[CP2K-user] [CP2K:19031] Terrible lattice constant of FCC copper from cell optimization
Jibiao Li
science.sweden at gmail.com
Thu Jun 29 10:36:21 UTC 2023
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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