Ge bandgap calculations in CP2K using PBE0
Matt W
mattwa... at gmail.com
Sun Feb 11 20:17:52 UTC 2018
What happened for Ge with OT and purification? Does that work correctly?
On Sunday, February 11, 2018 at 11:48:39 AM UTC, anurag vohra wrote:
>
> 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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