Skip to first unread message
Jae Eun Lee
Mar 10, 2021, 10:46:57 PM3/10/21
to NWChem Forum
Dear nwchem community,
Hi all, I am relatively new to nwchem and I would like to ask you a couple of questions regarding restart directive and optimization steps.
I have been trying to use restart to finish dft optimization which did not finish within the walltime but I wonder whether restart directive overwrites .db and .movecs files once restart optimization has been converged. (I wonder whether .db and .movecs contain information about the final geometry).
And is it a good practice if I use restart again to calculate freq and dplot from .db file or should I make a new input file to just calculate freq and dplot by using the optimized xyz geometry.
I would appreciate if anyone could guide me on this.
Thank you
Here are my inputs
Initial Input
echo
start IDFBR_01_HSE06_6-31g**_opt
title "IDFBR_01_HSE06_6-31g(d,p)_opt"
memory total 100000 mb
geometry IDFBR units angstroms print xyz nocenter noautosym
C -4.72857 2.02370 -0.74840
C -3.34570 1.97051 -0.82752
C -2.67563 0.86309 -0.31425
C -3.39838 -0.18618 0.27484
C -4.77547 -0.13556 0.34255
C -5.46574 0.97445 -0.17554
H -5.25379 2.88496 -1.13996
H -5.33144 -0.93440 0.82450
C -6.93236 1.00384 -0.13546
C -7.68621 2.20913 0.04510
C -7.68405 -0.14855 -0.26680
C -9.13010 2.18101 0.08959
C -9.09230 -0.17750 -0.22565
H -7.16823 -1.08623 -0.44184
C -9.86493 0.95716 -0.05199
H -9.56723 -1.14299 -0.35460
N -9.67422 3.37888 0.28147
N -7.18764 3.43430 0.21365
S -8.44911 4.43844 0.39741
C -11.30048 1.01372 -0.00567
H -11.72924 2.00589 0.11806
C -12.21585 0.02370 -0.08853
C -13.65901 0.33948 -0.01347
O -14.15262 1.43328 0.12231
N -14.41585 -0.83319 -0.12721
S -11.99650 -1.70097 -0.27648
C -13.73481 -2.00551 -0.26531
C -15.87333 -0.76559 -0.06204
H -16.14855 0.20460 -0.47908
H -16.25655 -1.55893 -0.70570
C -16.39017 -0.91306 1.35853
H -17.48146 -0.85347 1.35964
H -16.10202 -1.87880 1.77950
H -16.00593 -0.11455 1.99724
S -14.35847 -3.51287 -0.41310
H -2.80095 2.78964 -1.28576
C -1.25568 0.54606 -0.24608
C -1.11078 -0.69993 0.39233
C -2.46366 -1.26872 0.78494
C -0.14510 1.26234 -0.69569
C 0.14204 -1.25196 0.59199
C 1.25261 -0.53567 0.14242
C 2.67256 -0.85265 0.21068
C 1.10772 0.71031 -0.49603
C 3.34263 -1.96000 0.72410
C 3.39532 0.19661 -0.37842
C 2.46060 1.27908 -0.88867
C 4.72552 -2.01311 0.64514
H 2.79787 -2.77913 1.18234
C 4.77242 0.14603 -0.44602
C 5.46270 -0.96388 0.07227
H 5.25074 -2.87432 1.03681
H 5.32838 0.94484 -0.92803
C 6.92932 -0.99320 0.03238
C 7.68328 -2.19850 -0.14777
C 7.68093 0.15927 0.16340
C 9.12718 -2.17031 -0.19197
N 7.18481 -3.42371 -0.31631
C 9.08918 0.18832 0.12232
H 7.16504 1.09702 0.33788
C 9.86192 -0.94640 -0.05044
N 9.67140 -3.36816 -0.38360
S 8.44637 -4.42779 -0.49976
H 9.56398 1.15400 0.25027
C 11.29751 -1.00303 -0.09513
H 11.72641 -1.99537 -0.21702
C 12.21277 -0.01287 -0.01290
C 13.65601 -0.32868 -0.08631
S 11.99327 1.71185 0.17445
O 14.15017 -1.42401 -0.20697
N 14.41193 0.84694 -0.00055
C 13.73101 2.01837 0.14560
C 15.87027 0.77644 -0.03671
S 14.35399 3.52768 0.27531
H 16.11461 -0.08504 -0.66046
H 16.21961 1.68795 -0.52420
C 16.47090 0.63087 1.35072
H 17.55998 0.57922 1.27511
H 16.21398 1.48712 1.97819
H 16.12028 -0.28464 1.83247
H -0.26559 2.22334 -1.18776
H 0.26253 -2.21296 1.08406
C -2.72864 -2.60997 0.08847
H -2.65278 -2.51048 -0.99708
H -2.00542 -3.36303 0.41540
H -3.72959 -2.97925 0.33155
C -2.57827 -1.42900 2.30699
H -2.39272 -0.48023 2.81627
H -3.57770 -1.77783 2.58383
H -1.85311 -2.16247 2.67201
C 2.57523 1.43916 -2.41074
H 3.57467 1.78796 -2.68761
H 2.38971 0.49033 -2.91991
H 1.85008 2.17258 -2.77587
C 2.72555 2.62042 -0.19237
H 2.00233 3.37343 -0.51942
H 2.64966 2.52106 0.89319
H 3.72650 2.98968 -0.43548
end
basis
* library 6-31G**
end
driver
MAXITER 1000
GMAX 0.00045
GRMS 0.00030
XMAX 0.00180
XRMS 0.00120
end
set geometry IDFBR
charge 0
dft
xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25
cam 0.11 cam_alpha 0.0 cam_beta 1.0
direct
mult 1
convergence energy 1e-6
convergence density 1e-8
iterations 1000
grid xfine
vectors output IDFBR_01_HSE06_6-31g**_opt.movecs
end
task dft optimize
restart input
restart IDFBR_01_HSE06_6-31g**_opt
memory total 100000 mb
task dft optimize
kind regards
jae
Edoardo Aprà
Mar 11, 2021, 8:56:08 PM3/11/21
to NWChem Forum
The .db and .movecs files do contain information about the final geometry.
The restart input file you posted is the best way to continue a geometry optimization that was interrupted.
The only suggestion I have is to reduce the memory line from 100 GB to a more modest amount.
Jae Eun Lee
Mar 19, 2021, 10:38:55 AM3/19/21
to NWChem Forum
Thank you so much!
2021년 3월 12일 금요일 오전 10시 56분 8초 UTC+9에 Edoardo Aprà님이 작성:
Reply all
Reply to author
Forward
0 new messages