Error when running geo_opt
Eric Shamay
eric.... at gmail.com
Fri Aug 7 17:41:52 UTC 2009
Hello cp2k,
I'm running into trouble when trying to do a GEO_OPT run. I'm posting
the input file and the tail of the error produced down below. If
anyone has run into this type of problem before I'd appreciate your
insight.
****************************************** input file
**************************************
&FORCE_EVAL
METHOD Quickstep
&DFT
EXCITATIONS TDDFPT
LSD
&MGRID
CUTOFF 150
NGRIDS 4
REL_CUTOFF 40
&END MGRID
&QS
&END QS
&SCF
&OUTER_SCF
EPS_SCF 3.0E-5
&END OUTER_SCF
EPS_SCF 1.0E-5
MAX_SCF 200
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
SCF_GUESS ATOMIC
&OT T
MINIMIZER CG
PRECONDITIONER FULL_ALL
ENERGY_GAP 0.500 # make larger if poor initial guess on the
preconditioner
&END OT
&END SCF
&XC
&XC_GRID
XC_DERIV SPLINE2_SMOOTH
XC_SMOOTH_RHO NN10
&END XC_GRID
&XC_FUNCTIONAL BLYP
&PADE
&END PADE
&END XC_FUNCTIONAL
&END XC
&TDDFPT
INVERT_S Y
KERNEL Y
MAX_KV 60
NEV 3
OE_CORR NONE
PRECOND N
REORTHO 2
RES_ETYPE SINGLETS
RESTARTS 4
&END TDDFPT
BASIS_SET_FILE_NAME /home/eric/cp2k/tests/QS/GTH_BASIS_SETS
POTENTIAL_FILE_NAME /home/eric/cp2k/tests/QS/POTENTIAL
&END DFT
&SUBSYS
&CELL
ABC 15.0 10.0 10.0
PERIODIC XYZ
&END CELL
&COORD
C 1.344000 0.000000 0.000000
F 0.000000 0.000000 0.000000
F 1.344000 1.344000 0.000000
F 1.344000 -1.344000 0.000000
C 2.688000 0.000000 0.000000
F 2.688000 1.344000 0.000000
F 2.688000 -1.344000 0.000000
C 4.032000 0.000000 0.000000
F 4.032000 1.344000 0.000000
F 4.032000 -1.344000 0.000000
C 5.376000 0.000000 0.000000
F 5.376000 1.344000 0.000000
F 5.376000 -1.344000 0.000000
C 6.720000 0.000000 0.000000
F 6.720000 1.344000 0.000000
F 6.720000 -1.344000 0.000000
C 8.064000 0.000000 0.000000
F 8.064000 1.344000 0.000000
F 8.064000 -1.344000 0.000000
C 9.408000 0.000000 0.000000
F 9.408000 1.344000 0.000000
F 9.408000 -1.344000 0.000000
C 10.752000 0.000000 0.000000
F 10.752000 1.344000 0.000000
F 10.752000 -1.344000 0.000000
C 12.096000 0.000000 0.000000
H 12.096000 1.344000 0.000000
H 12.096000 -1.344000 0.000000
C 13.440000 0.000000 0.000000
H 13.440000 1.344000 0.000000
H 13.440000 -1.344000 0.000000
Si 14.500000 0.000000 0.000000
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q4
MASS 2.0
&END KIND
&KIND F
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q7
&END KIND
&KIND Si
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT_NAME pds-geo-opt
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
PREFERRED_FFT_LIBRARY FFTW
&END GLOBAL
*******************************************************************************************
******************************************* error output
*********************************
SCF PARAMETERS Density
guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
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 3.00E-05
max_scf 50
No outer loop optimization
step_size 5.00E-01
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 32
2D_MC| What do we minimize SMALLEST
MAXIMUM
2D_MC| Cost of optimal
distribution 219490
2D_MC| Cost of found
distribution 219490
2D_MC| Difference in
percent 0
*******************************************************************************
*** STARTING GEOMETRY
OPTIMIZATION ***
***
BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 84
Number of occupied orbitals: 84
Number of molecular orbitals: 84
Spin 2
Number of electrons: 83
Number of occupied orbitals: 83
Number of molecular orbitals: 83
Number of orbital functions: 652
Number of independent orbital functions: 652
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT
---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state
selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.50000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT
---------------------------------------
Step Update method Time Convergence Total
energy Change
------------------------------------------------------------------------------
*
*** 10:36:28 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
processor ***
*** 0 err=-300 condition FAILED at line
92 ***
*
===== Routine Calling Stack =====
10 cp_fm_cholesky_decompose
9 make_preconditioner_single
8 init_scf_loop
7 scf_env_do_scf
6 qs_energies_scf
5 qs_forces
4 cp_eval_at
3 geoopt_bfgs
2 cp_geo_opt
1 CP2K
CP2K| condition FAILED at line 92
CP2K| Abnormal program termination, stopped by process number 0
*******************************************************************************************
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