Hello everyone,
I am having some errors with DFTB calculation and I am hoping to get some
pointers on how to solve this problem.
My input file is as follows:
DFTB GB minimization
&cntrl
imin =1,irest=0,
maxcyc=10000,ncyc=100,
ntpr=1,
ntb=0, cut=999.,
ntt=0,
ifqnt=1,
ntwx = 10,
igb=1
/
&qmmm
qmmask=':*'
qm_theory='DFTB',
tight_p_conv=0,
scfconv=1.0d-8,
qmcharge=0,
printcharges=0,
dftb_disper=0,
dftb_chg=0,
dftb_maxiter=70,
qmgb=2,
qmshake=0,
writepdb=1
/
I keep getting error messages like:
NSTEP ENERGY RMS GMAX NAME NUMBER
1879 -5.1187E+03 4.9065E-02 2.0210E-01 C2 19
BOND = 0.0000 ANGLE = 0.0000 DIHED =
0.0000
VDWAALS = 0.0000 EEL = 0.0000 EGB =
-33.5978
1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT =
0.0000
DFTBESCF= -5085.0779
QMMM SCC-DFTB: ***************************************************
QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
QMMM SCC-DFTB: ewevge: ier = 118 inner_scf_count= 1
QMMM SCC-DFTB: ***************************************************
QMMM SCC-DFTB: !!!! ============= WARNING ============= !!!!
QMMM SCC-DFTB: Convergence could not be achieved in this step.
QMMM SCC-DFTB: The calculation will continue, but energies and
QMMM SCC-DFTB: forces for this step will not be accurate.
QMMM SCC-DFTB: ***************************************************
QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
QMMM SCC-DFTB: ewevge: ier = 118 inner_scf_count= 2
QMMM SCC-DFTB: ***************************************************
which finally ends in NaNs in most cases.
Thanks for your advice.
Emmanuel
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Received on Mon Nov 14 2011 - 16:00:05 PST
