[CP2K-user] [CP2K:18380] Cell_Opt with PBE and PBE0

[alberto]

Thanks Juerg for your reply.
I will try the functional HSE06 as you suggest.
Then I'll add to my input this part:
&XC
&XC_FUNCTIONAL
&XWPBE
SCALE_X -0.25
SCALE_X0 1.0
OMEGA 0.11
&END
&PBE
SCALE_X 0.0
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-10
EPS_SCHWARZ_FORCES 1.0E-5
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE SHORTRANGE
OMEGA 0.11
&END
&MEMORY
MAX_MEMORY 8000
&END
FRACTION 0.25
&END
&END XC

I've seen the ADMM approximation and I'll use it as you suggest me.
Then  I'll add this to my input:
&AUXILIARY_DENSITY_MATRIX_METHOD 
METHOD BASIS_PROJECTION 
ADMM_PURIFICATION_METHOD MO_DIAG 
&END AUXILIARY_DENSITY_MATRIX_METHOD

I also found the ADMM auxiliary basis sets for Y, O and Al in BASIS_ADMM 
and in /BASIS_ADMM_MOLOPT.

However, after this reference calculation with YAG crystal hybrid 
functionals, I would like to try PDOS calculations with hybrid functionals 
on YAG:Yb crystal.
I already have the optimized structure at PBE theory-level.
To save computational time, I would use this geometry as a starting point 
for PDOS computation with hybrid functional.
But to do this I have a problem, I can't find the auxiliary basis ADMM for 
Yb neither in BASIS_ADMM  nor in BASIS_ADMM_MOLOPT .
Can I find it somewhere?

As an alternative, I know that another strategy to perform sufficiently 
accurate PDOS calculations with lower computational cost is the DFT+U 
theory.
But I can't find Hubbard's parameters for 4f Yb and 2p O for a YAG:Yb 
system in the literature.
A cp2k user suggests a U-J value around 4 eV for 4f Yb, but I don't know 
what kind of value I can assign to U-J for 2p O. In some articles I found 
values in the range 6-8 eV for 2p O but for different systems and with 
software other than cp2k. So I think these values are not useful for me.

Sorry for the length of the message.

Thanks a lot 

Alberto




Il giorno lunedì 23 gennaio 2023 alle 09:40:40 UTC+1 jgh ha scritto:

> Hi
>
> you have an error with the definition of the functional. See examples in 
> tests/QS
> e.g. PBE0
>
> &XC
> &XC_FUNCTIONAL PBE
> &PBE
> SCALE_X 0.75
> SCALE_C 1.0
> &END PBE
> &END XC_FUNCTIONAL
> &HF
> &SCREENING
> EPS_SCHWARZ 1.0E-10
> &END
> &MEMORY
> MAX_MEMORY YYYY
> &END
> FRACTION 0.25
> &END
> &END XC
>
> However, be careful with the parameters and check discussions in this 
> group on possible
> pitfalls.
> In your case I would suggest a short range functional (e.g. HSE06 or 
> truncated PBE0) together
> with the ADMM approximation.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> alberto <albesan... at gmail.com>
> Sent: Friday, January 20, 2023 1:11 PM
> To: cp2k
> Subject: [CP2K:18355] Cell_Opt with PBE and PBE0
>
> Hello cp2k users,
>
> I have a question:
> I did a Cell Optimization calculation wiht PBE where I got a lattice 
> parameter of 12.04 Angstrom, very comparable to the experimental value of 
> 12.00 Angstrom.
> I did the same Cell Optimization calculation with the PBE0 functional and 
> I reached a value of 12.66 Angstrom.
> I would have expected a much more accurate value with the hybrid 
> functional PBE0, because it is at a higher level of theory than PBE (GGA).
> This is the input with PBE0:
> &GLOBAL
> PRINT_LEVEL MEDIUM
> PROJECT_NAME YAG_Cell_Opt_PBE0
> RUN_TYPE CELL_OPT
> &END GLOBAL
> &MOTION
> &GEO_OPT
> TYPE MINIMIZATION
> OPTIMIZER BFGS
> &END GEO_OPT
> &CELL_OPT
> OPTIMIZER BFGS
> STEP_START_VAL 0
> TYPE DIRECT_CELL_OPT
> EXTERNAL_PRESSURE 1.01325
> KEEP_ANGLES F
> CONSTRAINT NONE
> MAX_ITER 55
> &END CELL_OPT
> &END MOTION
> &FORCE_EVAL
> METHOD QS
> STRESS_TENSOR NUMERICAL
> &DFT
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> UKS T
> &SCF
> EPS_SCF 1.0E-6
> SCF_GUESS ATOMIC
> MAX_SCF 40
> &OUTER_SCF
> EPS_SCF 1.0E-6
> MAX_SCF 10
> &END
> &OT
> PRECONDITIONER FULL_ALL
> ENERGY_GAP 0.01
> MINIMIZER DIIS
> &END OT
> &END SCF
> &QS
> EPS_DEFAULT 1.0E-12
> EXTRAPOLATION PS
> EXTRAPOLATION_ORDER 3
> &END QS
> &MGRID
> NGRIDS 5
> CUTOFF 1.0E+03
> &END MGRID
> &XC
> &XC_FUNCTIONAL
> &HYB_GGA_XC_PBEH
> &END HYB_GGA_XC_PBEH
> &END XC_FUNCTIONAL
> &VDW_POTENTIAL
> POTENTIAL_TYPE PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD3
> PARAMETER_FILE_NAME dftd3.dat
> REFERENCE_FUNCTIONAL PBE0
> &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
> &END XC
> &END DFT
> &SUBSYS
> &CELL
> ABC 10.428963 10.425980 10.422698
> ALPHA_BETA_GAMMA 109.488998 109.446965 109.467607
> MULTIPLE_UNIT_CELL 1 1 1
> PERIODIC XYZ
> &END CELL
> &COORD
> Y 4.3486154075 4.2950842437 5.3196321417 <(319)%20632-1417>
> Y 6.0853801970 4.9085728776 <(908)%20572-8776> 2.1264300032
> Y 0.8733519996 <(873)%20351-9996> 4.9086354625 <(908)%20635-4625> 
> 6.3814665358
> Y -2.6039527163 <(603)%20952-7163> 5.5231448838 5.3183558093 
> <(318)%20355-8093>
> Y 2.6142292948 <(614)%20229-2948> 1.8376696577 7.4479257149 
> <(447)%20925-7149>
> Y 2.6104101807 <(610)%20410-1807> -1.8494422097 <(849)%20442-2097> 
> 7.4466343156
> Y -0.8679078589 <(867)%20907-8589> 0.6061511303 3.1848232795
> Y -2.6096620784 <(609)%20662-0784> -0.0060013279 6.3852591732
> Y 2.6041558660 -0.0038382850 2.1250261938
> Y 6.0834319810 -0.6208194459 <(620)%20819-4459> 3.1903508061
> Y 0.8874597824 3.0724750414 1.0744993086
> Y 0.8678625775 <(867)%20862-5775> 6.7476472161 1.0619868504
> Al -4.3401797156 3.0666410058 7.4459145277 <(445)%20914-5277>
> Al 7.8239583099 1.8382466581 <(838)%20246-6581> 1.0609773693
> Al 4.3481852536 0.6074591571 <(607)%20459-1571> 5.3183312957
> Al -2.6058416050 <(605)%20841-6050> 7.3656069378 2.1275852154
> Al -0.8724634040 <(872)%20463-4040> -3.0790149325 7.4541127408
> Al -0.8668340968 <(866)%20834-0968> 2.4508526313 6.3813575493
> Al 0.8697992788 -0.6212374139 5.3177074395 <(317)%20707-4395>
> Al 6.0867059132 -2.4641018496 6.3861781139
> Al 4.3476829482 <(347)%20682-9482> 2.4514793065 2.1270041167
> Al 4.3453596930 7.9813585672 1.0632856461
> Al -0.8641339919 4.2940160096 3.1806708091
> Al 2.6094075151 <(609)%20407-5151> 5.5237881248 3.1924879195
> Al 3.4780061828 -2.4645228071 <(464)%20522-8071> 4.2534793022
> Al -1.7345177407 <(734)%20517-7407> 4.9028549793 -0.0008404008
> Al 1.7442397885 2.4512376308 4.2507171849 <(250)%20717-1849>
> Al 5.2159918908 <(215)%20991-8908> 7.3667403364 4.2577468855
> Al -0.0028370613 0.0007453533 0.0014624368
> Al 6.9568761263 <(956)%20876-1263> 2.4513328230 4.2522104807
> Al 3.4733145743 4.9093119456 <(909)%20311-9456> 0.0046021722
> Al -1.7330852162 4.9094540457 <(909)%20454-0457> 8.5107603084
> O 7.5075288748 <(507)%20528-8748> 3.5448135803 0.6909828862
> O -3.6106794657 <(610)%20679-4657> 6.6794224052 3.4206823185
> O 3.3434293898 <(343)%20429-3898> 2.0700826218 5.2678623856
> O 3.3442936532 -3.8529544832 8.3338909406
> O 1.1766146360 -0.0943683626 6.9843208886 <(984)%20320-8886>
> O -1.2621218361 4.1288130379 6.8069741827 <(806)%20974-1827>
> O -3.9440500282 3.5381316372 5.7806631487 <(780)%20663-1487>
> O 0.8439983150 <(843)%20998-3150> -3.5349206599 7.4996131276
> O 4.3758862880 3.5288586789 <(528)%20858-6789> 7.5003407681
> O 4.3726445326 -2.6498090728 5.9580202798
> O -0.4687473530 <(468)%20747-3530> 5.4962773570 4.4268562817
> O -2.5769210452 4.0188453295 3.5591255169
> O 4.6570298914 3.6278642230 0.8346522370
> O 4.6577057005 <(657)%20705-7005> 6.2739810367 0.6909168064
> O 3.0091558670 5.6878207415 6.8052442850 <(805)%20244-2850>
> O 1.8794467913 3.8418781493 8.3329005473 <(332)%20900-5473>
> O 5.3534857001 3.1379627645 3.4181995988
> O 2.2130493863 4.3166178058 <(316)%20617-8058> 4.4313348682
> O 4.3230131982 5.7989329898 3.5649817882 <(564)%20981-7882>
> O -0.8918134375 1.3817019783 1.0100428661
> O 7.5129238515 <(512)%20923-8515> 6.1888847103 0.8357805925
> O -4.7399695413 6.2823050798 5.7875223060 <(787)%20522-3060>
> O 4.0360795804 0.0759369721 6.9828458606
> O 1.8765596945 <(876)%20559-6945> -2.0830820545 5.2654797961
> O -4.0289268457 1.3589527992 7.8150322246
> O 7.0885949913 -1.7767997945 5.0912209310
> O 0.1486988963 2.8326527826 <(832)%20652-7826> 3.2077847710
> O 0.1348731412 8.7566976189 0.1751906292
> O 2.2969254320 4.9887878171 1.5296449563 <(529)%20644-9563>
> O 4.7413334055 0.7740357399 1.7031908173
> O 7.4257555935 <(425)%20755-5935> 1.3648725048 2.7253363357
> O 2.6316767393 <(631)%20676-7393> 8.4396264484 1.0107170013
> O 1.6039732279 <(603)%20973-2279> 6.9850865553 3.2415661597
> O -0.5446734655 <(544)%20673-4655> 4.8207898308 1.5187893155
> O 8.2189340112 <(218)%20934-0112> -1.3778170907 2.7274608059
> O 2.6338275702 2.2699327169 <(269)%20932-7169> 2.5503309564
> O -4.0268592569 -1.2909900428 7.6783113500 <(678)%20311-3500>
> O -0.8447499966 <(844)%20749-9966> -0.8967438691 4.9518075545
> O 1.2652467388 0.5867172203 <(586)%20717-2203> 4.0782178985
> O -1.8684408437 1.7667358488 5.0862225871
> O 1.5961776646 1.0684387815 0.1880829885
> O 0.4693664543 <(469)%20366-4543> -0.7878757737 1.7045268561
> O -1.2010653126 -1.3757187417 7.8452401269 <(845)%20240-1269>
> O -1.1769830276 1.2734933949 7.6736182844
> O 6.0618178007 0.8837624038 4.9462859223
> O 3.9492781834 <(949)%20278-1834> -0.5972007421 4.0782685631
> O -0.8917912137 7.5502764746 2.5498560978
> O 0.8445124902 <(844)%20512-4902> 2.6368645034 5.9491672804
> &END COORD
> &KIND Al
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE0-q3
> &END KIND
> &KIND Y
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE0-q11
> &END KIND
> &KIND O
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE0-q6
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
>
>
> Did I make some mistake?
>
> (Obviously I reported the lattice distance of a cubic cell containing 160 
> atoms, while I used a primitive cell containing 80 atoms. The conversion 
> was simple)
>
> Thanks a lot
>
> Alberto
>
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