[CP2K-user] [CP2K:19028] Terrible lattice constant of FCC copper from cell optimization

[Jürg Hutter]

Hi

you are doing a plane wave calculation, so you don't have to specify a Gaussian basis set.
However, the crucial parameter is now the PW cutoff. Make sure you have a reasonable value,
either by testing or by comparing to literature.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jibiao Li <science.sweden at gmail.com>
Sent: Thursday, June 29, 2023 3:23 AM
To: cp2k at googlegroups.com
Subject: [CP2K:19024] Terrible lattice constant of FCC copper from cell optimization

Hi all,

I got a terrible lattice constant (2.71) that is in significant disagreement with the experimental value (3.61). Something wrong with my input file ?

*******************************************************************************
 ***                    GEOMETRY OPTIMIZATION COMPLETED                      ***
 *******************************************************************************

                    Reevaluating energy at the minimum

 CELL| Volume [angstrom^3]:                                            19.962031
 CELL| Vector a [angstrom]:       2.713     0.000     0.000   |a| =     2.712699
 CELL| Vector b [angstrom]:       0.000     2.713     0.000   |b| =     2.712699
 CELL| Vector c [angstrom]:       0.000     0.000     2.713   |c| =     2.712699
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Requested initial symmetry:                                         CUBIC
 CELL| Numerically orthorhombic:                                             YES
 CELL| Periodicity                                                           XYZ


&GLOBAL
  PROJECT FCC_Copper
  RUN_TYPE CELL_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
  METHOD SIRIUS
  STRESS_TENSOR ANALYTICAL
  &SUBSYS
    &CELL
      A 3.61 0.00 0.00
      B 0.00 3.61 0.00
      C 0.00 0.00 3.61
      SYMMETRY CUBIC
      PERIODIC XYZ
    &END CELL
    &COORD
      Cu   0.000 0.000 0.000
      Cu   0.000 1.805 1.805
      Cu   1.805 0.000 1.805
      Cu   1.805 1.805 0.000
    &END COORD
    &KIND Cu
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q11
    &END KIND
  &END SUBSYS
  &PW_DFT
    &CONTROL
       VERBOSITY 2
    &END CONTROL
    &PARAMETERS
       ELECTRONIC_STRUCTURE_METHOD  pseudopotential
       GK_CUTOFF 5.0
       PW_CUTOFF 20.00
       NUM_DFT_ITER 399
       NGRIDK 10 10 10
    &END PARAMETERS
    &ITERATIVE_SOLVER
       ENERGY_TOLERANCE 1e-5
       NUM_STEPS 20
       SUBSPACE_SIZE 4
    &END ITERATIVE_SOLVER
    &MIXER
       BETA 0.3
       TYPE BROYDEN2
    &END MIXER
  &END PW_DFT
  &DFT
    &XC
      &XC_FUNCTIONAL
        &GGA_X_PBE
        &END GGA_X_PBE
        &GGA_C_PBE
        &END GGA_C_PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
&END FORCE_EVAL

&MOTION
  &CELL_OPT
    MAX_ITER 200
    OPTIMIZER BFGS
    KEEP_SYMMETRY .TRUE.
  &END CELL_OPT
&END MOTION

Best Regards

Jibiao Li

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