UKS calculations with HCTH120 functional
tomfrigato
tomfr... at hotmail.com
Fri Oct 10 12:50:04 UTC 2008
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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