Dear All The days I often meet with this divergence problem in the cgwf iterations. what is worse, the Eb is positive instead of negtive sometimes. but i have not found the solutions.
part of the main output file is as follows: ----------------------------------------- denmat: qtot (before DM normalization) = 455.9999 ordern: qtot (after DM normalization) = 290.0000 siesta: iscf = 2 Eharris(eV) = 17793.9460 E_KS(eV) = 11109.2284 dDmax = ******* ordern: enum = 290.0000 ordern: Chemical Potential = -79.8635 eV ordern: Maximum Eigenvalue = 57.3022 eV ordern: Minimum Eigenvalue = ******** eV cgwf: iter = 1 grad = -27.858626 Eb(Ry) = 823.349807 cgwf: iter = 2 grad = -15.806587 Eb(Ry) = 823.805892 cgwf: iter = 3 grad = -19.001196 Eb(Ry) = 824.078716 cgwf: iter = 4 grad = -377768.618436 Eb(Ry) = 676.808670 cgwf: iter = 5 grad = -413934.094832 Eb(Ry) = 676.705857 cgwf: iter = 6 grad = -2269.697419 Eb(Ry) = 814.951717 cgwf: iter = 7 grad = -2104480.408906 Eb(Ry) = 321.199639 cgwf: iter = 8 grad = -2256114.432585 Eb(Ry) = 321.014816 cgwf: iter = 9 grad = -1068.036948 Eb(Ry) = 813.405837 cgwf: iter = 10 grad = -5480632.295132 Eb(Ry) = 109.724955 cgwf: iter = 11 grad = -5301834.664586 Eb(Ry) = 109.652976 cgwf: iter = 12 grad = -713.374290 Eb(Ry) = 811.365649 cgwf: iter = 13 grad = -4178422.679659 Eb(Ry) = 296.730248 cgwf: iter = 14 grad = -4013616.114703 Eb(Ry) = 296.644969 cgwf: iter = 15 grad = -1330.889681 Eb(Ry) = 809.883938 cgwf: iter = 16 grad = -12215482.887707 Eb(Ry) = 105.446331 cgwf: iter = 17 grad = -11805838.338879 Eb(Ry) = 105.346643 cgwf: iter = 18 grad = -866.168864 Eb(Ry) = 806.926564 cgwf: iter = 19 grad = -3479.560860 Eb(Ry) = 794.511516 cgwf: iter = 20 grad = -815774.359311 Eb(Ry) = 610.581559 cgwf: iter = 21 grad = -724656.627223 Eb(Ry) = 610.317506 cgwf: iter = 22 grad = -2601.149962 Eb(Ry) = 801.121314 cgwf: iter = 23 grad = -1009.918614 Eb(Ry) = 797.008558 cgwf: iter = 24 grad = -80115.886606 Eb(Ry) = 674.612118 cgwf: iter = 25 grad = -115954.014857 Eb(Ry) = 672.307068 cgwf: iter = 26 grad = -1793437142.941570 Eb(Ry) = - 1645.886428 cgwf: iter = 27 grad = -3419426816.105326 Eb(Ry) = - 1759.753697 cgwf: iter = 28 grad = ****************** Eb(Ry) = 1389325.201567 cgwf: CG tolerance reached ------------------------------------ The system calculated contains 104 atoms with 62 Si and 42 H atoms. some parameters employed are as follows: --------------------------------------------- PAO.EnergyShift 50 meV meshcutoff 100 Ry DM.MixingWeight 0.5 DM.NumberPulay 5 NeglNonOverlapInt true SolutionMethod OrderN ON.functional Kim ON.RcLWF 15 Ang ON.ChemicalPotential true ON.ChemicalPotentialUse true ON.ChemicalPotentialRc 15 Ang ON.ChemicalPotentialTemperature 0.02 Ry ON.ChemicalPotentialOrder 150 ------------------------------------ I am troubled with this problem for dozens of days. Would you like to help me solve this problem ? thanks.
