Dear Mogus:I think, the OrderN method is generally much more fragile than diagonalisation,so that you should not expect that it goes by itself from scratch.In your case, asterisks indicate that your calculation goes astrayearly enough (iter 9).In fact you are not obliged to use OrderN just for the sake of it,once your system has more than 100 atoms. In many cases, you'llgo ahead just fine with systems of many hundreds of atoms anddiagonalisation, and spare yourself many troubles. OrderN is justan option to make calculation faster, if possible.I'd suggest the following approach:1. Check that the structure is OK. It does not have to be pre-relaxed by VASPor whatever, but you should exclude error in the units (Bohr / Ang),wrong translation vectors, atoms sitting on top of the others, etc.It seems obvious but in fact a large fraction of problems comes from his kind of things. Any visualisation of structure would be helpful.2. Make a Diagon run and save the density matrix; later on start OrderNfrom it, and not from scratch.3. Also from Diagon calculation, check that you have a band gap(in the right place), and write down the Fermi energy for the use with OrderN.4. Carefully try OrderN to see if it would work fine and faster than Diagon.Be prudent with mixing parameters. Look at how the things changefrom one iteration to the other and tune the parameters accordingly(to have a good yet stable convergence). Good luckAndrei -- prof. Andrei Postnikov -- tel. +33-372749149 -- -- University of Lorraine - Laboratoire de Chimie/Physique - A2MC ICPM, 1 Bd Arago - BP 95823, F-57078 Metz Cedex 03, France ------------------------------------------------------------------------
----- Mochena, Mogus D. <mogus.moch...@famu.edu> a écrit : Dear Siesta Users: > I am trying to use ORDERN solutionmethod to optimize a quantum dot of CdSe > with 90 atoms of Cd and 90 atoms of Se. Actually the system was optimized > with VASP and the optimized coordinates were being used to validate SIESTA > input parameters prior to > using SIESTA for larger systems. The diagonal solution method ran fine > (single point calculation). When I tried to run the ORDERN solution method, > some results (numbers) are getting too large and producing asterisks or a NAN > (I think). I don't know how to > fix the problem. I used the diagonal method results (Md.UseSaveXV) to run the > ordern calculation. Please see the output file below. I placed the > coordinates at the end of the file. > siesta: System type = molecule > > initatomlists: Number of atoms, orbitals, and projectors: 180 2520 2880 > > siesta: ******************** Simulation parameters > **************************** > siesta: > siesta: The following are some of the parameters of the simulation. > siesta: A complete list of the parameters used, including default values, > siesta: can be found in file out.fdf > siesta: > redata: Non-Collinear-spin run = F > redata: SpinPolarized (Up/Down) run = F > redata: Number of spin components = 1 > redata: Long output = F > redata: Number of Atomic Species = 2 > redata: Charge density info will appear in .RHO file > redata: Write Mulliken Pop. = NO > redata: Mesh Cutoff = 100.0000 Ry > redata: Net charge of the system = 0.0000 |e| > redata: Max. number of SCF Iter = 100 > redata: Performing Pulay mixing using = 8 iterations > redata: Mix DM in first SCF step ? = F > redata: Write Pulay info on disk? = F > redata: Discard 1st Pulay DM after kick = F > redata: New DM Mixing Weight = 0.0500 > redata: New DM Occupancy tolerance = 0.000000000001 > redata: No kicks to SCF > redata: DM Mixing Weight for Kicks = 0.5000 > redata: DM Tolerance for SCF = 0.000100 > redata: Require Energy convergence for SCF = F > redata: DM Energy tolerance for SCF = 0.000100 eV > redata: Require Harris convergence for SCF = F > redata: DM Harris energy tolerance for SCF = 0.000100 eV > redata: Using Saved Data (generic) = F > redata: Use continuation files for DM = F > redata: Neglect nonoverlap interactions = F > redata: Method of Calculation = Order-N > redata: Fix the spin of the system = F > redata: Maximum number of iterations = 1000 > redata: Relative tolerance = 0.10D-07 > redata: Eta (Fermi level parameter) = 0.0000 Ry > redata: Radius of LWFs = 9.5000 Bohr > redata: Use continuation files for LWF = F > redata: Method to build LWFs = kim > redata: Dynamics option = CG coord. optimization > redata: Variable cell = F > redata: Use continuation files for CG = F > redata: Max atomic displ per move = 0.2000 Bohr > redata: Maximum number of CG moves = 0 > redata: Force tolerance = 0.0004 Ry/Bohr > redata: > *********************************************************************** > Total number of electrons: 1620.000000 > Total ionic charge: 1620.000000 > > * ProcessorY, Blocksize: 4 24 > > Kpoints in: 1 . Kpoints trimmed: 1 > > siesta: k-grid: Number of k-points = 1 > siesta: k-grid: Cutoff (effective) = 15.000 Ang > siesta: k-grid: Supercell and displacements > siesta: k-grid: 1 0 0 0.000 > siesta: k-grid: 0 1 0 0.000 > siesta: k-grid: 0 0 1 0.000 > > * Maximum dynamic memory allocated = 2 MB > > siesta: ============================== > Begin CG move = 0 > ============================== > > outcell: Unit cell vectors (Ang): > 30.000000 0.000000 0.000000 > 0.000000 30.000000 0.000000 > 0.000000 0.000000 33.000000 > > outcell: Cell vector modules (Ang) : 30.000000 30.000000 33.000000 > outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 > outcell: Cell volume (Ang**3) : 29700.0000 > New_DM. Step: 1 > Initializing Density Matrix... > > InitMesh: MESH = 192 x 192 x 200 = 7372800 > InitMesh: Mesh cutoff (required, used) = 100.000 101.516 Ry > > * Maximum dynamic memory allocated = 96 MB > > ordern: enum = 1620.0000 > > ordern: ioptlwf = 1 > cgwf: iter = 1 grad = -13309.295579 Eb(Ry) = -35.920311 > cgwf: iter = 2 grad = -875.312479 Eb(Ry) = -224.052102 > cgwf: iter = 3 grad = -804.839212 Eb(Ry) = -297.009411 > cgwf: iter = 4 grad = -787.933037 Eb(Ry) = -335.679396 > cgwf: iter = 5 grad = -548.825162 Eb(Ry) = -370.115358 > cgwf: iter = 6 grad = -401.459453 Eb(Ry) = -402.345543 > cgwf: iter = 7 grad = -447.331404 Eb(Ry) = -426.036489 > cgwf: iter = 8 grad = -10719.766928 Eb(Ry) = -480.011082 > cgwf: iter = 9 grad = -7474886.632370 Eb(Ry) = 973.896833 > cgwf: iter = 10 grad = -9111218.434560 Eb(Ry) = 981.923886 > cgwf: iter = 11 grad = -662.512503 Eb(Ry) = -433.223962 > cgwf: iter = 12 grad = -1152.025619 Eb(Ry) = -436.301982 > cgwf: iter = 13 grad = ****************** Eb(Ry) = 336795.715075 > > cgwf: CG tolerance reached > > denmat: qtot (before DM normalization) = ************ > ordern: qtot (after DM normalization) = 1620.0000 > > siesta: Program's energy decomposition (eV): > siesta: Ebs = -114.121292 > siesta: Eions = 157023.797227 > siesta: Ena = 6823.072205 > siesta: Ekin = 95712.331784 > siesta: Enl = -55252.000243 > siesta: DEna = -0.000105 > siesta: DUscf = 0.000000 > siesta: DUext = 0.000000 > siesta: Exc = -30948.368391 > siesta: eta*DQ = 0.000000 > siesta: Emadel = 0.000000 > siesta: Emeta = 0.000000 > siesta: Emolmec = 0.000000 > siesta: Ekinion = 0.000000 > siesta: Eharris = -126902.547155 > siesta: Etot = -140688.761978 > siesta: FreeEng = -140688.761978 > > siesta: iscf = 1 > Eharris(eV) = -126902.5472 E_KS(eV) = -140688.7620 dDmax = ******* > > timer: Routine,Calls,Time,% = IterSCF 1 1029.922 94.40 > elaps: Routine,Calls,Wall,% = IterSCF 1 32.581 94.04 > > ordern: enum = 1620.0000 > cgwf: iter = 1 grad = ****************** Eb(Ry) = ************** > cgwf: iter = 2 grad = ****************** Eb(Ry) = ************** > cgwf: iter = 3 grad = NaN Eb(Ry) = ************** > cgwf: iter = 4 grad = NaN Eb(Ry) = NaN > cgwf: iter = 5 grad = NaN Eb(Ry) = NaN > cgwf: iter = 6 grad = NaN Eb(Ry) = NaN > cgwf: iter = 7 grad = NaN Eb(Ry) = NaN > cgwf: iter = 8 grad = NaN Eb(Ry) = NaN > > > > > > > >coor: Atomic-coordinates input format = Cartesian coordinates > coor: (in Angstroms) > > ioxv: Reading coordinates and velocities from file > ! Info in XV file prevails over previous structure input > > siesta: Atomic coordinates (Bohr) and species > siesta: -16.25165 -9.38290 -1.65824 1 1 > siesta: -16.25165 -4.69145 -8.29118 1 2 > siesta: -16.25165 -4.69145 4.97471 1 3 > siesta: -16.25165 9.38290 4.97471 1 4 > siesta: -16.25165 4.69145 -1.65824 1 5 > siesta: -16.25165 4.69145 11.60765 1 6 > siesta: -12.18874 -11.72862 -8.29118 1 7 > siesta: -12.18874 -11.72862 4.97471 1 8 > siesta: -12.18874 -2.34572 -14.92412 1 9 > siesta: -12.18874 -2.34572 -1.65824 1 10 > siesta: -12.18874 -2.34572 11.60765 1 11 > siesta: -12.18874 11.72862 -1.65824 1 12 > siesta: -12.18874 11.72862 11.60765 1 13 > siesta: -12.18874 2.34572 -8.29118 1 14 > siesta: -12.18874 2.34572 4.97471 1 15 > siesta: -8.12583 -9.38290 -14.92412 1 16 > siesta: -8.12583 -9.38290 -1.65824 1 17 > siesta: -8.12583 -9.38290 11.60765 1 18 > siesta: -8.12583 -4.69145 -8.29118 1 19 > siesta: -8.12583 -4.69145 4.97471 1 20 > siesta: -8.12583 9.38290 -8.29118 1 21 > siesta: -8.12583 9.38290 4.97471 1 22 > siesta: -8.12583 4.69145 -14.92412 1 23 > siesta: -8.12583 4.69145 -1.65824 1 24 > siesta: -8.12583 4.69145 11.60765 1 25 > siesta: -4.06291 -16.42007 -1.65824 1 26 > siesta: -4.06291 -16.42007 11.60765 1 27 > siesta: -4.06291 -11.72862 -8.29118 1 28 > siesta: -4.06291 -11.72862 4.97471 1 29 > siesta: -4.06291 -2.34572 -14.92412 1 30 > siesta: -4.06291 -2.34572 -1.65824 1 31 > siesta: -4.06291 -2.34572 11.60765 1 32 > siesta: -4.06291 16.42007 -8.29118 1 33 > siesta: -4.06291 16.42007 4.97471 1 34 > siesta: -4.06291 11.72862 -14.92412 1 35 > siesta: -4.06291 11.72862 -1.65824 1 36 > siesta: -4.06291 11.72862 11.60765 1 37 > siesta: -4.06291 2.34572 -8.29118 1 38 > siesta: -4.06291 2.34572 4.97471 1 39 > siesta: 16.25165 -9.38290 -1.65824 1 40 > siesta: 16.25165 -4.69145 -8.29118 1 41 > siesta: 16.25165 -4.69145 4.97471 1 42 > siesta: 16.25165 9.38290 4.97471 1 43 > siesta: 16.25165 4.69145 -1.65824 1 44 > siesta: 16.25165 4.69145 11.60765 1 45 > siesta: 12.18874 -11.72862 -8.29118 1 46 > siesta: 12.18874 -11.72862 4.97471 1 47 > siesta: 12.18874 -2.34572 -14.92412 1 48 > siesta: 12.18874 -2.34572 -1.65824 1 49 > siesta: 12.18874 -2.34572 11.60765 1 50 > siesta: 12.18874 11.72862 -1.65824 1 51 > siesta: 12.18874 11.72862 11.60765 1 52 > siesta: 12.18874 2.34572 -8.29118 1 53 > siesta: 12.18874 2.34572 4.97471 1 54 > siesta: 8.12583 -9.38290 -14.92412 1 55 > siesta: 8.12583 -9.38290 -1.65824 1 56 > siesta: 8.12583 -9.38290 11.60765 1 57 > siesta: 8.12583 -4.69145 -8.29118 1 58 > siesta: 8.12583 -4.69145 4.97471 1 59 > siesta: 8.12583 9.38290 -8.29118 1 60 > siesta: 8.12583 9.38290 4.97471 1 61 > siesta: 8.12583 4.69145 -14.92412 1 62 > siesta: 8.12583 4.69145 -1.65824 1 63 > siesta: 8.12583 4.69145 11.60765 1 64 > siesta: 4.06291 -16.42007 -1.65824 1 65 > siesta: 4.06291 -16.42007 11.60765 1 66 > siesta: 4.06291 -11.72862 -8.29118 1 67 > siesta: 4.06291 -11.72862 4.97471 1 68 > siesta: 4.06291 -2.34572 -14.92412 1 69 > siesta: 4.06291 -2.34572 -1.65824 1 70 > siesta: 4.06291 -2.34572 11.60765 1 71 > siesta: 4.06291 16.42007 -8.29118 1 72 > siesta: 4.06291 16.42007 4.97471 1 73 > siesta: 4.06291 11.72862 -14.92412 1 74 > siesta: 4.06291 11.72862 -1.65824 1 75 > siesta: 4.06291 11.72862 11.60765 1 76 > siesta: 4.06291 2.34572 -8.29118 1 77 > siesta: 4.06291 2.34572 4.97471 1 78 > siesta: 0.00000 -18.76579 4.97471 1 79 > siesta: 0.00000 -9.38290 -14.92412 1 80 > siesta: 0.00000 -9.38290 -1.65824 1 81 > siesta: 0.00000 -9.38290 11.60765 1 82 > siesta: 0.00000 -4.69145 -8.29118 1 83 > siesta: 0.00000 -4.69145 4.97471 1 84 > siesta: 0.00000 18.76579 -1.65824 1 85 > siesta: 0.00000 9.38290 -8.29118 1 86 > siesta: 0.00000 9.38290 4.97471 1 87 > siesta: 0.00000 4.69145 -14.92412 1 88 > siesta: 0.00000 4.69145 -1.65824 1 89 > siesta: 0.00000 4.69145 11.60765 1 90 > siesta: -16.25165 -9.38290 -6.63294 2 91 > siesta: -16.25165 -4.69145 -13.26588 2 92 > siesta: -16.25165 -4.69145 0.00000 2 93 > siesta: -16.25165 9.38290 0.00000 2 94 > siesta: -16.25165 4.69145 -6.63294 2 95 > siesta: -16.25165 4.69145 6.63294 2 96 > siesta: -12.18874 -11.72862 -13.26588 2 97 > siesta: -12.18874 -11.72862 0.00000 2 98 > siesta: -12.18874 -2.34572 -6.63294 2 99 > siesta: -12.18874 -2.34572 6.63294 2 100 > siesta: -12.18874 11.72862 -6.63294 2 101 > siesta: -12.18874 11.72862 6.63294 2 102 > siesta: -12.18874 2.34572 -13.26588 2 103 > siesta: -12.18874 2.34572 13.26588 2 104 > siesta: -12.18874 2.34572 0.00000 2 105 > siesta: -8.12583 -9.38290 -6.63294 2 106 > siesta: -8.12583 -9.38290 6.63294 2 107 > siesta: -8.12583 -4.69145 -13.26588 2 108 > siesta: -8.12583 -4.69145 13.26588 2 109 > siesta: -8.12583 -4.69145 0.00000 2 110 > siesta: -8.12583 9.38290 -13.26588 2 111 > siesta: -8.12583 9.38290 13.26588 2 112 > siesta: -8.12583 9.38290 0.00000 2 113 > siesta: -8.12583 4.69145 -6.63294 2 114 > siesta: -8.12583 4.69145 6.63294 2 115 > siesta: -4.06291 -16.42007 -6.63294 2 116 > siesta: -4.06291 -16.42007 6.63294 2 117 > siesta: -4.06291 -11.72862 -13.26588 2 118 > siesta: -4.06291 -11.72862 13.26588 2 119 > siesta: -4.06291 -11.72862 0.00000 2 120 > siesta: -4.06291 -2.34572 -6.63294 2 121 > siesta: -4.06291 -2.34572 6.63294 2 122 > siesta: -4.06291 16.42007 -13.26588 2 123 > siesta: -4.06291 16.42007 0.00000 2 124 > siesta: -4.06291 11.72862 -6.63294 2 125 > siesta: -4.06291 11.72862 6.63294 2 126 > siesta: -4.06291 2.34572 -13.26588 2 127 > siesta: -4.06291 2.34572 13.26588 2 128 > siesta: -4.06291 2.34572 0.00000 2 129 > siesta: 16.25165 -9.38290 -6.63294 2 130 > siesta: 16.25165 -4.69145 -13.26588 2 131 > siesta: 16.25165 -4.69145 0.00000 2 132 > siesta: 16.25165 9.38290 0.00000 2 133 > siesta: 16.25165 4.69145 -6.63294 2 134 > siesta: 16.25165 4.69145 6.63294 2 135 > siesta: 12.18874 -11.72862 -13.26588 2 136 > siesta: 12.18874 -11.72862 0.00000 2 137 > siesta: 12.18874 -2.34572 -6.63294 2 138 > siesta: 12.18874 -2.34572 6.63294 2 139 > siesta: 12.18874 11.72862 -6.63294 2 140 > siesta: 12.18874 11.72862 6.63294 2 141 > siesta: 12.18874 2.34572 -13.26588 2 142 > siesta: 12.18874 2.34572 13.26588 2 143 > siesta: 12.18874 2.34572 0.00000 2 144 > siesta: 8.12583 -9.38290 -6.63294 2 145 > siesta: 8.12583 -9.38290 6.63294 2 146 > siesta: 8.12583 -4.69145 -13.26588 2 147 > siesta: 8.12583 -4.69145 13.26588 2 148 > siesta: 8.12583 -4.69145 0.00000 2 149 > siesta: 8.12583 9.38290 -13.26588 2 150 > siesta: 8.12583 9.38290 13.26588 2 151 > siesta: 8.12583 9.38290 0.00000 2 152 > siesta: 8.12583 4.69145 -6.63294 2 153 > siesta: 8.12583 4.69145 6.63294 2 154 > siesta: 4.06291 -16.42007 -6.63294 2 155 > siesta: 4.06291 -16.42007 6.63294 2 156 > siesta: 4.06291 -11.72862 -13.26588 2 157 > siesta: 4.06291 -11.72862 13.26588 2 158 > siesta: 4.06291 -11.72862 0.00000 2 159 > siesta: 4.06291 -2.34572 -6.63294 2 160 > siesta: 4.06291 -2.34572 6.63294 2 161 > siesta: 4.06291 16.42007 -13.26588 2 162 > siesta: 4.06291 16.42007 0.00000 2 163 > siesta: 4.06291 11.72862 -6.63294 2 164 > siesta: 4.06291 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