Cell_Opt with PBE and PBE0
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alberto
Jan 20, 2023, 7:11:57 AM1/20/23
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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
Y 6.0853801970 4.9085728776 2.1264300032
Y 0.8733519996 4.9086354625 6.3814665358
Y -2.6039527163 5.5231448838 5.3183558093
Y 2.6142292948 1.8376696577 7.4479257149
Y 2.6104101807 -1.8494422097 7.4466343156
Y -0.8679078589 0.6061511303 3.1848232795
Y -2.6096620784 -0.0060013279 6.3852591732
Y 2.6041558660 -0.0038382850 2.1250261938
Y 6.0834319810 -0.6208194459 3.1903508061
Y 0.8874597824 3.0724750414 1.0744993086
Y 0.8678625775 6.7476472161 1.0619868504
Al -4.3401797156 3.0666410058 7.4459145277
Al 7.8239583099 1.8382466581 1.0609773693
Al 4.3481852536 0.6074591571 5.3183312957
Al -2.6058416050 7.3656069378 2.1275852154
Al -0.8724634040 -3.0790149325 7.4541127408
Al -0.8668340968 2.4508526313 6.3813575493
Al 0.8697992788 -0.6212374139 5.3177074395
Al 6.0867059132 -2.4641018496 6.3861781139
Al 4.3476829482 2.4514793065 2.1270041167
Al 4.3453596930 7.9813585672 1.0632856461
Al -0.8641339919 4.2940160096 3.1806708091
Al 2.6094075151 5.5237881248 3.1924879195
Al 3.4780061828 -2.4645228071 4.2534793022
Al -1.7345177407 4.9028549793 -0.0008404008
Al 1.7442397885 2.4512376308 4.2507171849
Al 5.2159918908 7.3667403364 4.2577468855
Al -0.0028370613 0.0007453533 0.0014624368
Al 6.9568761263 2.4513328230 4.2522104807
Al 3.4733145743 4.9093119456 0.0046021722
Al -1.7330852162 4.9094540457 8.5107603084
O 7.5075288748 3.5448135803 0.6909828862
O -3.6106794657 6.6794224052 3.4206823185
O 3.3434293898 2.0700826218 5.2678623856
O 3.3442936532 -3.8529544832 8.3338909406
O 1.1766146360 -0.0943683626 6.9843208886
O -1.2621218361 4.1288130379 6.8069741827
O -3.9440500282 3.5381316372 5.7806631487
O 0.8439983150 -3.5349206599 7.4996131276
O 4.3758862880 3.5288586789 7.5003407681
O 4.3726445326 -2.6498090728 5.9580202798
O -0.4687473530 5.4962773570 4.4268562817
O -2.5769210452 4.0188453295 3.5591255169
O 4.6570298914 3.6278642230 0.8346522370
O 4.6577057005 6.2739810367 0.6909168064
O 3.0091558670 5.6878207415 6.8052442850
O 1.8794467913 3.8418781493 8.3329005473
O 5.3534857001 3.1379627645 3.4181995988
O 2.2130493863 4.3166178058 4.4313348682
O 4.3230131982 5.7989329898 3.5649817882
O -0.8918134375 1.3817019783 1.0100428661
O 7.5129238515 6.1888847103 0.8357805925
O -4.7399695413 6.2823050798 5.7875223060
O 4.0360795804 0.0759369721 6.9828458606
O 1.8765596945 -2.0830820545 5.2654797961
O -4.0289268457 1.3589527992 7.8150322246
O 7.0885949913 -1.7767997945 5.0912209310
O 0.1486988963 2.8326527826 3.2077847710
O 0.1348731412 8.7566976189 0.1751906292
O 2.2969254320 4.9887878171 1.5296449563
O 4.7413334055 0.7740357399 1.7031908173
O 7.4257555935 1.3648725048 2.7253363357
O 2.6316767393 8.4396264484 1.0107170013
O 1.6039732279 6.9850865553 3.2415661597
O -0.5446734655 4.8207898308 1.5187893155
O 8.2189340112 -1.3778170907 2.7274608059
O 2.6338275702 2.2699327169 2.5503309564
O -4.0268592569 -1.2909900428 7.6783113500
O -0.8447499966 -0.8967438691 4.9518075545
O 1.2652467388 0.5867172203 4.0782178985
O -1.8684408437 1.7667358488 5.0862225871
O 1.5961776646 1.0684387815 0.1880829885
O 0.4693664543 -0.7878757737 1.7045268561
O -1.2010653126 -1.3757187417 7.8452401269
O -1.1769830276 1.2734933949 7.6736182844
O 6.0618178007 0.8837624038 4.9462859223
O 3.9492781834 -0.5972007421 4.0782685631
O -0.8917912137 7.5502764746 2.5498560978
O 0.8445124902 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?
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
Y 6.0853801970 4.9085728776 2.1264300032
Y 0.8733519996 4.9086354625 6.3814665358
Y -2.6039527163 5.5231448838 5.3183558093
Y 2.6142292948 1.8376696577 7.4479257149
Y 2.6104101807 -1.8494422097 7.4466343156
Y -0.8679078589 0.6061511303 3.1848232795
Y -2.6096620784 -0.0060013279 6.3852591732
Y 2.6041558660 -0.0038382850 2.1250261938
Y 6.0834319810 -0.6208194459 3.1903508061
Y 0.8874597824 3.0724750414 1.0744993086
Y 0.8678625775 6.7476472161 1.0619868504
Al -4.3401797156 3.0666410058 7.4459145277
Al 7.8239583099 1.8382466581 1.0609773693
Al 4.3481852536 0.6074591571 5.3183312957
Al -2.6058416050 7.3656069378 2.1275852154
Al -0.8724634040 -3.0790149325 7.4541127408
Al -0.8668340968 2.4508526313 6.3813575493
Al 0.8697992788 -0.6212374139 5.3177074395
Al 6.0867059132 -2.4641018496 6.3861781139
Al 4.3476829482 2.4514793065 2.1270041167
Al 4.3453596930 7.9813585672 1.0632856461
Al -0.8641339919 4.2940160096 3.1806708091
Al 2.6094075151 5.5237881248 3.1924879195
Al 3.4780061828 -2.4645228071 4.2534793022
Al -1.7345177407 4.9028549793 -0.0008404008
Al 1.7442397885 2.4512376308 4.2507171849
Al 5.2159918908 7.3667403364 4.2577468855
Al -0.0028370613 0.0007453533 0.0014624368
Al 6.9568761263 2.4513328230 4.2522104807
Al 3.4733145743 4.9093119456 0.0046021722
Al -1.7330852162 4.9094540457 8.5107603084
O 7.5075288748 3.5448135803 0.6909828862
O -3.6106794657 6.6794224052 3.4206823185
O 3.3434293898 2.0700826218 5.2678623856
O 3.3442936532 -3.8529544832 8.3338909406
O 1.1766146360 -0.0943683626 6.9843208886
O -1.2621218361 4.1288130379 6.8069741827
O -3.9440500282 3.5381316372 5.7806631487
O 0.8439983150 -3.5349206599 7.4996131276
O 4.3758862880 3.5288586789 7.5003407681
O 4.3726445326 -2.6498090728 5.9580202798
O -0.4687473530 5.4962773570 4.4268562817
O -2.5769210452 4.0188453295 3.5591255169
O 4.6570298914 3.6278642230 0.8346522370
O 4.6577057005 6.2739810367 0.6909168064
O 3.0091558670 5.6878207415 6.8052442850
O 1.8794467913 3.8418781493 8.3329005473
O 5.3534857001 3.1379627645 3.4181995988
O 2.2130493863 4.3166178058 4.4313348682
O 4.3230131982 5.7989329898 3.5649817882
O -0.8918134375 1.3817019783 1.0100428661
O 7.5129238515 6.1888847103 0.8357805925
O -4.7399695413 6.2823050798 5.7875223060
O 4.0360795804 0.0759369721 6.9828458606
O 1.8765596945 -2.0830820545 5.2654797961
O -4.0289268457 1.3589527992 7.8150322246
O 7.0885949913 -1.7767997945 5.0912209310
O 0.1486988963 2.8326527826 3.2077847710
O 0.1348731412 8.7566976189 0.1751906292
O 2.2969254320 4.9887878171 1.5296449563
O 4.7413334055 0.7740357399 1.7031908173
O 7.4257555935 1.3648725048 2.7253363357
O 2.6316767393 8.4396264484 1.0107170013
O 1.6039732279 6.9850865553 3.2415661597
O -0.5446734655 4.8207898308 1.5187893155
O 8.2189340112 -1.3778170907 2.7274608059
O 2.6338275702 2.2699327169 2.5503309564
O -4.0268592569 -1.2909900428 7.6783113500
O -0.8447499966 -0.8967438691 4.9518075545
O 1.2652467388 0.5867172203 4.0782178985
O -1.8684408437 1.7667358488 5.0862225871
O 1.5961776646 1.0684387815 0.1880829885
O 0.4693664543 -0.7878757737 1.7045268561
O -1.2010653126 -1.3757187417 7.8452401269
O -1.1769830276 1.2734933949 7.6736182844
O 6.0618178007 0.8837624038 4.9462859223
O 3.9492781834 -0.5972007421 4.0782685631
O -0.8917912137 7.5502764746 2.5498560978
O 0.8445124902 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
Jürg Hutter
Jan 23, 2023, 3:40:40 AM1/23/23
to cp...@googlegroups.com
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...@googlegroups.com <cp...@googlegroups.com> on behalf of alberto <albesan...@gmail.com>
Sent: Friday, January 20, 2023 1:11 PM
To: cp2k
Subject: [CP2K:18355] Cell_Opt with PBE and PBE0
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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...@googlegroups.com <cp...@googlegroups.com> on behalf of alberto <albesan...@gmail.com>
Sent: Friday, January 20, 2023 1:11 PM
To: cp2k
Subject: [CP2K:18355] Cell_Opt with PBE and PBE0
You received this message because you are subscribed to the Google Groups "cp2k" group.
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alberto
Jan 24, 2023, 5:55:43 AM1/24/23
to cp2k
Thanks Juerg for your reply.
I will try the functional HSE06 as you suggest.
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
&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
&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.
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 .
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
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