Hi
<span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; white-space: nowrap;">Jürg,</span><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; white-space: nowrap;"><br /></span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; white-space: nowrap;">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.</span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; white-space: nowrap;"><br /></span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; white-space: nowrap;">The lattice prior to the optimization: </span></font></div><div>lattice vectors<br /> a1 : 6.8219113397 0.0000000000 0.0000000000<br /> a2 : 0.0000000000 6.8219113397 0.0000000000<br /> a3 : 0.0000000000 0.0000000000 6.8219113397<font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; white-space: nowrap;"><br /></span></font></div><div><br /></div><div><br /></div><div><br /></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; white-space: nowrap;">The head of The output file: </span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; white-space: nowrap;"><br /></span></font></div><div> DBCSR| CPU Multiplication driver XSMM (U)<br /> DBCSR| Multrec recursion limit 512 (U)<br /> DBCSR| Multiplication stack size 1000 (D)<br /> DBCSR| Maximum elements for images UNLIMITED (U)<br /> DBCSR| Multiplicative factor virtual images 1 (U)<br /> DBCSR| Use multiplication densification T (D)<br /> DBCSR| Multiplication size stacks 3 (U)<br /> DBCSR| Use memory pool for CPU allocation F (U)<br /> DBCSR| Number of 3D layers SINGLE (U)<br /> DBCSR| Use MPI memory allocation F (U)<br /> DBCSR| Use RMA algorithm F (U)<br /> DBCSR| Use Communication thread T (U)<br /> DBCSR| Communication thread load 42 (D)<br /> DBCSR| MPI: My process id 0<br /> DBCSR| MPI: Number of processes 8<br /> DBCSR| OMP: Current number of threads 13<br /> DBCSR| OMP: Max number of threads 13<br /> DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)<br /><br />SIRIUS 7.3.2, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.3.2<br /><br /> **** **** ****** ** PROGRAM STARTED AT 2023-06-29 18:25:42.062<br /> ***** ** *** *** ** PROGRAM STARTED ON ubuntua<br /> ** **** ****** PROGRAM STARTED BY jibiaoli<br /> ***** ** ** ** ** PROGRAM PROCESS ID 333548<br /> **** ** ******* ** PROGRAM STARTED IN /home/jibiaoli/calc/test<br /><br /> CP2K| version string: CP2K version 2023.1<br /> CP2K| source code revision number: git:b888bd8<br /> CP2K| cp2kflags: omp fftw3 libxc pexsi elpa parallel scalapack cosma xsmm max_c<br /> CP2K| ontr=4 plumed2 spglib mkl sirius libvori libbqb libvdwxc<br /> CP2K| is freely available from https://www.cp2k.org/<br /> CP2K| Program compiled at 2023年 06月 28日 星期三 23:59:21 CST<br /> CP2K| Program compiled on ubuntua<br /> CP2K| Program compiled for Linux-intel-x86_64<br /> CP2K| Data directory path /home/jibiaoli/codes/cp2k-2023.1/data<br /> CP2K| Input file name copper.inp<br /> <br /> GLOBAL| Force Environment number 1<br /> GLOBAL| Basis set file name BASIS_SET<br /> GLOBAL| Potential file name POTENTIAL<br /> GLOBAL| MM Potential file name MM_POTENTIAL<br /> GLOBAL| Coordinate file name __STD_INPUT__<br /> GLOBAL| Method name CP2K<br /> GLOBAL| Project name FCC_Copper<br /> GLOBAL| Run type CELL_OPT<br /> GLOBAL| FFT library FFTW3<br /> GLOBAL| Diagonalization library ELPA<br /> GLOBAL| DGEMM library BLAS<br /> GLOBAL| Minimum number of eigenvectors for ELPA usage 16<br /> GLOBAL| Orthonormality check for eigenvectors DISABLED<br /> GLOBAL| Matrix multiplication library COSMA<br /> GLOBAL| All-to-all communication in single precision F<br /> GLOBAL| FFTs using library dependent lengths F<br /> GLOBAL| Grid backend AUTO<br /> GLOBAL| Global print level LOW<br /> GLOBAL| MPI I/O enabled T<br /> GLOBAL| Total number of message passing processes 8<br /> GLOBAL| Number of threads for this process 13<br /> GLOBAL| This output is from process 0<br /> GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default<br /> GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8171M CPU @ 2.30GHz<br /> GLOBAL| CPUID 1003<br /><br /> MEMORY| system memory details [Kb]<br /> MEMORY| rank 0 min max average<br /> MEMORY| MemTotal 98585440 98585440 98585440 98585440<br /> MEMORY| MemFree 57901124 57901124 57901124 57901124<br /> MEMORY| Buffers 521896 521896 521896 521896<br /> MEMORY| Cached 29522272 29522272 29522272 29522272<br /> MEMORY| Slab 2499004 2499004 2499004 2499004<br /> MEMORY| SReclaimable 1413276 1413276 1413276 1413276<br /> MEMORY| MemLikelyFree 89358568 89358568 89358568 89358568<br /><br /> <br /> GENERATE| Preliminary Number of Bonds generated: 0<br /> GENERATE| Achieved consistency in connectivity generation.<br /><br /> *******************************************************************************<br /> *******************************************************************************<br /> ** **<br /> ** #### ## ## #### ##### ##### #### ## #### ## ## ## #### **<br /> ** ## #### ## ## ## ### ##### ## ## ## # ## ## ## ## **<br /> ** #### ## # ## ## ## ##### ### ##### ## #### ## ## ## ##### **<br /> ** ## ####### ## ## ## ### ## ## ## # ## ##### ## **<br /> ** ## ## # ## #### ## ### #### ## ## # ## ##### #### **<br /> ** **<br /> ** SIRIUS: Domain specific library for electronic structure calculations **<br /> ** **<br /> *******************************************************************************<br /><br />SIRIUS version : 7.3.2<br />git hash : https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.3.2<br />git branch : release v7.3.2<br />build time : 2023-06-28 23:11:48<br />start time : Thu, 29 Jun 2023 18:25:42<br /><br />number of MPI ranks : 8<br />MPI grid : 1 1<br />maximum number of OMP threads : 13<br />number of MPI ranks per node : 8<br />page size (Kb) : 4<br />number of pages : 24646360<br />available memory (GB) : 94<br /><br />FFT context for density and potential<br />=====================================<br /> comm size : 8<br /> plane wave cutoff : 20.000000<br /> grid size : 48 48 48 total : 110592<br /> grid limits : -23 24 -23 24 -23 24<br /> number of G-vectors within the cutoff : 21466<br /> local number of G-vectors : 2672<br /> number of G-shells : 395<br /><br />FFT context for coarse grid<br />=====================================<br /> comm size : 1<br /> plane wave cutoff : 10.000000<br /> grid size : 24 24 24 total : 13824<br /> grid limits : -11 12 -11 12 -11 12<br /> number of G-vectors within the cutoff : 2689<br /> local number of G-vectors : 337<br /> number of G-shells : 100<br /><br />number of local G-vector blocks: 1<br /><br />Unit cell<br />--------------------------------------------------------------------------------<br />lattice vectors<br /><font color="#ff0000"> a1 : 6.8219113397 0.0000000000 0.0000000000 <br /> a2 : 0.0000000000 6.8219113397 0.0000000000 <br /> a3 : 0.0000000000 0.0000000000 6.8219113397 </font><br />reciprocal lattice vectors<br /> b1 : 0.9210300448 0.0000000000 0.0000000000 <br /> b2 : 0.0000000000 0.9210300448 0.0000000000 <br /> b3 : 0.0000000000 0.0000000000 0.9210300448 <br /><br />unit cell volume : 317.48134574 [a.u.^3]<br />1/sqrt(omega) : 0.05612300<br />MT volume : 0.000000 ( 0.00%)<br />IT volume : 317.481346 (100.00%)</div><div><br /></div><div><br /></div><div>&GLOBAL<br /> PROJECT FCC_Copper<br /> RUN_TYPE CELL_OPT<br /> PRINT_LEVEL LOW<br />&END GLOBAL<br /><br />&FORCE_EVAL<br /> METHOD SIRIUS<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 /> SYMMETRY CUBIC<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 /> POTENTIAL GTH-PBE-q11<br /> &END KIND<br /> &END SUBSYS<br /> &PW_DFT<br /> &CONTROL<br /> VERBOSITY 2<br /> &END CONTROL<br /> &PARAMETERS<br /> ELECTRONIC_STRUCTURE_METHOD pseudopotential<br /> GK_CUTOFF 5<br /> PW_CUTOFF 20<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<br /> &XC<br /> &XC_FUNCTIONAL<br /> &GGA_X_PBE<br /> &END GGA_X_PBE<br /> &GGA_C_PBE<br /> &END GGA_C_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 BFGS<br /> KEEP_SYMMETRY .TRUE.<br /> &END CELL_OPT<br />&END MOTION<br /><br /></div><div>Best</div><div><br /></div><div>Jibiao Li</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 29 June 2023 at 16:24:04 UTC+8 Jürg Hutter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>you are doing a plane wave calculation, so you don't have to specify a Gaussian basis set.
<br>However, the crucial parameter is now the PW cutoff. Make sure you have a reasonable value,
<br>either by testing or by comparing to literature.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Jibiao Li <<a href data-email-masked rel="nofollow">science...@gmail.com</a>>
<br>Sent: Thursday, June 29, 2023 3:23 AM
<br>To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>
<br>Subject: [CP2K:19024] Terrible lattice constant of FCC copper from cell optimization
<br>
<br>Hi all,
<br>
<br>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 ?
<br>
<br>*******************************************************************************
<br> *** GEOMETRY OPTIMIZATION COMPLETED ***
<br> *******************************************************************************
<br>
<br> Reevaluating energy at the minimum
<br>
<br> CELL| Volume [angstrom^3]: 19.962031
<br> CELL| Vector a [angstrom]: 2.713 0.000 0.000 |a| = 2.712699
<br> CELL| Vector b [angstrom]: 0.000 2.713 0.000 |b| = 2.712699
<br> CELL| Vector c [angstrom]: 0.000 0.000 2.713 |c| = 2.712699
<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]: 90.000000
<br> CELL| Requested initial symmetry: CUBIC
<br> CELL| Numerically orthorhombic: YES
<br> CELL| Periodicity XYZ
<br>
<br>
<br>&GLOBAL
<br> PROJECT FCC_Copper
<br> RUN_TYPE CELL_OPT
<br> PRINT_LEVEL LOW
<br>&END GLOBAL
<br>
<br>&FORCE_EVAL
<br> METHOD SIRIUS
<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> SYMMETRY CUBIC
<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> &PW_DFT
<br> &CONTROL
<br> VERBOSITY 2
<br> &END CONTROL
<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
<br> &XC
<br> &XC_FUNCTIONAL
<br> &GGA_X_PBE
<br> &END GGA_X_PBE
<br> &GGA_C_PBE
<br> &END GGA_C_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 BFGS
<br> KEEP_SYMMETRY .TRUE.
<br> &END CELL_OPT
<br>&END MOTION
<br>
<br>Best Regards
<br>
<br>Jibiao Li
<br>
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