[CP2K-user] [CP2K:16263] error when using surface dipole correction in geometry optimization
'zhang yipu' via cp2k
cp2k at googlegroups.com
Thu Nov 18 09:14:56 UTC 2021
Dear all:
It's ok that I used the surface dipole correction when geometric
optimization for pure ceria (1 1 1) surface, however, there is an error
when I put a single atom Pd on the surface.
[image: 1.png]
Any help would be very much appreciated!!!
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/8a0738f5-7533-49d6-aa9c-964bf0e0e14dn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211118/0e34b0dd/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1.png
Type: image/png
Size: 5340 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211118/0e34b0dd/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CeO2single.xyz
Type: chemical/x-xyz
Size: 9877 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211118/0e34b0dd/attachment.xyz>
-------------- next part --------------
SIRIUS 7.0.0, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.0.0
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 18
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-11-17 21:03:46.562
***** ** *** *** ** PROGRAM STARTED ON master
** **** ****** PROGRAM STARTED BY zyp
***** ** ** ** ** PROGRAM PROCESS ID 162665
**** ** ******* ** PROGRAM STARTED IN /public/home/zyp/postgraduate3/1116_1
10_7layer/pd42_surface
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spgli
CP2K| b mkl sirius libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sun May 30 09:33:47 CST 2021
CP2K| Program compiled on master
CP2K| Program compiled for local
CP2K| Data directory path /public/software/cp2k-8.1/data
CP2K| Input file name ceo2cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Potential file name ./POTENIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name ./CeO2single.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name ceria-01
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 18
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8171M CPU @ 2.60GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196513016 196512976 196513016 196512996
MEMORY| MemFree 82003160 73063004 82003160 77533082
MEMORY| Buffers 1080 212 1080 646
MEMORY| Cached 14846864 14846864 28652420 21749642
MEMORY| Slab 1286164 974176 1286164 1130170
MEMORY| SReclaimable 705916 590648 705916 648282
MEMORY| MemLikelyFree 97557020 97557020 102306284 99931652
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 254
- Shell sets: 590
- Shells: 2366
- Primitive Cartesian functions: 2028
- Cartesian basis functions: 9468
- Spherical basis functions: 7946
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 30
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-07
max_scf 20
No outer loop optimization
step_size 5.00E-01
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 1026
Number of occupied orbitals: 1026
Number of molecular orbitals: 1026
Spin 2
Number of electrons: 1026
Number of occupied orbitals: 1026
Number of molecular orbitals: 1026
Number of orbital functions: 7946
Number of independent orbital functions: 7946
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ No suitable data field *
* | *
* O/| *
* /| | *
* / \ pw/pw_methods.F:875 *
*******************************************************************************
===== Routine Calling Stack =====
13 pw_axpy
12 calc_dipsurf_potential
11 qs_ks_build_kohn_sham_matrix
10 rebuild_ks_matrix
9 qs_ks_update_qs_env
8 init_scf_loop
7 scf_env_do_scf
6 qs_energies
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_geo_opt
1 CP2K
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ceo2cp2k.inp
Type: chemical/x-gamess-input
Size: 2216 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211118/0e34b0dd/attachment.inp>
More information about the CP2K-user
mailing list