Symmetry broken during Cell optimization of FCC copper

Jibiao Li

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Jun 22, 2023, 10:27:18 PM6/22/23

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Hi, all

I tried to test cp2k by optimizing FCC Cu with the setting "KEEP_SYMMETRY .TRUE.", but KEEP_SYMMETRY does not work at all. You see the lattice constants during the optimization, the calculation breaks the initial symmetry.

Something wrong with my input file？ What's the correct way to optimzie FCC Cu with the original space symmetry kept?

... ...

... ...

&GLOBAL
PROJECT FCC_Cu
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
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
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
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&QS
METHOD GPW
EPS_DEFAULT 1.0E-10
&END QS
&MGRID
CUTOFF 320
REL_CUTOFF 30
&END MGRID
&SCF
MAX_SCF 279
&DIAGONALIZATION .TRUE.
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING .TRUE.
ALPHA 0.5
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&END FORCE_EVAL

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

Jibiao Li

Chongqing, China

Jibiao Li

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Jun 23, 2023, 3:24:24 AM6/23/23

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Hi, all

I tried to perform Cell optimization using cp2k 2023.1 (see the input below), but it stopped and complained with the following error message.

*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ unknown subsection PARAMETERS of section PW_DFT *
* | *
* O/| *
* /| | *
* / \ input/input_parsing.F:185 *
*******************************************************************************

What's wrong with my input file?

Best

Jibiao Li

&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
&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 PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&END FORCE_EVAL
&MOTION
&CELL_OPT
MAX_ITER 200
OPTIMIZER CG
KEEP_SYMMETRY .TRUE.
&END CELL_OPT
&END MOTION

fabia...@gmail.com

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Jun 23, 2023, 10:03:41 AM6/23/23

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Hi Jibiao,

You did not give the initial symmetry in the input (should go to the &CELL section). That is why the KEEP_SYMMETRY does have no effect.

As for your second issue, did you compile cp2k with sirirus?

Cheers,

Fabian

Jibiao Li

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Jun 23, 2023, 7:05:59 PM6/23/23

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Hi Fabian,

I had compiled everything including sirius by running the script "./install_cp2k_toolchain.sh". You see everything was compiled:

jibiaoli@ubuntua:~/codes/cp2k/tools/toolchain$ ./install_cp2k_toolchain.sh
MPI is detected and it appears to be OpenMPI
Compiling with 104 processes for target native.
==================== Finding GCC from system paths ====================
path to gcc is /usr/bin/gcc
path to g++ is /usr/bin/g++
path to gfortran is /usr/bin/gfortran
Found include directory /usr/include
Step gcc took 0.00 seconds.
Step intel took 0.00 seconds.
==================== Getting proc arch info using OpenBLAS tools ====================
OpenBLAS detected LIBCORE = skylakex
OpenBLAS detected ARCH = x86_64
==================== Installing CMake ====================
cmake-3.25.1 is already installed, skipping it.
Step cmake took 0.00 seconds.
==================== Finding OpenMPI from system paths ====================
path to mpirun is /home/jibiaoli/codes/openmpi-4.1.5/bin/mpirun
path to mpicc is /home/jibiaoli/codes/openmpi-4.1.5/bin/mpicc
path to mpic++ is /home/jibiaoli/codes/openmpi-4.1.5/bin/mpic++
path to mpif90 is /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90
Step openmpi took 0.00 seconds.
WARNING: (/home/jibiaoli/codes/cp2k/tools/toolchain/scripts/stage2/install_mkl.sh, line 23) MKL FFTW3 interface is present, but FFTW library is needed for FFTW-MPI wrappers.
==================== Finding MKL from system paths ====================
MKLROOT is found to be /home/jibiaoli/intel/oneapi/mkl/2022.1.0
libm is found in ld search path
libdl is found in ld search path
Step mkl took 0.00 seconds.
==================== Installing FFTW ====================
fftw-3.3.10 is already installed, skipping it.
Step fftw took 0.00 seconds.
==================== Installing LIBINT ====================
libint-2.6.0 is already installed, skipping it.
Step libint took 1.00 seconds.
==================== Installing LIBXC ====================
libxc-6.0.0 is already installed, skipping it.
Step libxc took 0.00 seconds.
==================== Installing Libxsmm ====================
libxsmm-1.17 is already installed, skipping it.
Step libxsmm took 0.00 seconds.
Step scalapack took 0.00 seconds.
==================== Installing COSMA ====================
COSMA-2.6.2 is already installed, skipping it.
Step cosma took 0.00 seconds.
==================== Installing ELPA ====================
elpa-2022.11.001 is already installed, skipping it.
Step elpa took 0.00 seconds.
Step ptscotch took 0.00 seconds.
Step superlu took 1.00 seconds.
Step pexsi took 0.00 seconds.
Step quip took 0.00 seconds.
==================== Installing gsl ====================
gsl-2.7 is already installed, skipping it.
Step gsl took 0.00 seconds.
Step plumed took 0.00 seconds.
==================== Installing hdf5 ====================
hdf5-1.12.0 is already installed, skipping it.
Step hdf5 took 0.00 seconds.
==================== Installing libvdwxc ====================
libvdwxc-0.4.0 is already installed, skipping it.
Step libvdwxc took 0.00 seconds.
==================== Installing spglib ====================
spglib-1.16.2 is already installed, skipping it.
Step spglib took 0.00 seconds.
==================== Installing libvori ====================
libvori-220621 is already installed, skipping it.
Step libvori took 1.00 seconds.
Step libtorch took 0.00 seconds.
==================== Installing spfft ====================
SpFFT-1.0.6 is already installed, skipping it.
Step spfft took 0.00 seconds.
==================== Installing spla ====================
SpLA-1.5.4 is already installed, skipping it.
Step spla took 0.00 seconds.
==================== Installing SIRIUS ====================
sirius_dist-7.3.2 is already installed, skipping it.
Step sirius took 0.00 seconds.
==================== generating arch files ====================

It seems that subsections of PW_DFT can not be recognized. Need your help to resolve the problem.

Best

Jibiao Li

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