Hi,
I am having trouble in running a RT-TDDFT calculation with water.
This is based on a tutorial found at [1].
Here is the input:
echo
start water
title "H2O"
geometry "system" units angstroms print xyz autosym
O 0.00000 -0.39574 0.00000
H -0.76347 0.20098 0.00000
H 0.76347 0.20098 0.00000
end
set geometry "system"
memory 2000 mb
dft
maxiter 100
grid fine
direct
end
# Absorption spectrum with Real-Time TDDFT
# using B3LYP/6-31G*/smd=water//B3LYP/6-31G*
# (see DOI: 10.1021/ct200137z and DOI: 10.1021/acs.jpclett.6b00282).
#
# We compute x, y, and z kick simulations with the following parameters:
# total time: 500.0 au = 12.095 fs
# time step: 0.2 au = 0.004838 fs
# field strength: 0.0001 au = 0.05142 V/nm
basis
* library 6-31G*
end
driver
maxiter 50
end
dft
xc B3LYP
end
task dft optimize
# task dft frequencies
cosmo
do_cosmo_smd true
solvent water
end
task dft energy
# task dft frequencies
unset rt_tddft:*
rt_tddft
tmax 500.0
dt 0.2
tag "kick_x"
field "kick"
type delta
polarization x
max 0.0001
end
excite "system" with "kick"
end
task dft rt_tddft
unset rt_tddft:*
rt_tddft
tmax 500.0
dt 0.2
tag "kick_y"
field "kick"
type delta
polarization y
max 0.0001
end
excite "system" with "kick"
end
task dft rt_tddft
unset rt_tddft:*
rt_tddft
tmax 500.0
dt 0.2
tag "kick_z"
field "kick"
type delta
polarization z
max 0.0001
end
excite "system" with "kick"
end
task dft rt_tddft
Everything works smoothly until the first task dft rt_tddft .
Here is the output from RT-TDDFT:
*************************
* Closed-shell RT-TDDFT *
*************************
****************************** WARNING ******************************
SCF did not converge previously--it is quite likely that
the starting density is not in the ground state
*********************************************************************
****************************** WARNING ******************************
Schwartz screening tolerance is similar to the Magnus interpolation
tolerance--this may cause problems with convergence. If
so, try loosening tol_interpol.
*********************************************************************
Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom.
-----------------------------------------------------------------------------------------
driverinitial 3 (100% ) 0 ( 0% ) 10.00 0.00 0.00 0.00
*system 3 (100% ) 19 (100% ) 10.00 0.00 0.00 -0.02
=============== Geometry Initialization ===============
Active geometry: "system"
No linear dependencies
Number of atomic orbitals = 19
Number of molecular orbitals = 19
=======================================================
System parameters
-----------------
No. atoms : 3
Wavefunction type : restricted
No. alpha electrons : 5
No. beta electrons : 5
Total no. electrons : 10
System charge : 0
2e integrals
------------
tol2e for real part of Fock matrix: 1.0000E-08
tol2e for imag part of Fock matrix: 1.0000E-10
Propagation parameters
----------------------
End time (tmax) : 5.0000E+02 au = 1.2095E+01 fs
Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs
No. time steps (nt) : 2500
Progagation method : 2nd order Magnus w/ self-consistent interpolation
Exponentiation method : Adaptive contractive power series
Tolerances
----------
Zero / comparison / check tolerance : 1.0000E-08
Series convergence tolerance : 1.0000E-10
Interpolation convergence tolerance : 1.0000E-07
Reqd no. zero terms in series : 3
Reqd no. zero terms in interpolation : 1
Output and checking parameters
------------------------------
Quantites to print : messages, dipole, field, energy, <S^2>
No. print points : 2500 (once every 1 time steps)
No. checks : 10 (once every 250 time steps)
No. restart points : 100 (once every 25 time steps)
Checking level : 1 (checkpoints only)
Profiling : No
Dipole and quadrupole matrices
------------------------------
Center of mass = ( 0.0000E+00, 0.0000E+00, -1.0153E-01)
norm[D_x] = 1.4391E+00
norm[D_y] = 1.0184E+00
norm[D_z] = 1.0184E+00
norm[Q_xx] = 3.6212E+00
norm[Q_xy] = 5.0919E-01
norm[Q_xz] = 1.3002E+00
norm[Q_yy] = 1.5501E+00
norm[Q_yz] = 4.6295E-01
norm[Q_zz] = 2.8298E+00
Applied fields
--------------
"kick"
Type : delta
Polarization : x
Field maximum : 1.0000E-04 au = 5.1421E-02 V/nm
Excitation rules
----------------
Excite geometry "system" with "kick"
Closed shell propagation
------------------------
****************************** WARNING ******************************
Starting movecs not specified--trying SCF output:
./water.movecs
*********************************************************************
File name : ./water.movecs
Job title : H2O
Basis set name : ao basis
SCF type : dft
Atomic orbitals : 19
Molecular orbitals : 19
Vector Occupation Eigenvalue [au]
--------------------------------------------
1 2.00 -1.91406328E+01
2 2.00 -9.98562901E-01
3 2.00 -5.14860740E-01
4 2.00 -3.83853656E-01
5 2.00 -3.02592866E-01
6 0.00 8.54131625E-02
7 0.00 1.72049059E-01
8 0.00 7.74796640E-01
9 0.00 8.50198696E-01
10 0.00 8.74323469E-01
11 0.00 8.89001705E-01
12 0.00 1.06049823E+00
13 0.00 1.19655008E+00
14 0.00 1.71740885E+00
15 0.00 1.73567783E+00
16 0.00 1.76590757E+00
17 0.00 2.27515280E+00
18 0.00 2.57191774E+00
19 0.00 3.54163434E+00
------------------------------------------------------------------------
zfock_cs_build: not working with symmetry 0
------------------------------------------------------------------------
zfock_cs_build: not working with symmetry 0
------------------------------------------------------------------------
zfock_cs_build: not working with symmetry 0
------------------------------------------------------------------------
------------------------------------------------------------------------
zfock_cs_build: not working with symmetry 0
------------------------------------------------------------------------
zfock_cs_build: not working with symmetry 0
------------------------------------------------------------------------
------------------------------------------------------------------------
zfock_cs_build: not working with symmetry 0
zfock_cs_build: not working with symmetry 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
zfock_cs_build: not working with symmetry 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
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This error has not yet been assigned to a category
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
------------------------------------------------------------------------
current input line :
74: task dft rt_tddft
------------------------------------------------------------------------
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This error has not yet been assigned to a category
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
------------------------------------------------------------------------
current input line :
0:
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This error has not yet been assigned to a category
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
current input line :
0:
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This error has not yet been assigned to a category
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
------------------------------------------------------------------------
current input line :
0:
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This error has not yet been assigned to a category
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
current input line :
0:
------------------------------------------------------------------------
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This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
0:
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This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
For further details see manual section: No section for this category
For further details see manual section: No section for this category
For further details see manual section: No section for this category
For further details see manual section: No section for this category
For further details see manual section: No section for this category
For further details see manual section: No section for this category
------------------------------------------------------------------------
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current input line :
0:
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This error has not yet been assigned to a category
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
Not only the error intrigues me, but what is the reason for the first and last warnings (repeated below)?
(****************************** WARNING ******************************
SCF did not converge previously--it is quite likely that
the starting density is not in the ground state
*********************************************************************
...
****************************** WARNING ******************************
Starting movecs not specified--trying SCF output:
./water.movecs
*********************************************************************
)
Does anybody know something about it?
All the best,
Felipe
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