TZDP does not exist in Siesta as a predefined basis set. Check the block PAO.Basis in the manual to see a general specification of the basis. Also, there are very old emails of mine dissecting this block - check the list archives.
Cheers, Marcos On Wed, Oct 27, 2010 at 11:01 AM, Roberto Guerra <[email protected]>wrote: > Dear Iukuilin, > > thank you very much for the explanation (yes is a test on bulk Si). > > However, I could not find in the manual any reference for TZDP basis. Where > can I get more info about that? > > Anyway I tried with TZDP and siesta exits with an error: > > ----------------------------------------------------------------------- > > reinit: System Name: bulk silicon > > reinit: > ----------------------------------------------------------------------- > > reinit: System Label: Si > > reinit: > ----------------------------------------------------------------------- > > initatom: Reading input for the pseudopotentials and atomic orbitals > ---------- > > Species number: 1 Label: Si Atomic number: 14 > > Ground state valence configuration: 3s02 3p02 > > Reading pseudopotential information in formatted form from Si.psf > > Valence configuration for pseudopotential generation: > > 3s( 2.00) rc: 1.77 > > 3p( 2.00) rc: 1.96 > > 3d( 0.00) rc: 2.11 > > 4f( 0.00) rc: 2.11 > > For Si, standard SIESTA heuristics set lmxkb to 3 > > (one more than the basis l, including polarization orbitals). > > Use PS.lmax or PS.KBprojectors blocks to override. > > <basis_specs> > > > =============================================================================== > > Si Z= 14 Mass= 28.090 Charge= 0.17977+309 > > Lmxo=1 Lmxkb=3 BasisType=split Semic=F > > L=0 Nsemic=0 Cnfigmx=3 > > n=1 nzeta=3 polorb=0 > > splnorm: 0.15000 > > vcte: 0.0000 > > rinn: 0.0000 > > rcs: 0.0000 0.0000 0.0000 > > lambdas: 1.0000 1.0000 1.0000 > > L=1 Nsemic=0 Cnfigmx=3 > > n=1 nzeta=3 polorb=3 > > splnorm: 0.15000 > > vcte: 0.0000 > > rinn: 0.0000 > > rcs: 0.0000 0.0000 0.0000 > > lambdas: 1.0000 1.0000 1.0000 > > > ------------------------------------------------------------------------------- > > L=0 Nkbl=1 erefs: 0.17977+309 > > L=1 Nkbl=1 erefs: 0.17977+309 > > L=2 Nkbl=1 erefs: 0.17977+309 > > L=3 Nkbl=1 erefs: 0.17977+309 > > > =============================================================================== > > </basis_specs> > > atom: Called for Si (Z = 14) > > read_vps: Pseudopotential generation method: > > read_vps: ATM 3.2.2 Troullier-Martins > > Total valence charge: 4.00000 > > xc_check: Exchange-correlation functional: > > xc_check: Ceperley-Alder > > V l=0 = -2*Zval/r beyond r= 1.7304 > > V l=1 = -2*Zval/r beyond r= 1.9124 > > V l=2 = -2*Zval/r beyond r= 2.0613 > > V l=3 = -2*Zval/r beyond r= 2.0613 > > All V_l potentials equal beyond r= 2.0613 > > This should be close to max(r_c) in ps generation > > All pots = -2*Zval/r beyond r= 2.0613 > > VLOCAL1: 99.0% of the norm of Vloc inside 10.216 Ry > > VLOCAL1: 99.9% of the norm of Vloc inside 23.282 Ry > > atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.45560 > > atom: Maximum radius for r*vlocal+2*Zval: 2.14012 > > GHOST: No ghost state for L = 0 > > GHOST: No ghost state for L = 1 > > GHOST: No ghost state for L = 2 > > GHOST: No ghost state for L = 3 > > KBgen: Kleinman-Bylander projectors: > > l= 0 rc= 2.278153 el= -0.799096 Ekb= 4.869031 kbcos= 0.287206 > > l= 1 rc= 2.306811 el= -0.306208 Ekb= 1.488642 kbcos= 0.299503 > > l= 2 rc= 2.335829 el= 0.002313 Ekb= -2.242496 kbcos= -0.060287 > > l= 3 rc= 2.425092 el= 0.003402 Ekb= -0.691526 kbcos= -0.006818 > > KBgen: Total number of Kleinman-Bylander projectors: 16 > > atom: > ------------------------------------------------------------------------- > > atom: SANKEY-TYPE ORBITALS: > > atom: Selected multiple-zeta basis: split > > SPLIT: Orbitals with angular momentum L= 0 > > SPLIT: Basis orbitals for state 3s > > SPLIT: PAO cut-off radius determined from an > > SPLIT: energy shift= 0.020000 Ry > > izeta = 1 > > lambda = 1.000000 > > rc = 5.007352 > > energy = -0.780363 > > kinetic = 0.585502 > > potential(screened) = -1.365866 > > potential(ionic) = -3.844067 > > izeta = 2 > > rmatch = 4.418952 > > splitnorm = 0.150000 > > energy = -0.681269 > > kinetic = 0.898385 > > potential(screened) = -1.579654 > > potential(ionic) = -4.162469 > > WARNING: Minimum split_norm parameter: 0.07713. Will not be able to > generate orbital with split_norm = 0.07500 > > See manual for new split options > > See manual for new split options > > ERROR STOP from Node: 0 > > ERROR STOP from Node: 0 > > [cli_0]: aborting job: > > application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 > > exit status of rank 0: killed by signal 9 > > I tried also with other basis but I get the same error. > > Roberto > > In date 27/10/10 08:57:41, kuilin lu you wrote: > > > Dear Roberto Guerra, > > > > > > "Optical: Number of bands = 26" > > > --> are you running the Si example? The example has 2 Si atom > > > with DZP basis set. If you use DZP basis set, the maximum number of > > > possible band for the example is 26, since each of Si atom could > > > produce 13 bands under DZP basis. > > > if you want to increase the number of states, set basis set to TZDP > > > or something else(see manual). > > > > > > NumberOfEigenStates and Optical.NumberOfBands must be less than > > > the maximum possible number. > > > MeshCutoff has nothing to do with this. > > > > > > Best Wishes > > > lukuilin > > > > > > On Tue, Oct 26, 2010 at 10:35 PM, Roberto Guerra <[email protected]> > wrote: > > > > Hi, > > > > > > > > I cannot find a way to increase the number of states involved in the > > > > calculation of the dielectric function: no matter on the input it says > > > > > > > > Optical: Number of bands = 26 > > > > > > > > I tried increasing MeshCutoff, NumberOfEigenStates, > > > > Optical.NumberOfBands, but it's stuck at 26. Any ideas? > > > > > > > > Roberto > >
