[CP2K-user] [CP2K:19033] Terrible lattice constant of FCC copper from cell optimization
Jibiao Li
science.sweden at gmail.com
Thu Jun 29 11:32:59 UTC 2023
Hi Jürg,
For cell optimization for lattice constants, 500 eV or 41 Ry is sufficient.
The problem is how should I convert eV or Ry to the unit of PW_CUTOFF.
May I get an answer for it?
Best
Jibiao Li
On Thu, 29 Jun 2023 at 19:12, Jürg Hutter <hutter at chem.uzh.ch> wrote:
> Hi
>
> removing the basis doesn't change the calculation (in this case).
> The SIRIUS output is in Bohr (6.82) the input was in Angstrom (3.61).
>
> Have you investigated if these parameters are adequate for your
> system/pseudopotential?
>
> GK_CUTOFF 5
> PW_CUTOFF 20
> NGRIDK 10 10 10
>
> 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 12:36 PM
> To: cp2k
> Subject: Re: [CP2K:19031] Terrible lattice constant of FCC copper from
> cell optimization
>
> Hi Jürg,
>
> I have removed basis set and found that the problem remains. A difficult
> thing hard to understand : Why a different value (6.8219113397) was taken
> in the very beginning of the calculations? There must be somthing hard to
> understand.
>
> The lattice prior to the optimization:
> lattice vectors
> a1 : 6.8219113397 0.0000000000 0.0000000000
> a2 : 0.0000000000 6.8219113397 0.0000000000
> a3 : 0.0000000000 0.0000000000 6.8219113397
>
>
>
> The head of The output file:
>
> DBCSR| CPU Multiplication driver
> XSMM (U)
> DBCSR| Multrec recursion limit
> 512 (U)
> DBCSR| Multiplication stack size
> 1000 (D)
> DBCSR| Maximum elements for images
> UNLIMITED (U)
> DBCSR| Multiplicative factor virtual images
> 1 (U)
> DBCSR| Use multiplication densification
> T (D)
> DBCSR| Multiplication size stacks
> 3 (U)
> DBCSR| Use memory pool for CPU allocation
> F (U)
> DBCSR| Number of 3D layers
> SINGLE (U)
> DBCSR| Use MPI memory allocation
> F (U)
> DBCSR| Use RMA algorithm
> F (U)
> DBCSR| Use Communication thread
> T (U)
> DBCSR| Communication thread load
> 42 (D)
> DBCSR| MPI: My process id
> 0
> DBCSR| MPI: Number of processes
> 8
> DBCSR| OMP: Current number of threads
> 13
> DBCSR| OMP: Max number of threads
> 13
> DBCSR| Split modifier for TAS multiplication algorithm
> 1.0E+00 (U)
>
> SIRIUS 7.3.2, git hash:
> https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.3.2
>
> **** **** ****** ** PROGRAM STARTED AT 2023-06-29
> 18:25:42.062
> ***** ** *** *** ** PROGRAM STARTED ON
> ubuntua
> ** **** ****** PROGRAM STARTED BY
> jibiaoli
> ***** ** ** ** ** PROGRAM PROCESS ID
> 333548
> **** ** ******* ** PROGRAM STARTED IN
> /home/jibiaoli/calc/test
>
> CP2K| version string: CP2K version
> 2023.1
> CP2K| source code revision number:
> git:b888bd8
> CP2K| cp2kflags: omp fftw3 libxc pexsi elpa parallel scalapack cosma xsmm
> max_c
> CP2K| ontr=4 plumed2 spglib mkl sirius libvori libbqb libvdwxc
> CP2K| is freely available from
> https://www.cp2k.org/
> CP2K| Program compiled at 2023年 06月 28日 星期三 23:59:21 CST
> CP2K| Program compiled on
> ubuntua
> CP2K| Program compiled for
> Linux-intel-x86_64
> CP2K| Data directory path
> /home/jibiaoli/codes/cp2k-2023.1/data
> CP2K| Input file name
> copper.inp
>
> GLOBAL| Force Environment number
> 1
> GLOBAL| Basis set file name
> BASIS_SET
> GLOBAL| Potential file name
> POTENTIAL
> GLOBAL| MM Potential file name
> MM_POTENTIAL
> GLOBAL| Coordinate file name
> __STD_INPUT__
> GLOBAL| Method name
> CP2K
> GLOBAL| Project name
> FCC_Copper
> GLOBAL| Run type
> CELL_OPT
> GLOBAL| FFT library
> FFTW3
> GLOBAL| Diagonalization library
> ELPA
> GLOBAL| DGEMM library
> BLAS
> GLOBAL| Minimum number of eigenvectors for ELPA usage
> 16
> GLOBAL| Orthonormality check for eigenvectors
> DISABLED
> GLOBAL| Matrix multiplication library
> COSMA
> GLOBAL| All-to-all communication in single precision
> F
> GLOBAL| FFTs using library dependent lengths
> F
> GLOBAL| Grid backend
> AUTO
> GLOBAL| Global print level
> LOW
> GLOBAL| MPI I/O enabled
> T
> GLOBAL| Total number of message passing processes
> 8
> GLOBAL| Number of threads for this process
> 13
> GLOBAL| This output is from process
> 0
> GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE)
> default
> GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8171M CPU @
> 2.30GHz
> GLOBAL| CPUID
> 1003
>
> MEMORY| system memory details [Kb]
> MEMORY| rank 0 min max
> average
> MEMORY| MemTotal 98585440 98585440 98585440
> 98585440
> MEMORY| MemFree 57901124 57901124 57901124
> 57901124
> MEMORY| Buffers 521896 521896 521896
> 521896
> MEMORY| Cached 29522272 29522272 29522272
> 29522272
> MEMORY| Slab 2499004 2499004 2499004
> 2499004
> MEMORY| SReclaimable 1413276 1413276 1413276
> 1413276
> MEMORY| MemLikelyFree 89358568 89358568 89358568
> 89358568
>
>
> GENERATE| Preliminary Number of Bonds generated:
> 0
> GENERATE| Achieved consistency in connectivity generation.
>
>
> *******************************************************************************
>
> *******************************************************************************
> **
> **
> ** #### ## ## #### ##### ##### #### ## #### ## ## ##
> #### **
> ** ## #### ## ## ## ### ##### ## ## ## # ## ## ## ##
> **
> ** #### ## # ## ## ## ##### ### ##### ## #### ## ## ##
> ##### **
> ** ## ####### ## ## ## ### ## ## ## # ## #####
> ## **
> ** ## ## # ## #### ## ### #### ## ## # ## #####
> #### **
> **
> **
> ** SIRIUS: Domain specific library for electronic structure
> calculations **
> **
> **
>
> *******************************************************************************
>
> SIRIUS version : 7.3.2
> git hash :
> https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.3.2
> git branch : release v7.3.2
> build time : 2023-06-28 23:11:48
> start time : Thu, 29 Jun 2023 18:25:42
>
> number of MPI ranks : 8
> MPI grid : 1 1
> maximum number of OMP threads : 13
> number of MPI ranks per node : 8
> page size (Kb) : 4
> number of pages : 24646360
> available memory (GB) : 94
>
> FFT context for density and potential
> =====================================
> comm size : 8
> plane wave cutoff : 20.000000
> grid size : 48 48 48 total : 110592
> grid limits : -23 24 -23 24 -23 24
> number of G-vectors within the cutoff : 21466
> local number of G-vectors : 2672
> number of G-shells : 395
>
> FFT context for coarse grid
> =====================================
> comm size : 1
> plane wave cutoff : 10.000000
> grid size : 24 24 24 total : 13824
> grid limits : -11 12 -11 12 -11 12
> number of G-vectors within the cutoff : 2689
> local number of G-vectors : 337
> number of G-shells : 100
>
> number of local G-vector blocks: 1
>
> Unit cell
>
> --------------------------------------------------------------------------------
> lattice vectors
> a1 : 6.8219113397 0.0000000000 0.0000000000
> a2 : 0.0000000000 6.8219113397 0.0000000000
> a3 : 0.0000000000 0.0000000000 6.8219113397
> reciprocal lattice vectors
> b1 : 0.9210300448 0.0000000000 0.0000000000
> b2 : 0.0000000000 0.9210300448 0.0000000000
> b3 : 0.0000000000 0.0000000000 0.9210300448
>
> unit cell volume : 317.48134574 [a.u.^3]
> 1/sqrt(omega) : 0.05612300
> MT volume : 0.000000 ( 0.00%)
> IT volume : 317.481346 (100.00%)
>
>
> &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
> POTENTIAL GTH-PBE-q11
> &END KIND
> &END SUBSYS
> &PW_DFT
> &CONTROL
> VERBOSITY 2
> &END CONTROL
> &PARAMETERS
> ELECTRONIC_STRUCTURE_METHOD pseudopotential
> GK_CUTOFF 5
> PW_CUTOFF 20
> 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
>
> Jibiao Li
> On Thursday, 29 June 2023 at 16:24:04 UTC+8 Jürg Hutter wrote:
> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Jibiao
> Li <science... at gmail.com>
> Sent: Thursday, June 29, 2023 3:23 AM
> To: cp... 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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