TURBOMOLE Users Forum
TURBOMOLE Modules => Riper => Topic started by: skundu07 on November 07, 2018, 06:31:14 PM
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Hi, I am doing Single Point Energy Calculation via RIPER. I have 48 metal atoms with an adsorbed moiety on top of that. I have auxiliary basis sets (auxbasis), basis and molecular orbitals (alpha, beta) defined and a coord file where first two layer of metal atoms are fixed. Following is my control file, where I have used RIPER with periodic lattice defined, matrix diagonalization on.
$title
$operating system unix
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$periodic 3
$lattice
8.38324586 0.00000000 0.00000000
0.00000000 11.17766115 0.00000000
0.00000000 0.00000000 20.92784999
$kpoints
nkpoints 3 3 1
$riper
thrints 1.0d-12
lenonly off
lchgprj on
sigma 0.20
northol 5
pqmatdiag on
pqsingtol 1.0d-8
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
c 1 \
basis =c def2-TZVP \
jbas =c def2-TZVP
o 2 \
basis =o def2-TZVP \
jbas =o def2-TZVP
pd 3-50 \
basis =pd ecp-28-mwb-TZVP \
ecp =pd ecp-28-mwb \
jbas =pd ecp-28-mwb-TZVP
$basis file=basis
$ecp file=basis
$rundimensions
dim(fock,dens)=1296396
natoms=50
nshell=550
nbf(CAO)=1608
dim(trafo[SAO<-->AO/CAO])=1916
rhfshells=2
nbf(AO)=1454
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a 1-450 ( 1 )
$beta shells
a 1-428 ( 1 )
$scfiterlimit 6000
$thize 0.10000000E-04
$thime 5
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$dft
functional b-p
gridsize m4
$scfconv 7
$scfdamp start=0.700 step=0.050 min=0.050
$scforbitalshift closedshell=0.3 automatic! 0.3
$ricore 500
$rij
$jbas file=auxbasis
$last step define
$end
But in my riper.out output file it is saying riper ended abnormally
+--------------------------------------------------+
| SCREENING OF BASIS FUNCTION PRODUCTS |
+--------------------------------------------------+
Threshold for shell products neglect: 0.1E-11
Tolerance for shell products extents: 0.1E-06
Number of {mu,nu,L} shell products: 2817642
Number of primitive basis function products: 3867397
+--------------------------------------------------+
| INITIAL ORBITALS/BANDS |
+--------------------------------------------------+
reading orbital data $uhfmo_alpha from file alpha
orbital characterization : expanded
reading orbital data $uhfmo_beta from file beta
orbital characterization : expanded
========================
internal module stack:
------------------------
riper
========================
Cholesky factorization failed in <ztritrn>... negative root
riper ended abnormally
Could anyone suggest me how to fix that?
Thanks
Subrata
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What Turbomole version do you use?
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Thanks Dr. Sierka for your reply. I am using turbomole 7.2.1 for my RIPER calculation.
Currently my jobs are running. I have made some modification is my control file $riper section-
$periodic 3
$lattice angs
8.38324586 0.00000000 0.00000000
0.00000000 11.17766115 0.00000000
0.00000000 0.00000000 20.92784999
$kpoints
nkpoints 4 4 1
$ricore 1000
$rij
$riper
lmaxmom 20
epsbext 1.0d-9
sigma 0.20
Thanks
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The reason for your troubles are diffuse basis functions. Turbomole version 7.3 includes automatic elimination of basis functions with small exponents. Please use the version 7.3 if you have access to it.
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Thanks Dr. Sierka for your reply.
I am using a structure which has 48 metal atoms and an adsorbed moiety (CO) on top of that. Following is my control file $riper section command-line for Single Point Energy Calculation via Turbomole.7.2.1.
$periodic 3
$lattice angs
8.38324586 0.00000000 0.00000000
0.00000000 11.17766115 0.00000000
0.00000000 0.00000000 20.92784999
$kpoints
nkpoints 4 4 1
$ricore 1000
$rij
$riper
lmaxmom 20
epsbext 1.0d-9
sigma 0.20
I am also using :
$scfiterlimit 6000
$scfconv 7
At first I gave run for 48 hours. But I noticed that only 46 scf iterations had completed within 48 hours and energy had not converged. I used default auxbasis, basis and mos file generated from "define" for my calculation and I did not perform any low spin calculation. Is there any way to make the calculation fast?
Thanks