You do not have a problem! The charge convergence is very sensitive to numerical issues, so using -cc 0.0001 demands a lot and is probably not a good idea.
Until you understand Wien2k well, perhaps best to stay with defaults. On Fri, Jul 10, 2015 at 10:48 AM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear All wien2k users > > I reinstalled the latest version of Wien2k (14.2) on lenovo i3 (4GB RAM) > 64 bit with latest ifort and mkl library. > I tried to get SCF as mentioned in UG but the SCF is conversed in 14 > iterations > > With -cc 0.0001 > > I have selected the following parameters: 3% reduction, rkmax 7, lmax 10, > kpoint-1000 with Shift k-mesh y, Energy 2.0 in TiC.in1_st file, > instgen_lapw - no spin polarised, PBE96, -6.0. > > When I click on *Prepare input files *then I got the following files > > in0, in1, in2, inc and inm files generated. > > I left unchecked -ec. > > The following are the energy analysis: > > Analysis of parameter: > :ENE :FER > in TiC.scf (showing last 10 / 1 lines) > > --- ENE ----------- > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96353428 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96497501 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96268090 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96263476 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96261344 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96261624 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96261968 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96262016 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96262061 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96262092 > --- FER ----------- > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7215751110 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7235424064 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7305559942 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7312026244 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7299098968 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7300270359 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7301998769 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7302566406 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7302677380 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7302878329 > ............................................................................................... > > with -ec 0.0001 > > It SCF conversed into 9 iterations and energy analysis is as below: > > > --- ENE ----------- > :ENE : ********** TOTAL ENERGY IN Ry = -1784.13380728 > :ENE : ********** TOTAL ENERGY IN Ry = -1784.08745504 > :ENE : ********** TOTAL ENERGY IN Ry = -1784.00297754 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.98554678 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96353428 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96497501 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96268090 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96263476 > :ENE : ********** TOTAL ENERGY IN Ry = -1783.96261344 > > --- FER ----------- > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6933434621 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6983570438 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7109073318 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7152568186 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7215751110 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7235424064 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7305559942 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7312026244 > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7299098968 > > > Plz help me how to overcome this problem so that my SCF also converse in > 11 iterations. > > With thanks and regards > Dr. Bhamu > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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