371 -0.01181113 -0.01180909 -0.01180908 -0.01180529 -0.01180517 -0.01180350 -0.01178431 -0.01178424 -0.01178412 -0.01178406 -0.01178402 -0.01178392 -0.01166349 -0.01166349 -0.01166217 -0.01165912 -0.01165910 -0.01165828 -0.01164707 -0.01164464 -0.01164463 -0.01163765 -0.01162821 -0.01162820 -0.01162230 -0.01162194 -0.01162192 -0.01161928 -0.01161926 -0.01161616 -0.01161616 -0.01161553 -0.01161230 -0.01160817 -0.01160816 -0.01160532 -0.00454336 -0.00454332 -0.00454325 -0.00454321 -0.00454318 -0.00454315 -0.00453443 -0.00453435 -0.00453433 -0.00453427 -0.00453412 -0.00453409 -0.00453034 -0.00453027 -0.00453020 -0.00453010 -0.00453004 -0.00452993 -0.00452413 -0.00452411 -0.00452400 -0.00452394 -0.00452378 -0.00452375 -0.00291831 -0.00291823 -0.00291810 -0.00291802 -0.00291789 -0.00291783 -0.00291216 -0.00291208 -0.00291194 -0.00291185 -0.00291162 -0.00291160 -0.00289831 -0.00289830 -0.00289827 -0.00289813 -0.00289801 -0.00289800 -0.00289214 -0.00289200 -0.00289195 -0.00289194 -0.00289176 -0.00289169 0.01280386 0.01280412 0.01280890 0.01281589 0.01282071 0.01282093 0.02163444 0.02163445 0.02163455 0.02163461 0.02163467 0.02163475 0.02164362 0.02164365 0.02164376 0.02164383 0.02164389 0.02164390 0.02165441 0.02165444 0.02165453 0.02165458 0.02165459 0.02165463 0.02167353 0.02167358 0.02167369 0.02167371 0.02167376 0.02167383 0.02373159 0.02373188 0.02373194 0.02375194 0.02375197 0.02375209 0.02375699 0.02375701 0.02375701 0.02376154 0.02376159 0.02376165 0.02400176 0.02400181 0.02400218 0.02400227 0.02400283 0.02400283 0.02400493 0.02400500 0.02400537 0.02400549 0.02400599 0.02400604 0.02400963 0.02400967 0.02401008 0.02401014 0.02401069 0.02401074 0.02401285 0.02401286 0.02401329 0.02401337 0.02401388 0.02401395 0.02619875 0.02619904 0.02619911 0.02621151 0.02621166 0.02621171 0.02621608 0.02621614 0.02621627 0.02621697 0.02621715 0.02621721 0.02623235 0.02623251 0.02623259 0.02624612 0.02624622 0.02624624 0.02625440 0.02625455 0.02625456 0.02625564 0.02625579 0.02625582 0.02877127 0.02877129 0.02877158 0.02877162 0.02877174 0.02877183 0.02877701 0.02877702 0.02877736 0.02877750 0.02877754 0.02877775 0.02879189 0.02879189 0.02879215 0.02879220 0.02879237 0.02879238 0.02879750 0.02879763 0.02879792 0.02879797 0.02879805 0.02879827 0.03090717 0.03090744 0.03090750 0.03091791 0.03091821 0.03091827 0.03092653 0.03092683 0.03092688 0.03093711 0.03093738 0.03093743 0.03934270 0.03934283 0.03934561 0.03934762 0.03934763 0.03935049 0.04030546 0.04030897 0.04030898 0.04031880 0.04031883 0.04032055 0.04032617 0.04032641 0.04032643 0.04033646 0.04034462 0.04034464 0.04035808 0.04035808 0.04036105 0.04036348 0.04036349 0.04036433 0.04037008 0.04037011 0.04037194 0.04037349 0.04037351 0.04037791 0.04491163 0.04491165 0.04491167 0.04491179 0.04491185 0.04491192 0.04493052 0.04493052 0.04493055 0.04493064 0.04493065 0.04493077 0.04495550 0.04495553 0.04495556 0.04495560 0.04495566 0.04495568 0.04495946 0.04495946 0.04495952 0.04495953 0.04495959 0.04495961 0.05087297 0.05087301 0.05087351 0.05087715 0.05087722 0.05087770 0.05090249 0.05090253 0.05090305 0.05090453 0.05090459 0.05090509 0.05090569 0.05090573 0.05090622 0.05091266 0.05091266 0.05091318 0.05092247 0.05092250 0.05092298 0.05092952 0.05092953 0.05093003 0.05548238 0.05548245 0.05548358 0.05548486 0.05548486 0.05548603 0.05550192 0.05550192 0.05550307 0.05552016 0.05552017 0.05552135 0.06660565 0.06660569 0.06660627 0.06661582 0.06661586 0.06661642 0.06661723 0.06661724 0.06661781 0.06662694 0.06662703 0.06662721 0.06662728 0.06662758 0.06662783 0.06663142 0.06663146 0.06663202 0.06665428 0.06665439 0.06665494 0.06665866 0.06665869 0.06665927 0.06951145 0.06951213 0.06951214 0.06951441 0.06951505 0.06951507 0.06951707 0.06951774 0.06951781 0.06952002 0.06952072 0.06952072 0.07267135 0.07267135 0.07267139 0.07267147 0.07267233 0.07267242 0.07267272 0.07267282 0.07267285 0.07267287 0.07267380 0.07267382 0.07268866 0.07268870 0.07268873 0.07268882 0.07268971 0.07268976 0.07269013 0.07269016 0.07269020 0.07269038 0.07269122 0.07269122 0.07631967 0.07631968 0.07631989 0.07633033 0.07633056 0.07633074 0.07633525 0.07633539 0.07633576 0.07636611 0.07636613 0.07636634 0.07798295 0.07798295 0.07798466 0.07798478 0.07798512 0.07798512 0.07798701 0.07798702 0.07798707 0.07804128 0.07804140 0.07804142 0.07804497 0.07804515 0.07804516 0.07805112 0.07805112 0.07805123 0.07805172 0.07805178 0.07805178 0.07805902 0.07805913 0.07805915 0.07976981 0.07977017 0.07977356 0.07977444 0.07977458 0.07979862 0.07981609 0.07981635 0.10104438 0.10106170 0.10106212 0.10107082 0.10107103 0.10109063 0.10109103 0.10109855 0.10112217 0.10112255 0.10113945 0.10113955 0.10114391 0.10114443 0.10115709 0.10115740 0.10230496 0.10230496 0.10230533 0.10232539 0.10232545 0.10232586 0.10237031 0.10237041 0.10237074 0.10238239 0.10238247 0.10238282 0.12000840 0.12000854 0.12000860 0.12000973 0.12000983 0.12000986 0.12003129 0.12003143 0.12003144 0.12003249 0.12003259 0.12003259 0.13479703 0.13483338 0.13483570 0.14948205 Fermi Energy [eV] : 3.882363 Lowest eigenvalues of the unoccupied subspace spin 1 --------------------------------------------- 0.16622340 0.16622506 0.16622514
On Thursday, 25 January 2018 16:40:09 UTC+1, Matt W wrote: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).
Matt
On Thursday, January 25, 2018 at 3:28:30 PM UTC, anurag vohra wrote:Hi,
Is there any reference available where bandgap of Ge is calculated using PBE0 functional in CP2K?
I am aware of this link:
https://www.cp2k.org/_media/events:2015_user_meeting:cp2k-uk-2015-ling.pdf
However, this code doesn't allows to use OT together with added MOS. Also Purification method (MO_DIAG) in ADMM only works together with OT.
&AUXILIARY_DENSITY_MATRIX_METHODMETHOD BASIS_PROJECTIONADMM_PURIFICATION_METHOD MO_DIAG&END AUXILIARY_DENSITY_MATRIX_METHOD
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.
Regards,Anurag
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
To post to this group, send email to cp... at googlegroups.com.
Visit this group at https://groups.google.com/group/cp2k.
For more options, visit https://groups.google.com/d/optout.
More information about the CP2K-user
mailing list