> I made a calculation but as you can see below, the energy in SCF has NOT > CONVERGED. In addition, I have no error message. > > How can I finished my calculations?
You reached the default maximum of 40 iterations. Just re-issue your run(sp)_lapw command with as extra switch -NI. This continues where you stopped, for another 40 iterations. If you know in advance you might need more than 40 iterations, you can use the -i xxx switch, where xxx is the upper limit for the number of iteration. Stefaan > Successfully completed. > > Resource usage summary: > > CPU time : 3481.45 sec. > Max Memory : 665 MB > Max Swap : 1087 MB > > Max Processes : 19 > > The output (if any) follows: > > nodes for this job: compute-1-3.local compute-1-3.local compute-1-3.local > compute-1-3.local > number of processors: 4 > ec cc and fc_conv 0 1 1 > in cycle 2 ETEST: 0 CTEST: 0 > ec cc and fc_conv 0 1 1 > in cycle 3 ETEST: 0 CTEST: 0 > ec cc and fc_conv 0 1 1 > in cycle 4 ETEST: .2538850600000000 CTEST: .1499676 > ec cc and fc_conv 0 1 1 > in cycle 5 ETEST: .3949637800000000 CTEST: .1055615 > ec cc and fc_conv 0 1 1 > in cycle 6 ETEST: .1431674550000000 CTEST: .0828324 > ec cc and fc_conv 0 1 1 > in cycle 7 ETEST: .0545498300000000 CTEST: .0312221 > ec cc and fc_conv 0 1 1 > in cycle 8 ETEST: .0269059500000000 CTEST: .0184549 > ec cc and fc_conv 0 1 1 > in cycle 9 ETEST: .0065299400000000 CTEST: .0146156 > ec cc and fc_conv 0 1 1 > in cycle 10 ETEST: .0236415300000000 CTEST: .0286171 > ec cc and fc_conv 0 1 1 > in cycle 11 ETEST: .0105661450000000 CTEST: .0167690 > ec cc and fc_conv 0 1 1 > in cycle 12 ETEST: .0166130600000000 CTEST: .0117056 > ec cc and fc_conv 0 1 1 > in cycle 13 ETEST: .0112141250000000 CTEST: .0223832 > ec cc and fc_conv 0 1 1 > in cycle 14 ETEST: .0031142350000000 CTEST: .0213684 > ec cc and fc_conv 0 1 1 > in cycle 15 ETEST: .0003278500000000 CTEST: .0102919 > ec cc and fc_conv 0 1 1 > in cycle 16 ETEST: .0195015500000000 CTEST: .0140471 > ec cc and fc_conv 0 1 1 > in cycle 17 ETEST: .0098679850000000 CTEST: .0132639 > ec cc and fc_conv 0 1 1 > in cycle 18 ETEST: .0015576250000000 CTEST: .0138250 > ec cc and fc_conv 0 1 1 > in cycle 19 ETEST: .0331346750000000 CTEST: .0238835 > ec cc and fc_conv 0 1 1 > in cycle 20 ETEST: .0170239000000000 CTEST: .0236287 > ec cc and fc_conv 0 1 1 > in cycle 21 ETEST: .0020588350000000 CTEST: .0196128 > ec cc and fc_conv 0 1 1 > in cycle 22 ETEST: .0017414600000000 CTEST: .0187915 > ec cc and fc_conv 0 1 1 > in cycle 23 ETEST: .0051934250000000 CTEST: .0190957 > ec cc and fc_conv 0 1 1 > in cycle 24 ETEST: .0040466050000000 CTEST: .0215706 > ec cc and fc_conv 0 1 1 > in cycle 25 ETEST: .0031422000000000 CTEST: .0202553 > ec cc and fc_conv 0 1 1 > in cycle 26 ETEST: .0023938850000000 CTEST: .0149063 > ec cc and fc_conv 0 1 1 > in cycle 27 ETEST: .0055026900000000 CTEST: .0205521 > ec cc and fc_conv 0 1 1 > in cycle 28 ETEST: .0092322350000000 CTEST: .0045446 > ec cc and fc_conv 0 1 1 > in cycle 29 ETEST: .0036653800000000 CTEST: .0157555 > ec cc and fc_conv 0 1 1 > in cycle 30 ETEST: .0004012850000000 CTEST: .0033596 > ec cc and fc_conv 0 1 1 > in cycle 31 ETEST: .0026953050000000 CTEST: .0175578 > ec cc and fc_conv 0 1 1 > in cycle 32 ETEST: .0014866400000000 CTEST: .0107719 > ec cc and fc_conv 0 1 1 > in cycle 33 ETEST: .0010536050000000 CTEST: .0100770 > ec cc and fc_conv 0 1 1 > in cycle 34 ETEST: .0029429100000000 CTEST: .0052172 > ec cc and fc_conv 0 1 1 > in cycle 35 ETEST: .0018764950000000 CTEST: .0059568 > ec cc and fc_conv 0 1 1 > in cycle 36 ETEST: .0002611800000000 CTEST: .0034169 > ec cc and fc_conv 0 1 1 > in cycle 37 ETEST: .0018980000000000 CTEST: .0052484 > ec cc and fc_conv 0 1 1 > in cycle 38 ETEST: .0008328100000000 CTEST: .0029053 > ec cc and fc_conv 0 1 1 > in cycle 39 ETEST: .0002176200000000 CTEST: .0035803 > ec cc and fc_conv 0 1 1 > in cycle 40 ETEST: .0005906400000000 CTEST: .0000895 > ec cc and fc_conv 0 1 1 > >> ; energy in SCF NOT CONVERGED > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be