[CP2K-user] [CP2K:19034] Terrible lattice constant of FCC copper from cell optimization
Jürg Hutter
hutter at chem.uzh.ch
Thu Jun 29 11:39:16 UTC 2023
Hi
where are these numbers from? To me 41 Ry for a 11 electron Cu PP seems very low.
According to the manual units for PW_CUTOFF and GK_CUTOFF are [a.u.^-1]
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 1:32 PM
To: cp2k at googlegroups.com
Subject: Re: [CP2K:19033] Terrible lattice constant of FCC copper from cell optimization
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<mailto: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<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Jibiao Li <science.sweden at gmail.com<mailto: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<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> on behalf of Jibiao Li <science... at gmail.com<mailto:science... at gmail.com>>
Sent: Thursday, June 29, 2023 3:23 AM
To: cp... at googlegroups.com<mailto: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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