[CP2K-user] [CP2K:18373] Cell_Opt with PBE and PBE0

Jürg Hutter hutter at chem.uzh.ch
Mon Jan 23 08:40:31 UTC 2023


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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of alberto <albesantonocito 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
  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

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