This is the normal and expected behavior. In recent versions of WIEN2k we adopt the default E-parameter according to the Fermi-energy.
Am 22.11.2010 01:30, schrieb kimia abedi: > Dear Professor Blaha and wien2k users > > I had initialized a Case with P3121 spacegroup using wien2k10.1 , > compiler 11.1 ,XC potential PBE . > then checked Case.in1_st: > ??????????????????????????????? > Case.in1_st > > WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF) > 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT > 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 1 0.30 0.000 CONT 1 > 1 -6.87 0.001 STOP 1 > 2 -1.09 0.002 CONT 1 > 2 0.30 0.000 CONT 1 > 0 0.30 0.000 CONT 1 ???????????????????? > > And did not change anything in this file. > Then, run scf (kpoint:60) : run_lapw -cc 0.001 > And checked Case.scf: > ????????????????????????????????? > > Case.csf > > ITERATION 1 : > . > . > . > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 > :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 > OVERALL BASIS SET ON ATOM IS LAPW > :E1_0001: E( 1)= 0.3000 > APW+lo > :E1_0001: E( 1)= -6.5685 E(BOTTOM)= -6.701 E(TOP)= -6.436 > LOCAL ORBITAL > :E2_0001: E( 2)= -0.7630 E(BOTTOM)= -1.196 E(TOP)= -0.330 > APW+lo > :E2_0001: E( 2)= 0.3000 > LOCAL ORBITAL > :E0_0001: E( 0)= 0.3000 > APW+lo > ????????????. > > ITERATION 2: > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 > :e__0001: OVERALL ENERGY PARAMETER IS -0.2771 > OVERALL BASIS SET ON ATOM IS LAPW > :E1_0001: E( 1)= -0.2771 > APW+lo > :E1_0001: E( 1)= -6.5755 E(BOTTOM)= -6.708 E(TOP)= -6.443 > LOCAL ORBITAL > :E2_0001: E( 2)= -0.7690 E(BOTTOM)= -1.202 E(TOP)= -0.336 > APW+lo > :E2_0001: E( 2)= -0.2771 > LOCAL ORBITAL > :E0_0001: E( 0)= -0.2771 > APW+lo > > > OVERALL ENERGY PARAMETER is changing. > My question:anything wrong in my calculation? > > Best regurd > > Kimia abedi > Iran > > Kimiaabedi25 at gmail.com > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------