Ge bandgap calculations in CP2K using PBE0
anurag vohra
anu... at gmail.com
Sun Feb 11 11:48:39 UTC 2018
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_METHOD*
>>> *METHOD BASIS_PROJECTION*
>>> *ADMM_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
>>>
>>
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