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Hello, </div>
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<br>
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I am unable to resolve the davcio error for my calculations. I am trying to perform a CI-NEB calculation and the code can be seen below. I have checked all the possibilities here, which are the disk is not full, the outdir is writable, the number of processors
are same as for pw.x calculation and lastly the files are not corrupt. The code is as follows along with the output:</div>
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<b><br>
</b></div>
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<b>INPUT CODE:</b></div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<span style="margin: 0px">BEGIN<br>
</span>
<div style="margin: 0px">BEGIN_PATH_INPUT<br>
</div>
<div style="margin: 0px">&PATH<br>
</div>
<div style="margin: 0px"> restart_mode = 'from_scratch' ,<br>
</div>
<div style="margin: 0px"> string_method = 'neb' ,<br>
</div>
<div style="margin: 0px"> nstep_path = 800 ,<br>
</div>
<div style="margin: 0px"> ds = 1.D0 ,<br>
</div>
<div style="margin: 0px"> opt_scheme = 'broyden' ,<br>
</div>
<div style="margin: 0px"> num_of_images = 7 ,<br>
</div>
<div style="margin: 0px"> CI_scheme = 'auto' ,<br>
</div>
<div style="margin: 0px"> path_thr = 0.1D0 ,<br>
</div>
<div style="margin: 0px"> /<br>
</div>
<div style="margin: 0px">END_PATH_INPUT<br>
</div>
<div style="margin: 0px">BEGIN_ENGINE_INPUT<br>
</div>
<div style="margin: 0px">&CONTROL<br>
</div>
<div style="margin: 0px"> prefix = '2CH2_C2H4.1'<br>
</div>
<div style="margin: 0px"> wf_Collect=.true.<span> </span><br>
</div>
<div style="margin: 0px"> pseudo_dir = "/home/vishnu20/projects/def-jkopysci/vishnu20/pseudopot"<br>
</div>
<div style="margin: 0px"> outdir = "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/"<br>
</div>
<div style="margin: 0px">/<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px">&SYSTEM<br>
</div>
<div style="margin: 0px"> a = 1.24524e+01<br>
</div>
<div style="margin: 0px"> b = 9.24891e+00<br>
</div>
<div style="margin: 0px"> c = 2.21799e+01<br>
</div>
<div style="margin: 0px"> cosac = -2.36567e-01<br>
</div>
<div style="margin: 0px"> degauss = 2.00000e-02<br>
</div>
<div style="margin: 0px"> ecutrho = 3.60000e+02<br>
</div>
<div style="margin: 0px"> ecutwfc = 4.00000e+01<br>
</div>
<div style="margin: 0px"> ibrav = -12<br>
</div>
<div style="margin: 0px"> nat = 66<br>
</div>
<div style="margin: 0px"> nspin = 1<br>
</div>
<div style="margin: 0px"> ntyp = 4<br>
</div>
<div style="margin: 0px"> occupations = "smearing"<br>
</div>
<div style="margin: 0px"> smearing = "methfessel-paxton"<br>
</div>
<div style="margin: 0px">/<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> &ELECTRONS<br>
</div>
<div style="margin: 0px"> conv_thr = 1.00000e-05<br>
</div>
<div style="margin: 0px"> diagonalization = "david"<br>
</div>
<div style="margin: 0px"> electron_maxstep = 400<br>
</div>
<div style="margin: 0px"> mixing_beta = 4.00000e-01<br>
</div>
<div style="margin: 0px"> startingpot = "atomic"<br>
</div>
<div style="margin: 0px"> startingwfc = "atomic+random"<br>
</div>
<div style="margin: 0px"> /<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px">&IONS<br>
</div>
<div style="margin: 0px"> ion_dynamics = 'bfgs' ,<br>
</div>
<div style="margin: 0px"> /<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px">ATOMIC_SPECIES<br>
</div>
<div style="margin: 0px">O 15.99940 O.pbe-rrkjus.UPF<br>
</div>
<div style="margin: 0px">Ga 69.72300 Ga.pbe-n-van.UPF<br>
</div>
<div style="margin: 0px">C 12.01070 C.pbe-rrkjus.UPF<br>
</div>
<div style="margin: 0px">H 1.00794 H.pbe-rrkjus.UPF<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px">BEGIN_POSITIONS<br>
</div>
<div style="margin: 0px">FIRST_IMAGE<br>
</div>
<div style="margin: 0px">ATOMIC_POSITIONS angstrom<br>
</div>
<div style="margin: 0px">O 6.894569 0.000000 14.465264 0 0 0<br>
</div>
<div style="margin: 0px">O 0.668345 1.541484 14.465264 0 0 0<br>
</div>
<div style="margin: 0px">O 6.882359 3.067763 14.447903 0 0 0<br>
</div>
<div style="margin: 0px">O 0.810470 4.642762 14.657022<br>
</div>
<div style="margin: 0px">O 6.894569 6.165937 14.465264 0 0 0<br>
</div>
<div style="margin: 0px">O 0.809260 7.692772 14.656420<br>
</div>
<div style="margin: 0px">Ga -2.268821 0.000000 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">Ga 3.957402 1.541484 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">Ga -2.268821 3.082969 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">Ga 3.957402 4.624453 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">Ga -2.268821 6.165937 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">Ga 3.957402 7.707422 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">O 2.960537 0.000000 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">O -3.265686 1.541484 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">O 2.960537 3.082969 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">O -3.265686 4.624453 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">O 2.960537 6.165937 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">O -3.265686 7.707422 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">Ga 1.016908 0.000000 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">Ga 7.243131 1.541484 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">Ga 1.016908 3.082969 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">Ga 7.243131 4.624453 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">Ga 1.016908 6.165937 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">Ga 7.243131 7.707422 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">O -0.905938 0.000000 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O 5.320285 1.541484 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O -0.905938 3.082969 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O 5.320285 4.624453 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O -0.905938 6.165937 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O 5.320285 7.707422 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O 7.401814 0.000000 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">O 1.175591 1.541484 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">O 7.401814 3.082969 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">O 1.175591 4.624453 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">O 7.401814 6.165937 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">O 1.175591 7.707422 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">Ga 5.478968 0.000000 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">Ga -0.747256 1.541484 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">Ga 5.478968 3.082969 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">Ga -0.747256 4.624453 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">Ga 5.478968 6.165937 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">Ga -0.747256 7.707422 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">O 3.535338 0.000000 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">O 9.761561 1.541484 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">O 3.535338 3.082969 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">O 9.761561 4.624453 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">O 3.535338 6.165937 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">O 9.761561 7.707422 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">Ga 8.764696 0.000000 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">Ga 2.538473 1.541484 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">Ga 8.764696 3.082969 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">Ga 2.538473 4.624453 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">Ga 8.764696 6.165937 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">Ga 2.538473 7.707422 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">O -0.398693 0.000000 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">O 5.827530 1.541484 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">O -0.398693 3.082969 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">O 5.827530 4.624453 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">O -0.398693 6.165937 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">O 5.827530 7.707422 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">C 1.612187 4.443305 15.711231<br>
</div>
<div style="margin: 0px">H 1.728069 3.410340 16.040701<br>
</div>
<div style="margin: 0px">H 1.796822 5.269563 16.392636<br>
</div>
<div style="margin: 0px">C 1.613613 7.898226 15.707480<br>
</div>
<div style="margin: 0px">H 1.793466 7.078531 16.397732<br>
</div>
<div style="margin: 0px">H 1.737723 8.934432 16.022825<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px">LAST_IMAGE<br>
</div>
<div style="margin: 0px">ATOMIC_POSITIONS angstrom<br>
</div>
<div style="margin: 0px">O 6.894569 0.000000 14.465264 0 0 0<br>
</div>
<div style="margin: 0px">O 0.668345 1.541484 14.465264 0 0 0<br>
</div>
<div style="margin: 0px">O 6.882359 3.067763 14.447903 0 0 0<br>
</div>
<div style="margin: 0px">O 0.635533 4.625618 14.345673<br>
</div>
<div style="margin: 0px">O 6.894569 6.165937 14.465264 0 0 0<br>
</div>
<div style="margin: 0px">O 0.634487 7.706302 14.344744<br>
</div>
<div style="margin: 0px">Ga -2.268821 0.000000 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">Ga 3.957402 1.541484 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">Ga -2.268821 3.082969 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">Ga 3.957402 4.624453 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">Ga -2.268821 6.165937 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">Ga 3.957402 7.707422 13.915531 0 0 0<br>
</div>
<div style="margin: 0px">O 2.960537 0.000000 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">O -3.265686 1.541484 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">O 2.960537 3.082969 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">O -3.265686 4.624453 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">O 2.960537 6.165937 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">O -3.265686 7.707422 13.622915 0 0 0<br>
</div>
<div style="margin: 0px">Ga 1.016908 0.000000 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">Ga 7.243131 1.541484 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">Ga 1.016908 3.082969 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">Ga 7.243131 4.624453 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">Ga 1.016908 6.165937 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">Ga 7.243131 7.707422 13.294106 0 0 0<br>
</div>
<div style="margin: 0px">O -0.905938 0.000000 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O 5.320285 1.541484 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O -0.905938 3.082969 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O 5.320285 4.624453 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O -0.905938 6.165937 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O 5.320285 7.707422 12.599710 0 0 0<br>
</div>
<div style="margin: 0px">O 7.401814 0.000000 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">O 1.175591 1.541484 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">O 7.401814 3.082969 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">O 1.175591 4.624453 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">O 7.401814 6.165937 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">O 1.175591 7.707422 11.865554 0 0 0<br>
</div>
<div style="margin: 0px">Ga 5.478968 0.000000 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">Ga -0.747256 1.541484 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">Ga 5.478968 3.082969 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">Ga -0.747256 4.624453 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">Ga 5.478968 6.165937 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">Ga -0.747256 7.707422 11.171157 0 0 0<br>
</div>
<div style="margin: 0px">O 3.535338 0.000000 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">O 9.761561 1.541484 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">O 3.535338 3.082969 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">O 9.761561 4.624453 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">O 3.535338 6.165937 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">O 9.761561 7.707422 10.842349 0 0 0<br>
</div>
<div style="margin: 0px">Ga 8.764696 0.000000 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">Ga 2.538473 1.541484 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">Ga 8.764696 3.082969 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">Ga 2.538473 4.624453 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">Ga 8.764696 6.165937 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">Ga 2.538473 7.707422 10.549732 0 0 0<br>
</div>
<div style="margin: 0px">O -0.398693 0.000000 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">O 5.827530 1.541484 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">O -0.398693 3.082969 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">O 5.827530 4.624453 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">O -0.398693 6.165937 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">O 5.827530 7.707422 10.000000 0 0 0<br>
</div>
<div style="margin: 0px">C 1.094911 5.393160 18.932066<br>
</div>
<div style="margin: 0px">H 1.070884 4.812583 18.009234<br>
</div>
<div style="margin: 0px">H 1.120229 4.828557 19.864769<br>
</div>
<div style="margin: 0px">C 1.092165 6.723980 18.918458<br>
</div>
<div style="margin: 0px">H 1.119477 7.303585 19.841858<br>
</div>
<div style="margin: 0px">H 1.062862 7.286842 17.984053<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px">END_POSITIONS<br>
</div>
<div style="margin: 0px">K_POINTS {gamma}<span> </span><br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px">END_ENGINE_INPUT<br>
</div>
<span style="margin: 0px">END</span><br>
</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<br>
</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<br>
</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<b><br>
</b></div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<b>OUTPUT CODE:</b></div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<b><br>
</b></div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
Program NEB v.6.1 (svn rev. 13369) starts on 5Mar2019 at 12:22:26<span> </span><br>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> This program is part of the open-source Quantum ESPRESSO suite<br>
</div>
<div style="margin: 0px"> for quantum simulation of materials; please cite<br>
</div>
<div style="margin: 0px"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
</div>
<div style="margin: 0px"> URL http://www.quantum-espresso.org",<span> </span><br>
</div>
<div style="margin: 0px"> in publications or presentations arising from this work. More details at<br>
</div>
<div style="margin: 0px"> http://www.quantum-espresso.org/quote<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Parallel version (MPI), running on 120 processors<br>
</div>
<div style="margin: 0px"> R & G space division: proc/nbgrp/npool/nimage = 120<br>
</div>
<div style="margin: 0px"> wavefunctions fft division: fft and procs/group = 5 24<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> parsing_file_name: ga2o3.in<br>
</div>
<div style="margin: 0px"> Reading input from pw_1.in<br>
</div>
<div style="margin: 0px">Warning: card &IONS ignored<br>
</div>
<div style="margin: 0px">Warning: card ION_DYNAMICS = 'BFGS' , ignored<br>
</div>
<div style="margin: 0px">Warning: card / ignored<br>
</div>
<div style="margin: 0px"> file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized<br>
</div>
<div style="margin: 0px"> file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized<br>
</div>
<div style="margin: 0px"> file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized<br>
</div>
<div style="margin: 0px"> Reading input from pw_2.in<br>
</div>
<div style="margin: 0px">Warning: card &IONS ignored<br>
</div>
<div style="margin: 0px">Warning: card ION_DYNAMICS = 'BFGS' , ignored<br>
</div>
<div style="margin: 0px">Warning: card / ignored<br>
</div>
<div style="margin: 0px"> file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized<br>
</div>
<div style="margin: 0px"> file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized<br>
</div>
<div style="margin: 0px"> file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> initial path length = 14.8947 bohr<br>
</div>
<div style="margin: 0px"> initial inter-image distance = 2.4825 bohr<br>
</div>
<div style="margin: 0px"> <br>
</div>
<div style="margin: 0px"> string_method = neb<br>
</div>
<div style="margin: 0px"> restart_mode = from_scratch<br>
</div>
<div style="margin: 0px"> opt_scheme = broyden<br>
</div>
<div style="margin: 0px"> num_of_images = 7<br>
</div>
<div style="margin: 0px"> nstep_path = 800<br>
</div>
<div style="margin: 0px"> CI_scheme = auto<br>
</div>
<div style="margin: 0px"> first_last_opt = F<br>
</div>
<div style="margin: 0px"> use_freezing = F<br>
</div>
<div style="margin: 0px"> ds = 1.0000 a.u.<br>
</div>
<div style="margin: 0px"> k_max = 0.1000 a.u.<br>
</div>
<div style="margin: 0px"> k_min = 0.1000 a.u.<br>
</div>
<div style="margin: 0px"> suggested k_max = 0.6169 a.u.<br>
</div>
<div style="margin: 0px"> suggested k_min = 0.6169 a.u.<br>
</div>
<div style="margin: 0px"> path_thr = 0.1000 eV / A<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> ------------------------------ iteration 1 ------------------------------<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> tcpu = 1.4 self-consistency for image 1<br>
</div>
<div style="margin: 0px"> tcpu = 132.6 self-consistency for image 2<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"> tcpu = 253.6 self-consistency for image 3<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"> tcpu = 393.5 self-consistency for image 4<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"> tcpu = 543.1 self-consistency for image 5<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"> tcpu = 722.5 self-consistency for image 6<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"> tcpu = 879.9 self-consistency for image 7<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> activation energy (->) = 14.588276 eV<br>
</div>
<div style="margin: 0px"> activation energy (<-) = 14.992592 eV<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> image energy (eV) error (eV/A) frozen<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> 1 -74101.5011634 0.103224 T<br>
</div>
<div style="margin: 0px"> 2 -74095.6215756 7.379346 F<br>
</div>
<div style="margin: 0px"> 3 -74088.1979204 15.711689 F<br>
</div>
<div style="margin: 0px"> 4 -74086.9128876 18.871993 F<br>
</div>
<div style="margin: 0px"> 5 -74091.6153398 16.823582 F<br>
</div>
<div style="margin: 0px"> 6 -74098.3388029 12.715556 F<br>
</div>
<div style="margin: 0px"> 7 -74101.9054798 0.018083 T<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> climbing image = 4<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> path length = 14.895 bohr<br>
</div>
<div style="margin: 0px"> inter-image distance = 2.482 bohr<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> ------------------------------ iteration 2 ------------------------------<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> tcpu = 1059.3 self-consistency for image 2<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> Info: using nr1, nr2, nr3 values from input<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin: 0px"> Error in routine davcio (10):<br>
</div>
<div style="margin: 0px"> error while reading from file "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/2CH2_C2H4.1_2/2CH2_C2H4.1.wfc19"<br>
</div>
<div style="margin: 0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> stopping ...<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin: 0px"> Error in routine davcio (10):<br>
</div>
<div style="margin: 0px"> error while reading from file "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/2CH2_C2H4.1_2/2CH2_C2H4.1.wfc20"<br>
</div>
<div style="margin: 0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> stopping ...<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin: 0px"> Error in routine davcio (10):<br>
</div>
<div style="margin: 0px"> error while reading from file "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/2CH2_C2H4.1_2/2CH2_C2H4.1.wfc21"<br>
</div>
<div style="margin: 0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> stopping ...<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin: 0px"> Error in routine davcio (10):<br>
</div>
<div style="margin: 0px"> error while reading from file "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/2CH2_C2H4.1_2/2CH2_C2H4.1.wfc5"<br>
</div>
<div style="margin: 0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> stopping ...<br>
</div>
<div style="margin: 0px"><br>
</div>
<div style="margin: 0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin: 0px"> Error in routine davcio (10):<br>
</div>
<div style="margin: 0px"> error while reading from file "/home/vishnu20/projects/def-jkopysci/vishnu20/tmp/2CH2_C2H4.1_2/2CH2_C2H4.1.wfc10"<br>
</div>
<div style="margin: 0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin: 0px"><br>
</div>
stopping ...<br>
</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<b><br>
</b></div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<b><br>
</b></div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<b><br>
</b></div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
Please help me out with this error. I am struggling with it for couple of weeks now. I would sincerely appreciate any help I can get.</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<br>
</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
Thank you.</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<br>
</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
<br>
</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
Sincerely,</div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; background-color: rgb(255, 255, 255)">
Vishnu Chaudhari</div>
<br>
</div>
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