[CP2K-user] Cell Optimization for Copper.

[Travis]

4
Lattice="3.62126264 0.0 0.0 0.0 3.62126264 0.0 0.0 0.0 3.62126264" 
Properties=species:S:1:pos:R:3:tags:I:1 spacegroup="F m -3 m" unit_cell=conventional 
pbc="T T T"
Cu       0.00000000       0.00000000       0.00000000        0
Cu       1.81063132       1.81063132       0.00000000        0
Cu       1.81063132       0.00000000       1.81063132        0
Cu       0.00000000       1.81063132       1.81063132        0

Use the above XYZ file (converted from CIF taken from Materials Project) 
and the input below. This should converge to roughly VASP criteria in a few 
optimization steps.

&GLOBAL
 PRINT_LEVEL LOW
 PROJECT_NAME Cu_mp-30_conventional_standard
 RUN_TYPE CELL_OPT
 EXTENDED_FFT_LENGTHS .TRUE.
 FFTW_PLAN_TYPE ESTIMATE
 PREFERRED_FFT_LIBRARY FFTW3
 &TIMINGS SILENT
  THRESHOLD 1e-08
 &END TIMINGS
&END GLOBAL

&MOTION
 &CELL_OPT
  KEEP_ANGLES .TRUE.
  EXTERNAL_PRESSURE 1 0 0 0 1 0 0 0 1
  PRESSURE_TOLERANCE 1e1
  MAX_ITER 400
  OPTIMIZER BFGS
  MAX_DR 5e-04
 &END CELL_OPT
 &PRINT
  &TRAJECTORY
   FORMAT XYZ
  &END TRAJECTORY
 &END PRINT
&END MOTION

&FORCE_EVAL
 METHOD QUICKSTEP
 STRESS_TENSOR ANALYTICAL
 &DFT
  UKS T
  CHARGE 0
  MULTIPLICITY 1
  BASIS_SET_FILE_NAME data/BASIS_MOLOPT
  POTENTIAL_FILE_NAME data/POTENTIAL
  WFN_RESTART_FILE_NAME Cu_mp-30_conventional_standard-RESTART.kp
  &MGRID
   CUTOFF 800
   NGRIDS 5
   RELATIVE_CUTOFF 50
  &END MGRID
  &QS
   EPS_DEFAULT 1.0E-12
   METHOD GPW
   EXTRAPOLATION USE_GUESS
  &END QS
  &SCF
   EPS_SCF 1e-06
   MAX_SCF 200
   SCF_GUESS RESTART
   ADDED_MOS  200
   &OUTER_SCF  F
    EPS_SCF 1e-06
    MAX_SCF 20
   &END OUTER_SCF
   &SMEAR  T
    METHOD  FERMI_DIRAC
    ELECTRONIC_TEMPERATURE     3.0000000000000000E+02
   &END SMEAR
   &MIXING  T
    METHOD  BROYDEN_MIXING
    ALPHA     4.0000000000000002E-01
    BETA     1.5000000000000000E+00
    NMIXING  5
    NBUFFER  8
   &END MIXING
  &END SCF
  &XC
   FUNCTIONAL_ROUTINE NEW
   DENSITY_CUTOFF 1.0e-12
   GRADIENT_CUTOFF 1.0e-12
   TAU_CUTOFF 1.0e-12
   &XC_FUNCTIONAL
    &PBE
     PARAMETRIZATION Orig
    &END PBE
   &END XC_FUNCTIONAL
   &XC_GRID
    USE_FINER_GRID  T
   &END XC_GRID
  &END XC
  &POISSON
   POISSON_SOLVER  PERIODIC
   PERIODIC  XYZ
  &END POISSON
 &KPOINTS
   SCHEME  MONKHORST-PACK  8  8  8
   FULL_GRID  .TRUE.
  &END KPOINTS
 &END DFT
 &SUBSYS
  &CELL
   ABC     3.621263     3.621263     3.621263
   ALPHA_BETA_GAMMA   90.000000  90.000000  90.000000
   PERIODIC XYZ
  &END CELL
  &KIND Cu
   BASIS_SET DZVP-MOLOPT-SR-GTH
   POTENTIAL GTH-PBE-q11
  &END KIND
  &TOPOLOGY
   COORD_FILE_FORMAT XYZ
   COORD_FILE_NAME Cu_mp-30_conventional_standard.xyz
   CONN_FILE_FORMAT off
  &END TOPOLOGY
 &END SUBSYS
&END FORCE_EVAL




On Thursday, August 15, 2019 at 3:35:17 PM UTC-3, Hasan Al-Mahayni wrote:
>
> Hi,
>
> Thanks for your reply, I tried both methods. 
> 1) For the Kpoint method, I get the following error: "GEOMETRY wrong or 
> EMAX_SPLINE too small!"
> 2)For MULTIPLE_UNIT_CELL what should I write after it (the "X Y Z" 
> section)? Should I start with 2 2 2? Also, do I put the same thing in both 
> TOPOLOGY and CELL section? I tried 2 2 2, and I get ' Cholesky decompose 
> failed: the matrix is not positive definite or ill-conditioned"
>
> Thanks,
> Hasan.
>
> On Wednesday, August 14, 2019 at 8:25:15 PM UTC-4, Hasan Al-Mahayni wrote:
>>
>> Hello all,
>>
>> I am fairly new to cp2k so I believe this issue is easily resolvable. My 
>> end goal is calculating adsorption energy of different molecules on copper 
>> surfaces (slab). However, the first step I need to do is optimize the cell 
>> parameters of copper(cell size). I know from materials project site that it 
>> is 3.62126 Angstroms. That is the configuration I start with and is 
>> attached by the name of "copper.xyz". The problem I am having is that 
>> when I run cell optimization on this (input file is "copper.inp"), I get 
>> the wrong results as the cell size shrinks (I get 3.4A). I think this is 
>> because of the vacuum between the copper cell and the simulation cell. My 
>> question is, what is the right way to set up the input file and especially 
>> the &CELL part. I started off by making the A B C cell size 10 A bigger 
>> than 3.62A, but that gives me the wrong result. If the A B C cell size is 
>> too small, I get an error saying geometry is wrong. Also, maybe GEO_OPT 
>> would be a more appropriate run type... I tried making supercell 2x2x2, 
>> 3x3x3, and 4x4x4 while keeping ABC cell size 10 A bigger every time, and 
>> the result gets closer to 3.62 but this method is not ideal as the system 
>> gets bigger and bigger and the calculation is more computationally 
>> expensive. Any ideas?
>>
>> Thanks,
>>
>> Hasan.
>>
>
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