[CP2K-user] [CP2K:20910] Pseudopotential optimization with BEEF-vdW?
'Logan Ritter' via cp2k
cp2k at googlegroups.com
Sun Nov 24 20:12:26 UTC 2024
Dear CP2K Users,
I was trying to do a pseudopotential optimization with the BEEF-vdW
functional, but it seems like non-local functionals aren't supported with
the ATOM code. (I have attached my input file and runlog in case I am wrong
about this.)
Is there a correction I need to make, or is another method for optimizing
pseudopotentials/basis sets with the BEEF-vdW functional possible?
Thank you for your time and consideration.
LR
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**** **** ****** ** PROGRAM STARTED AT 2024-11-24 14:43:48.109
***** ** *** *** ** PROGRAM STARTED ON c047n04
** **** ****** PROGRAM STARTED BY lritter
***** ** ** ** ** PROGRAM PROCESS ID 4002592
**** ** ******* ** PROGRAM STARTED IN /gpfs_common/share01/ssp/lritter/pp_o
pt
CP2K| version string: CP2K version 2023.2
CP2K| source code revision number: git:65cca6c
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi_f08 scalapack xsmm spglib
CP2K| mkl libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Oct 9 11:40:42 EDT 2023
CP2K| Program compiled on login02
CP2K| Program compiled for local
CP2K| Data directory path /usr/local/usrapps/ssp/cp2k-2023.2.intel/data
CP2K| Input file name Te.inp
GLOBAL| Method name ATOM
GLOBAL| Project name PROJECT
GLOBAL| Run type ENERGY_FORCE
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 1
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) Gold 6130 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197214896 197214896 197215056 197215015
MEMORY| MemFree 164547064 164547064 173932424 170275784
MEMORY| Buffers 16 16 16 16
MEMORY| Cached 5247880 3236132 5247880 4023941
MEMORY| Slab 1426928 1381016 1607792 1468158
MEMORY| SReclaimable 258284 190844 442708 296403
MEMORY| MemLikelyFree 170053244 168927456 177716888 174596145
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
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 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 16
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** ****** **** ****
** ** ****** ** ** ******
****** ** ** ** ** **
** ** ** **** ** **
University of Zurich
2009 - 2015
Version 0.0
Atomic Energy Calculation Tellurium [Te] Atomic number: 52
*******************************************************************************
************************** Calculate Reference States *************************
*******************************************************************************
METHOD | Restricted Kohn-Sham Calculation
METHOD | Relativistic Calculation using Douglas-Kroll 3rd order
FUNCTIONAL| ROUTINE=DEFAULT
FUNCTIONAL| LDA_C_PW:
FUNCTIONAL| [1] J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992), doi:
FUNCTIONAL| 10.1103/PhysRevB.45.13244
FUNCTIONAL| Optional external parameters:
FUNCTIONAL| * pp0
FUNCTIONAL| * pp1
FUNCTIONAL| * pp2
FUNCTIONAL| * a0
FUNCTIONAL| * a1
FUNCTIONAL| * a2
FUNCTIONAL| * alpha10
FUNCTIONAL| * alpha11
FUNCTIONAL| * alpha12
FUNCTIONAL| * beta10
FUNCTIONAL| * beta11
FUNCTIONAL| * beta12
FUNCTIONAL| * beta20
FUNCTIONAL| * beta21
FUNCTIONAL| * beta22
FUNCTIONAL| * beta30
FUNCTIONAL| * beta31
FUNCTIONAL| * beta32
FUNCTIONAL| * beta40
FUNCTIONAL| * beta41
FUNCTIONAL| * beta42
FUNCTIONAL| * fz20
FUNCTIONAL| {scale=0.600, spin-unpolarized}
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996)sx=0.000sc=0.400{spin unpolarized}
FUNCTIONAL| BEEF:
FUNCTIONAL| Wellendorff, J. et al., Phys. Rev. B 85, 235149 (2012) {LDA}
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ VDW_POTENTIAL not supported in ATOM code *
* | *
* O/| *
* /| | *
* / \ atom_electronic_structure.F:82 *
*******************************************************************************
===== Routine Calling Stack =====
4 calculate_atom
3 atom_pseudo_opt
2 atom_code
1 CP2K
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