[CP2K:1436] UKS calculations with HCTH120 functional
Juerg Hutter
hut... at pci.uzh.ch
Fri Oct 10 12:59:22 UTC 2008
Hi
the LSD version of the HCTH functionals has apparently not
been implemented.
Sorry.
regards
Juerg
----------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
On Fri, 10 Oct 2008, tomfrigato wrote:
>
> Hi,
>
> I have problem running unresctricted DFT calculations with the HCTH120
> functional. I use the latest
> cp2k version and I see the same error using different compilers (g95
> and intel), so I guess that should not depend on the compilation.
>
> For example, the following input does not give any problem:
>
> &FORCE_EVAL
> METHOD Quickstep
> &DFT
> BASIS_SET_FILE_NAME GTH_BASIS_SETS
> &MGRID
> CUTOFF 280
> NGRIDS 5
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-12
> EXTRAPOLATION PS
> EXTRAPOLATION_ORDER 2
> &END QS
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-4
> MAX_SCF 20
> &OT
> MINIMIZER DIIS
> PRECONDITIONER FULL_ALL
> ENERGY_GAP 0.001
> &END
> &END SCF
> &XC
> &XC_FUNCTIONAL HCTH120
> &END XC_FUNCTIONAL
> &END XC
> &END DFT
> &SUBSYS
> &CELL
> ABC 5.0 5.0 5.0
> UNIT ANGSTROM
> &END CELL
> &COORD
> O 0.000000 0.000000 -0.065587
> H 0.000000 -0.757136 0.520545
> H 0.000000 0.757136 0.520545
> &END COORD
> &KIND H
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-HCTH120-q1
> &END KIND
> &KIND O
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-HCTH120-q6
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
> PROJECT H2O
> RUN_TYPE ENERGY_FORCE
> PRINT_LEVEL LOW
> &END GLOBAL
> &MOTION
> &MD
> ENSEMBLE NVE
> STEPS 1
> TIMESTEP 0.5
> TEMPERATURE 300.0
> &END MD
> &END MOTION
>
> but If I add one electron and switch to UKS:
>
> &FORCE_EVAL
> METHOD Quickstep
> &DFT
> CHARGE -1
> UKS
> BASIS_SET_FILE_NAME GTH_BASIS_SETS
> &MGRID
> CUTOFF 280
> NGRIDS 5
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-12
> EXTRAPOLATION PS
> EXTRAPOLATION_ORDER 2
> &END QS
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-4
> MAX_SCF 20
> &OT
> MINIMIZER DIIS
> PRECONDITIONER FULL_ALL
> ENERGY_GAP 0.001
> &END
> &END SCF
> &XC
> &XC_FUNCTIONAL HCTH120
> &END XC_FUNCTIONAL
> &END XC
> &END DFT
> &SUBSYS
> &CELL
> ABC 5.0 5.0 5.0
> UNIT ANGSTROM
> &END CELL
> &COORD
> O 0.000000 0.000000 -0.065587
> H 0.000000 -0.757136 0.520545
> H 0.000000 0.757136 0.520545
> &END COORD
> &KIND H
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-HCTH120-q1
> &END KIND
> &KIND O
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-HCTH120-q6
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
> PROJECT H2O_an
> RUN_TYPE ENERGY_FORCE
> PRINT_LEVEL LOW
> &END GLOBAL
> &MOTION
> &MD
> ENSEMBLE NVE
> STEPS 1
> TIMESTEP 0.5
> TEMPERATURE 300.0
> &END MD
> &END MOTION
>
> then I get the following output:
>
>
> **** **** ****** ** PROGRAM STARTED AT Fri Oct 10
> 14:44:02 2008
> ***** ** *** *** ** PROGRAM STARTED
> ON r204i0n8
> ** **** ****** PROGRAM STARTED
> BY
> ***** ** ** ** ** PROGRAM PROCESS
> ID 31650
> **** ** ******* ** PROGRAM STARTED IN /gfs1/work/
> bectomas/test
>
> CP2K| version string: CP2K version 2.0.0
> (Development Version)
> CP2K| is freely available from http://cp2k.berlios.de/
> CP2K| Program compiled at Fri Oct 10 11:59:14
> CEST 2008
> CP2K| Program compiled on
> bicegate1
> CP2K| Program compiled for Linux-
> x86-64-intel
> CP2K| Last CVS entry task_list_methods.F/1.23/Fri Oct 10
> 08:51:51 2008
> CP2K| Input file name
> H2O_an.inp
>
> GLOBAL| Force Environment
> number 1
> GLOBAL| Basis set file name
> GTH_BASIS_SETS
> GLOBAL| Potential file name
> POTENTIAL
> GLOBAL| MM Potential file name
> MM_POTENTIAL
> GLOBAL| Coordinate file name
> __STD_INPUT__
> GLOBAL| Method
> name CP2K
> GLOBAL| Project
> name H2O_an
> GLOBAL| Preferred FFT
> library FFTW3
> GLOBAL| Run type
> ENERGY_FORCE
> GLOBAL| All-to-all communication in single
> precision F
> GLOBAL| FFTs using library dependent
> lengths F
> GLOBAL| Global print
> level 1
> GLOBAL| Total number of message passing
> processes 1
> GLOBAL| Number of threads for this
> process 1
> GLOBAL| This output is from
> process 0
>
> WARNING : FFT library FFTW3 is not available Trying FFTSG as a
> default
>
> GENERATE| Preliminary Number of Bonds
> generated: 0
> GENERATE| Achieved consistency in connectivity generation.
> GENERATE| Number of Bonds
> generated: 0
> GENERATE| Preliminary Number of Bends
> generated: 0
> GENERATE| Number of Bends
> generated: 0
> GENERATE| Number of UB
> generated: 0
> GENERATE| Preliminary Number of Torsions
> generated: 0
> GENERATE| Number of Torsions
> generated: 0
> GENERATE| Number of Impropers
> generated: 0
> GENERATE| Number of 1-4 interactions
> generated: 0
>
> *** 14:44:02 WARNING in xc_derivatives:xc_functional_get_info
> err=-300 ***
> *** condition FAILED at line
> 186 ***
>
>
> *******************************************************************************
>
> *******************************************************************************
>
> **
> **
> ** ##### ##
> ## **
> ** ## ## ## ##
> ## **
> ** ## ## ##
> ###### **
> ** ## ## ## ## ## ##### ## ## #### ## #####
> ##### **
> ** ## ## ## ## ## ## ## ## ## ## ## ##
> ## ## **
> ** ## ## ## ## ## ## ## #### ### ## ######
> ###### **
> ** ## ### ## ## ## ## ## ## ## ## ##
> ## **
> ** ####### ##### ## ##### ## ## #### ## #####
> ## **
> ** ##
> ## **
>
> **
> **
> ** ... make the atoms
> dance **
>
> **
> **
> ** Copyright (C) by CP2K Developers Group (2000 -
> 2008) **
>
> **
> **
>
> *******************************************************************************
>
>
> SCF PARAMETERS Density
> guess: ATOMIC
>
> --------------------------------------------------------
>
> max_scf: 20
>
> max_scf_history: 0
>
> max_diis: 4
>
> --------------------------------------------------------
>
> eps_scf: 1.00E-04
>
> eps_scf_history: 0.00E+00
>
> eps_diis: 1.00E-01
>
> eps_eigval: 1.00E-05
>
> eps_jacobi: 0.00E+00
>
> jacobi_threshold: 1.00E-07
>
> --------------------------------------------------------
>
> p_mix: 0.40
> G-space mixing
> a: 1.00
> G-space mixing
> b: 0.00
>
> work_syevx: 1.00
> level_shift
> [a.u.]: 0.00
> added
> MOs 0 0
>
> --------------------------------------------------------
> No outer SCF
>
> 2D_MC| Monte Carlo annealing to optimize the distribution_2d
> 2D_MC| Number of
> moves 400000
> 2D_MC| Number of annealing
> cycles 10
> 2D_MC| Number of reduction steps per
> cycle 5
> 2D_MC| Reduction factor per step
> 0.8000000000
> 2D_MC| Termination tolerance
> 0.0200000000
> 2D_MC| Maximum temperature
> 0.5000000000
> 2D_MC| Swap probability
> 0.9000000000
> 2D_MC| Number of processor
> rows 1
> 2D_MC| Number of processor
> cols 1
> 2D_MC| Number of
> elements 3
> 2D_MC| Cost of optimal
> distribution 374
> 2D_MC| Cost of found
> distribution 374
> 2D_MC| Difference in
> percent 0
>
> Spin 1
>
> Number of electrons: 5
> Number of occupied orbitals: 5
>
> Spin 2
>
> Number of electrons: 4
> Number of occupied orbitals: 4
> Number of orbital functions: 23
>
> Number of independent orbital functions: 23
>
> Extrapolation method: initial_guess
>
>
> SCF WAVEFUNCTION OPTIMIZATION
>
> Step Update method Time Convergence
> Total energy
>
> -----------------------------------------------------------------------------
>
> ----------------------------------- OT
> --------------------------------------
>
> Allowing for rotations: F
> Optimizing orbital energies: F
> minimizer : DIIS : direct inversion
> in the iterative subspace
> using : - 7 diis vectors
> - safer DIIS on
> preconditioner : FULL_ALL : diagonalization, state
> selective
> precond_solver : DEFAULT
> stepsize : 0.15000000
> energy_gap : 0.00100000
> eps_taylor : 0.10000E-15
> max_taylor : 4
>
> ----------------------------------- OT
> --------------------------------------
>
> *** 14:44:02 WARNING in xc_derivatives:xc_functional_get_info
> err=-300 ***
> *** condition FAILED at line
> 186 ***
>
> *** 14:44:03 WARNING in xc_derivatives:xc_functional_eval err=-300
> ***
> *** condition FAILED at line 371
> ***
> *
> *** 14:44:03 ERRORL2 in pw_transfer processor 0 err=-300
> condition ***
> *** FAILED at line
> 614 ***
> *
>
> ===== Routine Calling Stack =====
>
> 9 xc_vxc_pw_create
> 8 qs_vxc_create
> 7 qs_ks_build_kohn_sham_matrix
> 6 qs_ks_update_qs_env
> 5 init_scf_loop
> 4 scf_env_do_scf
> 3 qs_energies
> 2 qs_forces
> 1 CP2K
> CP2K| condition FAILED at line 614
> CP2K| Abnormal program termination, stopped by process number 0
> abort:
>
>
> thanks
> tomaso
>
>
>
>
>
> >
>
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