Thank you Topics Docking × 547 Questions 1,392 Followers Follow DFT Calculations × 714 Questions 4,651 Followers Follow Molecular Docking × 556 Questions 2,196 Followers Follow Dec 7, 2015 Share Facebook Thanks so much Feb 3, 2015 Vijaya Sundar · Central Leather Research Institute there r two problems in it......first is using ROPBEPBE. Better try to use UPBEPBE for radical systems. PBEPBE (or short PBE) is a pure functional, while M06 is a meta-hybrid functional. The remaining 20 fragments ended with this error message: >>>>>>>>>> Convergence criterion not met.

I can recommend the book "A Chemist's Guide to Density Functional Theory"by Wolfram Koch, Max C Holthausen to get a deeper insight to what that actually means. Sometimes calculations fail because If you do not have one try and optimize with PM6 than proceed with higher levels. But during DFT calculation the process get stopped with the message “Convergence failure - - run terminated”. you can also reduce SCF convergence criterion: scf=singlepoint, but i don't know if it is good for your geometry optimization.

Write error in NtrExt1 Explanation of Error Typically, this occurs when you have run out of disk space. Try using a better guess (guess=read) by carrying out an SCF using the same starting structure, but at a lower level of theory such as HF/STO-3G. thats why ur calculation didnt converge. PBE) to get a good starting geometry for the fine optimization.Good luck!

This is another good reason to do a single point first. PBE) to get a good starting geometry for the fine optimization.Good luck! This is the default since you did not specify anything (neither U- nor RO-). Job cpu time: 0 days 1 hours 53 minutes 10.4 seconds.

Please suggest what to change and correct Thanks Regards T.K.Roy ********************** ITN= 61 MaxIt= 64 E= -788.9207475905 DE=-5.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 62 MaxIt= 64 E= -788.9207534054 DE=-5.81D-06 Acc= 1.00D-08 Fixing the Error Restart optimization using Opt=CalcFC. Fixing the Error The geometry optimization converged, but Gaussian couldn't convert back to the input z-matrix. malloc failed Description of Error At the end of your output, you get lines such as malloc failed.: Resource temporarily unavailable malloc failed.

Do it after relaxing the structure using MM and/or pre-optimization as suggested by previous answer. Delete unnecessary files, or Your job may simply be too big to run on current hardware. I'd also put in more of the structure-- if the structure is too chemically unrealistic then this can also contribute to SCF problems. ------------------------------------------------------------ The Matt

This applies for other applications as well.module avail gaussianoutput:---------------------- /usr/local/share/modulefiles -------------------------gaussian/09 The default version is identified by "(default)" behind the module name and can be loaded as:module load Job cpu time: 0 days 9 hours 11 minutes 14.3 seconds. You are attempting a geom=modify, but a variable whose value you are attempting to replace does not exist in the checkpoint file. I think the input structure is still not good enough.

Here are the instructions how to enable JavaScript in your web browser. Also, once you have the first, converged SCF wavefunction, things usually settle down. Use a finer grid when you are calculating with tight convergence criteria, i.e. You can request it with opt=RFO.

Read our cookies policy to learn more.OkorDiscover by subject areaRecruit researchersJoin for freeLog in EmailPasswordForgot password?Keep me logged inor log in with ResearchGate is the professional network for scientists and researchers. File name = /home/johndoe/scratch/Gau-12345.inp In source file ml0.f, at line number 181 0 0x42bb41 Error: segmentation violation, address not mapped to object Explanation of Error The file named in the third Check if you do not need multi configurations. If NVar is less than NDIF, it usually means that your z-matrix has too many constraints, not appropriate to the actual symmetry.

In some cases, the optimizer itself takes a bad step, resulting in this error. Steps Step-Size -------- ----------- --------- --------- Variable 1 has invalid number of steps -1. If this were the case, you may also try to improve geomtry by running a few optimization steps with very small basis set (even STO-3G might help) Apr 6, 2015 Ehsan Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds.

Just starting an optimization without looking at a single point first is not a good idea. Sign up today to join our community of over 10+ million scientific professionals. Most likely, you have two blank lines instead of one between the z-matrix and the variables. Error termination via Lnk1e in /disc30/g98/l202.exe.

If you don't care about symmetry, then you could turn symmetry completely off. Apr 2, 2015 Juan-Sebastián Gómez-Jeria · University of Chile Use scf=xqc (as somebody suggested earlier) and int=nofofcou. If this does not work change the funtional. Slow convergence can be a sign that a higher order converger like SCF=QC would be helpful. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.

Unrecognized atomic symbol Description of Error At the end of your output, you get a line such as General basis read from cards: (6D, 7F) Unrecognized atomic symbol ic2 Error termination If z-matrix coordinates are being used, then in some cases, poor choices can be made, which result in angles, or three consecutive atoms of the four atoms used to define a de Souza · Petróleo Brasileiro S.A. Apr 1, 2015 All Answers (23) Lasantha Rathnayake · Tennessee Technological University It seems your system is fairly large for QM.

Maximum Force 0.000401 0.000450 YES RMS Force 0.000178 0.000300 YES Maximum Displacement 0.010503 0.001800 NO RMS Displacement 0.003163 0.001200 NO Rarely, the coordinate system itself may be at fault. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 10 Scr= 1 Explanation of Error This is an input error. Error termination via Lnk1e in /disc30/g98/l502.exe. Any help would be appreciated.

Sorry for not really adding anything new, but I hope it helps either way. The exact increment needed seems to depend on the job type and input details; 1GB is a conservative value determined empirically. Also you can try resubmitting the failed calculations with slightly different geometries. Termination in UpdVr1.