<div dir="ltr">Hi Fabian,<div><br></div><div>I had compiled everything including sirius by running the script "./install_cp2k_toolchain.sh". You see everything was compiled:</div><div><br></div><div>jibiaoli@ubuntua:~/codes/cp2k/tools/toolchain$ ./install_cp2k_toolchain.sh <br>MPI is detected and it appears to be OpenMPI<br>Compiling with 104 processes for target native.<br>==================== Finding GCC from system paths ====================<br>path to gcc is /usr/bin/gcc<br>path to g++ is /usr/bin/g++<br>path to gfortran is /usr/bin/gfortran<br>Found include directory /usr/include<br>Step gcc took 0.00 seconds.<br>Step intel took 0.00 seconds.<br>==================== Getting proc arch info using OpenBLAS tools ====================<br>OpenBLAS detected LIBCORE = skylakex<br>OpenBLAS detected ARCH = x86_64<br>==================== Installing CMake ====================<br>cmake-3.25.1 is already installed, skipping it.<br>Step cmake took 0.00 seconds.<br>==================== Finding OpenMPI from system paths ====================<br>path to mpirun is /home/jibiaoli/codes/openmpi-4.1.5/bin/mpirun<br>path to mpicc is /home/jibiaoli/codes/openmpi-4.1.5/bin/mpicc<br>path to mpic++ is /home/jibiaoli/codes/openmpi-4.1.5/bin/mpic++<br>path to mpif90 is /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90<br>Step openmpi took 0.00 seconds.<br>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.<br>==================== Finding MKL from system paths ====================<br>MKLROOT is found to be /home/jibiaoli/intel/oneapi/mkl/2022.1.0<br>libm is found in ld search path<br>libdl is found in ld search path<br>Step mkl took 0.00 seconds.<br>==================== Installing FFTW ====================<br>fftw-3.3.10 is already installed, skipping it.<br>Step fftw took 0.00 seconds.<br>==================== Installing LIBINT ====================<br>libint-2.6.0 is already installed, skipping it.<br>Step libint took 1.00 seconds.<br>==================== Installing LIBXC ====================<br>libxc-6.0.0 is already installed, skipping it.<br>Step libxc took 0.00 seconds.<br>==================== Installing Libxsmm ====================<br>libxsmm-1.17 is already installed, skipping it.<br>Step libxsmm took 0.00 seconds.<br>Step scalapack took 0.00 seconds.<br>==================== Installing COSMA ====================<br>COSMA-2.6.2 is already installed, skipping it.<br>Step cosma took 0.00 seconds.<br>==================== Installing ELPA ====================<br>elpa-2022.11.001 is already installed, skipping it.<br>Step elpa took 0.00 seconds.<br>Step ptscotch took 0.00 seconds.<br>Step superlu took 1.00 seconds.<br>Step pexsi took 0.00 seconds.<br>Step quip took 0.00 seconds.<br>==================== Installing gsl ====================<br>gsl-2.7 is already installed, skipping it.<br>Step gsl took 0.00 seconds.<br>Step plumed took 0.00 seconds.<br>==================== Installing hdf5 ====================<br>hdf5-1.12.0 is already installed, skipping it.<br>Step hdf5 took 0.00 seconds.<br>==================== Installing libvdwxc ====================<br>libvdwxc-0.4.0 is already installed, skipping it.<br>Step libvdwxc took 0.00 seconds.<br>==================== Installing spglib ====================<br>spglib-1.16.2 is already installed, skipping it.<br>Step spglib took 0.00 seconds.<br>==================== Installing libvori ====================<br>libvori-220621 is already installed, skipping it.<br>Step libvori took 1.00 seconds.<br>Step libtorch took 0.00 seconds.<br>==================== Installing spfft ====================<br>SpFFT-1.0.6 is already installed, skipping it.<br>Step spfft took 0.00 seconds.<br>==================== Installing spla ====================<br>SpLA-1.5.4 is already installed, skipping it.<br>Step spla took 0.00 seconds.<br>==================== Installing SIRIUS ====================<br><font color="#0000ff">sirius_dist-7.3.2 is already installed, skipping it.<br>Step sirius took 0.00 seconds.</font><br>==================== generating arch files ====================<br></div><div><br></div><div>It seems that subsections of PW_DFT can not be recognized. Need your help to resolve the problem.<br></div><div><br></div><div>Best</div><div><br></div><div>Jibiao Li</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 23 Jun 2023 at 22:03, <a href="mailto:fabia...@gmail.com">fabia...@gmail.com</a> <<a href="mailto:fabianducry@gmail.com">fabianducry@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi Jibiao,</div><div><br></div><div>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.<br></div><div><br></div><div>As for your second issue, did you compile cp2k with sirirus? <br></div><div><br></div><div>Cheers,</div><div>Fabian<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 23 June 2023 at 09:24:24 UTC+2 Jibiao Li wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi, all<div><br></div><div>I tried to perform Cell optimization using cp2k 2023.1 (see the input below), but it stopped and complained with the following error message.</div><div> <br></div><div> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ unknown subsection PARAMETERS of section PW_DFT *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ input/input_parsing.F:185 *<br> *******************************************************************************<br><div>What's wrong with my input file?</div><div><br></div><div>Best</div><div><br></div><div>Jibiao Li</div><div><br></div><div><br></div><div>&GLOBAL<br> PROJECT FCC_Copper</div></div><div><div><br> RUN_TYPE CELL_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL<br>&FORCE_EVAL<br></div></div><div><div> METHOD SIRIUS</div></div><div><div><br> STRESS_TENSOR ANALYTICAL<br> &SUBSYS<br> &CELL<br> A 3.61 0.00 0.00<br> B 0.00 3.61 0.00<br> C 0.00 0.00 3.61<br></div></div><div><div> SYMMETRY CUBIC</div></div><div><div><br> PERIODIC XYZ<br> &END CELL<br> &COORD<br> Cu 0.000 0.000 0.000<br> Cu 0.000 1.805 1.805<br> Cu 1.805 0.000 1.805<br> Cu 1.805 1.805 0.000<br> &END COORD<br> &KIND Cu<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q11<br> &END KIND<br> &END SUBSYS<br></div></div><div><div> &PW_DFT<br> &PARAMETERS<br> ELECTRONIC_STRUCTURE_METHOD pseudopotential<br> GK_CUTOFF 5.0<br> PW_CUTOFF 20.00<br> NUM_DFT_ITER 399<br> NGRIDK 10 10 10<br> &END PARAMETERS<br> &ITERATIVE_SOLVER<br> ENERGY_TOLERANCE 1e-5<br> NUM_STEPS 20<br> SUBSPACE_SIZE 4<br> &END ITERATIVE_SOLVER<br> &MIXER<br> BETA 0.3<br> TYPE BROYDEN2<br> &END MIXER<br> &END PW_DFT<br> &DFT</div></div><div><div><br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br>&END FORCE_EVAL<br>&MOTION<br> &CELL_OPT<br> MAX_ITER 200<br> OPTIMIZER CG<br> KEEP_SYMMETRY .TRUE.<br> &END CELL_OPT<br>&END MOTION<br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 23 June 2023 at 10:27:18 UTC+8 Jibiao Li wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi, all<div><br></div><div>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.</div><div><br></div><div>Something wrong with my input file？ What's the correct way to optimzie FCC Cu with the original space symmetry kept?</div><div><div><br></div><div>... ...</div><div><br><div> CELL| Volume [angstrom^3]: 46.639032<br> CELL| Vector a [angstrom]: 3.607 0.000 0.000 |a| = 3.607475<br> CELL| Vector b [angstrom]: -0.001 3.607 0.000 |b| = 3.607475<br> CELL| Vector c [angstrom]: 0.000 0.000 3.584 |c| = 3.583792<br> CELL| Angle (b,c), alpha [degree]: 90.000000<br> CELL| Angle (a,c), beta [degree]: 90.000000<br> CELL| Angle (a,b), gamma [degree]: 90.010923<br> CELL| Numerically orthorhombic: NO<br> CELL| Periodicity XYZ<br></div><div>... ...</div><div><br></div><div>&GLOBAL<br> PROJECT FCC_Cu<br> RUN_TYPE CELL_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD QS<br> STRESS_TENSOR ANALYTICAL<br> &SUBSYS<br> &CELL<br> A 3.61 0.00 0.00<br> B 0.00 3.61 0.00<br> C 0.00 0.00 3.61<br> PERIODIC XYZ<br> &END CELL<br> &COORD<br> Cu 0.000 0.000 0.000<br> Cu 0.000 1.805 1.805<br> Cu 1.805 0.000 1.805<br> Cu 1.805 1.805 0.000<br> &END COORD<br> &KIND Cu<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q11<br> &END KIND<br> &END SUBSYS<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME POTENTIAL<br> &QS<br> METHOD GPW<br> EPS_DEFAULT 1.0E-10<br> &END QS<br> &MGRID<br> CUTOFF 320<br> REL_CUTOFF 30<br> &END MGRID<br> &SCF<br> MAX_SCF 279<br> &DIAGONALIZATION .TRUE.<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING .TRUE.<br> ALPHA 0.5<br> METHOD DIRECT_P_MIXING<br> &END MIXING<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br>&END FORCE_EVAL<br><br>&MOTION<br> &CELL_OPT<br> MAX_ITER 200<br> OPTIMIZER CG<br> KEEP_SYMMETRY .TRUE.<br> &END CELL_OPT<br>&END MOTION<font color="#888888"><br></font></div></div></div><font color="#888888"><div><br></div><div>Jibiao Li</div><div>Chongqing, China</div></font></div>
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