S. Add your answer Question followers (14) See all Alam Mahboob Dongguk University Mohammad Jane Alam Aligarh Muslim University Alamgir Khan Universidade Estadual do Maranhão (UEMA) Surender Kumar Griffiths Grandpa Chet’s Entropy Recipe Solving the Cubic Equation for Dummies Tetrad Fields and Spacetime Digital Camera Buyer’s Guide: Real Cameras Digital Camera Buyer’s Guide: Introduction Similar Discussions: Memory Allocation problems Page: 1 Author Post deepak1032 #1 Tue Nov 24, 2009 12:16 pm Member Registered: Nov 2009 Posts: 3 Hi Everyone there.I am deepak thakur.I am trying to optimize a system with
Also for the basis set, I have given the option of DFT B3LYP 631G (d) but the the output file is saying "Use standard Basis Set 631G (d) <6D 10F>. eigenvalues -- 1.28339 1.55315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.377241 0.420226 0.259593 0.351931 -0.267031 -0.154435 2 O 0.420226 8.494983 -0.117402 -0.041217 -0.300513 -0.196875 Cioslowski, B. It took a bit longer than 10 minutes, closer to 30, but by the time it was finished my PC worked great again.
Apr 24, 2015 Massimiliano Arca · Università degli studi di Cagliari Look at you output file and take note of the number of basis functions you're using (which depends on the number Keith, M. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Gaussian The Processing Of The Last Link Ended Abnormally E Single 6.32 PowerPC G5 2 GHz 4 GB 2 2 10.4.11 G03M Rev.
All processing has been aborted."and in log file I have:"Error termination via Lnk1e in C:\G03W\l301.exe at Tue Sep 06 06:58:26 2011. Maximum Force 0.265989 0.000450 NO RMS Force 0.127451 0.000300 NO Maximum Displacement 0.318421 0.001800 NO RMS Displacement 0.137541 0.001200 NO Predicted change in Energy=-1.230321D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic E. https://www.researchgate.net/post/I_am_new_to_DFT_and_presently_using_Gaussian_09_I_need_help_for_Atoms_outside_the_crystal_and_the_error_message_2070 Requested convergence on energy=1.00D-06.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. Gaussian 09 Link Died A5 A(3,1,5) 60.3385 estimate D2E/DX2 ! ! The 1s to 4f core electrons were describedby the Los Alamos National Laboratory (LANL2DZ) usingeffective core pseudopotentials of double-ê type.33 For oxygenand hydrogen atoms, we used the polarized basis set 6-311G-(d). Initial convergence to 1.0D-05 achieved.
Please look at the additional pictures. Daniels, M. Error Message 2070 Gaussian V. Severe Error Message 2070 Missyul’ · Cells Alba Dear Surender Kumar, It looks like your problem is that you have different crystallographical setting conventions for the Rietveld refinement program and Gaussian.
Jun 19, 2015 Can you help by adding an answer? Kudin, J. Trucks, H. If you have a machine with 2Gb/4Gb on board and are running Windows + some other programs, they may use a lot of memory. Gaussian "link Died" 2070
NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Harris functional with IExCor= 205 diagonalized for initial guess. Yazyev, A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. After all the necessary inputs, when I am submitting my job, I am getting a "Severe Error Message 2070" and its giving the amount of memory required to complete the step.
A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! Gaussian Error Messages However, you miss this point. Two-electron integral symmetry is turned on. 26 basis functions, 60 primitive gaussians, 26 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 38.5541340703 Hartrees.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within Can you help me with this problems? As a result, when you choose wrong origin, all atoms go into wrong positions. Error Termination Via Lnk1e I have tried using "geom=nocrowd" but problem still remains the same.
M. Nakatsuji, M. Raffenetti 2 integral format. Malick, A.
Initial convergence to 1.0D-05 achieved. M. Pomelli, J. 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.