Dear NWChem community,
I am trying to perform an excited state optimisation with the following input:
start geometry_S1
title "DP-Mes, excited state spectrum calculation"
echo
memory total 4000 mb
geometry
C -4.31071979 2.91980503 -4.34976829
C -4.31332094 1.48466117 -4.35062994
C -3.48490551 0.78737279 -3.51450601
C -2.59411918 1.47187177 -2.61716849
C -2.59154134 2.92435268 -2.61630497
C -3.47979265 3.61318498 -3.51281489
C -1.73501004 3.60056565 -1.75343951
C -0.85645200 2.92308920 -0.86676239
C -0.85949987 1.46270764 -0.86820023
C -1.74047597 0.79088113 -1.75571325
C 0.00760516 3.63173081 0.00389846
C 0.86940027 2.91912706 0.87359455
C 0.86757561 1.45874891 0.87331269
C 0.00281036 0.75077867 0.00217326
C 1.75031963 3.59262968 1.76094035
C 2.60467903 2.91253273 2.62291366
C 2.60237000 1.46004941 2.62213031
C 1.74637859 0.78292218 1.75995675
C 3.49540563 3.59739299 3.52000223
C 4.32411465 2.90028362 4.35605896
C 4.32185000 1.46513758 4.35534979
C 3.49097560 0.77155707 3.51857960
H -4.98075197 3.45553609 -5.02601421
H -3.47595985 4.70611328 -3.51032581
H -4.98521788 0.95213489 -5.02750189
H -3.48500547 -0.30546751 -3.51332939
H -1.73570557 4.69178246 -1.75559868
H -1.74713499 -0.29988882 -1.76115980
H 1.75489641 4.68383825 1.76426603
H 1.74941291 -0.30787749 1.76407825
H 3.49528014 4.69032832 3.51864061
H 4.99608711 3.43300052 5.03276030
H 3.48741190 -0.32127729 3.51618712
H 4.99205297 0.92960294 5.03152954
C 4.35084314 -1.47958565 -4.31789553
C 4.34761182 -2.91473018 -4.31934895
C 3.50966932 -3.60907521 -3.49022810
C 2.61449104 -2.92126552 -2.59984163
C 2.61770855 -1.46878446 -2.59835642
C 3.51603102 -0.78325394 -3.48735746
C 1.75745584 -0.78879846 -1.74270668
C 0.86908205 -1.46166394 -0.86338412
C 0.86532264 -2.92204512 -0.86437028
C 1.75072188 -3.59849013 -1.74501703
C 0.00011424 -0.75075744 0.00116477
C -0.87176932 -1.45974228 0.86436312
C -0.87435430 -2.92012032 0.86218150
C -0.00612584 -3.63170943 -0.00193690
C -1.75719850 -0.78494079 1.74517033
C -2.62030237 -1.46305001 2.59944443
C -2.62344881 -2.91552731 2.59770700
C -1.76269761 -3.59463407 1.74132434
C -3.51557323 -0.77557113 3.49001748
C -4.35342368 -1.47008537 4.31901939
C -4.35654300 -2.90522669 4.31722013
C -3.52167905 -3.60138800 3.48651364
H 5.02842965 -0.94628677 -4.98845819
H 3.51661417 0.30958243 -3.48441817
H 5.02285841 -3.44968198 -4.99100871
H 3.50533238 -4.70200422 -3.48951107
H 1.76465888 0.30197775 -1.74629896
H 1.75104317 -4.68970647 -1.74894525
H -1.75971554 0.30584783 1.75109200
H -1.76802486 -4.68584061 1.74258856
H -3.51136036 0.31726162 3.48952821
H -5.02864053 -0.93531005 4.99079629
H -3.52223367 -4.69432030 3.48325130
H -5.03418350 -3.43870645 4.98763893
C 0.00957672 5.13349524 0.00487591
C -0.85678645 5.84327679 0.86844856
C -0.83749247 7.24340075 0.85487528
C 0.01424859 7.96551629 0.00915066
C 0.86503197 7.24406368 -0.83480581
C 0.87862725 5.84187778 -0.85377760
H -1.50875536 7.78526253 1.52804861
H 1.54308844 7.78583311 -1.50080596
C -0.00953241 -5.13347489 -0.00377568
C -0.87188869 -5.83916372 -0.87041985
C 0.85190654 -5.84593229 0.86350078
C 0.83296937 -7.24544098 0.84575727
C -0.01479476 -7.96541087 -0.00665332
C -0.85813988 -7.24197211 -0.85535724
H 1.50195906 -7.78932074 1.51969110
H -1.52929501 -7.78210939 -1.52950612
C -0.00947731 -9.47567975 -0.00239448
H -0.74236133 -9.88437597 -0.71373865
H 0.98263050 -9.87368376 -0.27524156
H -0.25077355 -9.87473748 0.99725161
C -1.80385804 -5.10703134 -1.80861056
H -2.40046375 -5.81437988 -2.40293007
H -2.49990605 -4.45343656 -1.25803429
H -1.24781691 -4.46039055 -2.50688850
C 1.78585158 -5.11680965 1.80200036
H 2.37467300 -5.82599655 2.40185652
H 2.48902715 -4.47136554 1.25076280
H 1.23228025 -4.46228563 2.49477410
C -0.00507872 9.47561917 -0.00138801
H 0.89102338 9.88813063 -0.48882850
H -0.88483315 9.85901182 -0.54767913
H -0.05711013 9.88543174 1.02007364
C 1.81894270 5.11183978 -1.78523655
H 2.41951322 5.82050815 -2.37395860
H 2.51118812 4.45822629 -1.22990838
H 1.26909179 4.46548477 -2.48865688
C -1.79490150 5.11209967 1.80117944
H -2.38908213 5.82000928 2.39724786
H -2.49316105 4.46510592 1.24555173
H -1.24429798 4.45884314 2.49752297
end
basis spherical
end
dft
xc xcamb88 1.00 lyp 1.0 hfexch 1.00
cam 0.29 cam_alpha 0.0 cam_beta 1.0
direct
grid nodisk
vectors input singlets.movecs output geom_S1.movecs
iterations 500
end
driver
maxiter 100
end
tddft
notriplet
nroots 1
target 1
targetsym a
maxiter 50
civecs
grad
root 1
end
end
task tddft optimize
This results in the following error after some iterations:
Entering Davidson iterations
Restricted singlet excited states
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
1 1 0 0.27E+00 0.10+100 34.5
2 3 0 0.79E-01 0.28E-01 35.9
movecs_read: failing reading from ./geom_S1.movecs
bgj_get_scf_dens movecs output =
bgj_get_scf_dens movecs output =
./geom_S1.movecs
bgj_get_scf_dens: could not read mo vectors 917
The number of successful iterations before the error appears, seems to depend on the number of used CPUs. I have also encountered similar errors when performing DFT optimisations or TDDFT energy calculations. Any hints on how to solve this error would be welcome, thank you.
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