[CPMD-list] BO-MD starting problem after successful WFO

[Vladimir Stegailov]

Dear colleagues,

I am trying to do BO-MD of 32 atom system (non-perfect fcc aluminum crystal in 3D pbc).
First I make a wave function optimization. Then I use the resulting restart file to begin MD.
The WFO goes fine. However at the very beginning of the BO-MD stage the diagonalization fails.
Program stops after a lot of "FRIESNER_C| EIGENVECTOR ...  IS VERY BAD!" messages.
It seems strange to me. I expected that starting from a previously optimized w.f. there should be no diagonalization problems at least during several MD steps. 
Please could you give any advice.

My WFO and BO-MD scripts are below.

Thank you.

Vladimir

&INFO

WFO

&END

&CPMD

FILEPATH

/home/stegailov/work/cpmd/nose/

OPTIMIZE WAVEFUNCTION

FREE ENERGY FUNCTIONAL

LANCZOS DIAGONALISATION 

LANCZOS PARAMETERS

50 8 15 1.D-18

TROTTER FACTOR

0.001

BOGOLIUBOV CORRECTION OFF 

GRAM-SCHMIDT ORTHOGONALISATION

CONVERGENCE ORBITALS

1.D-6

MAXSTEP

5000

BROYDEN MIXING

0.15 200 0.01 0 8

ALEXANDER MIXING

1.1 

ELECTRON TEMPERATURE

1000.

COMPRESS WRITE32

RHOOUT

&END

&SYSTEM

POINT GROUP

AUTO

SYMMETRY

1

CELL

8.064 1.0 1.0 0.0 0.0 0.0 (8.064=2*4.032, 4.032A is the eq lattice const of Al)

CUTOFF

8.000

ANGSTROMS

STATES

90

SCALE

TESR

1

KPOINTS MONKHORST-PACK FULL

2 2 2 

&END

&ATOMS

*AL_SGS KLEINMAN-BYLANDER

LMAX=D

32

0.0178998 -0.0197471 0.0145112

....

0.500011 0.750491 0.756745


VELOCITIES

32 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32

-5.10982 0.101812 -1.43574

....

7.04835 2.96887 2.84766

END VELOCITIES

&END

&BASIS

PSEUDO AO 2

0 1 

&END

&DFT

NEWCODE

&END





&INFO

BO-MD

&END

&CPMD

FILEPATH

/home/stegailov/work/cpmd/nose/

RESTART WAVEFUNCTION OCCUPATION COORDINATES VELOCITIES KPOINTS

MOLECULAR DYNAMICS BO

FREE ENERGY FUNCTIONAL

LANCZOS DIAGONALISATION 

LANCZOS PARAMETERS N=5

50 8 15 1.D-9

0.05 1.D-9

0.01 1.D-13

0.0025 1.D-16

0.001 1.D-18

TROTTER FACTOR

0.001

BOGOLIUBOV CORRECTION OFF 

GRAM-SCHMIDT ORTHOGONALISATION

CONVERGENCE ORBITALS

1.D-4

MAXSTEP

100

BROYDEN MIXING

0.15 200 0.01 0 8

ALEXANDER MIXING

1.1 

TEMPERATURE

1000.

ELECTRON TEMPERATURE

1000.

TIMESTEP

100

STORE

100

TRAJECTORY XYZ

COMPRESS WRITE32

ELECTROSTATIC POTENTIAL

RHOOUT

&END

&SYSTEM

POINT GROUP

AUTO

SYMMETRY

1

CELL

8.064 1.0 1.0 0.0 0.0 0.0 (8.064=2*4.032, 4.032A is the eq lattice const of Al)

CUTOFF

8.000

ANGSTROMS

STATES

90

SCALE

TESR

1

KPOINTS MONKHORST-PACK FULL

2 2 2 

&END

&ATOMS

*AL_SGS KLEINMAN-BYLANDER

LMAX=D

32

0.0178998 -0.0197471 0.0145112

....

0.500011 0.750491 0.756745


VELOCITIES

32 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32

-5.10982 0.101812 -1.43574

....

7.04835 2.96887 2.84766

END VELOCITIES

&END

&BASIS

PSEUDO AO 2

0 1 

&END

&DFT

NEWCODE

&END
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