| Executable : siesta | |
| Version : 5.4.2 | |
| Architecture : x86_64 | |
| Compiler version: GNU-14.3.0 | |
| Compiler flags : -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem <prefix>/include -I<prefix>/_build_env/include -fdebug-prefix-map=<prefix>/work=/usr/local/src/conda/siesta-5.4.2 -fdebug-prefix-map=<prefix>=/usr/local/src/conda-prefix -I<prefix>/lib -fallow-argument-mismatch -O3 | |
| Parallelisations: none | |
| NetCDF support | |
| NetCDF-4 support | |
| Lua support | |
| DFT-D3 support | |
| Runtime information: | |
| * Directory : /home/apolyukhin/Development/HPRO/examples/Diamond/aobasis | |
| * Running in serial mode. | |
| >> Start of run: 31-JAN-2026 22:37:41 | |
| *********************** | |
| * WELCOME TO SIESTA * | |
| *********************** | |
| NOTE: Siesta V5 introduces some new defaults for basis-set generation | |
| NOTE: which might lead to slightly different numerical results. | |
| NOTE: Please see the manual for full details and compatibility measures. | |
| reinit: Reading from standard input | |
| reinit: Dumping input in INPUT_TMP.08556 | |
| ************************** Dump of input data file **************************** | |
| SystemName Diamond | |
| SystemLabel siesta | |
| NumberOfAtoms 2 | |
| NumberOfSpecies 1 | |
| %block ChemicalSpeciesLabel | |
| 1 6 C | |
| %endblock ChemicalSpeciesLabel | |
| LatticeConstant 3.567 Ang | |
| %block LatticeVectors | |
| 0.0 0.5 0.5 | |
| 0.5 0.0 0.5 | |
| 0.5 0.5 0.0 | |
| %endblock LatticeVectors | |
| AtomicCoordinatesFormat Fractional | |
| %block AtomicCoordinatesAndAtomicSpecies | |
| 0.00 0.00 0.00 1 | |
| 0.25 0.25 0.25 1 | |
| %endblock AtomicCoordinatesAndAtomicSpecies | |
| PAO.BasisSize DZP | |
| PAO.BasisType nodes | |
| %block PAO.Basis | |
| C 2 | |
| n=2 0 2 | |
| 0.000 0.000 | |
| 1.000 1.000 | |
| n=2 1 2 P | |
| 0.000 0.000 | |
| 1.000 1.000 | |
| %endblock PAO.Basis | |
| %block kgrid_Monkhorst_Pack | |
| 4 0 0 0.0 | |
| 0 4 0 0.0 | |
| 0 0 4 0.0 | |
| %endblock kgrid_Monkhorst_Pack | |
| SolutionMethod diagon | |
| OccupationFunction MP | |
| ElectronicTemperature 0.0000 eV | |
| MaxSCFIterations 300 | |
| MeshCutoff 320.0 Ry | |
| DM.Tolerance 1.E-6 | |
| SCF.H.Converge F | |
| UseSaveData F | |
| DM.UseSaveDM F | |
| SpinOrbit F | |
| Diag.ParallelOverK T | |
| ************************** End of input data file ***************************** | |
| reinit: ----------------------------------------------------------------------- | |
| reinit: System Name: Diamond | |
| reinit: ----------------------------------------------------------------------- | |
| reinit: System Label: siesta | |
| reinit: ----------------------------------------------------------------------- | |
| initatom: Reading input for the pseudopotentials and atomic orbitals ---------- | |
| Species number: 1 Atomic number: 6 Label: C | |
| Ground state valence configuration (from tables): 2s02 2p02 3d00 4f00 | |
| ---- Processing specs for species: C | |
| Reading pseudopotential information in PSML from: | |
| C.psml | |
| PSML file version: 1.1 | |
| Using libxc ids: 101 130 | |
| GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb | |
| PSML uuid: 297821e0-be41-11e7-6802-e1ff7dfff095 | |
| ---- Pseudopotential check for C | |
| Pseudized shells: | |
| 2s( 2.00) rc: 1.20 | |
| 2p( 2.00) rc: 1.26 | |
| Valence configuration for ps generation: 2s:2p: Total charge: 4.000000 | |
| C: adding empty (pol) shell: 3d | |
| For C, 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. | |
| C pseudopotential only contains V_ls up to l=1 -- lmxkb reset. | |
| <basis_specs> | |
| =============================================================================== | |
| C Z= 6 Mass= 12.011 Charge= 0.17977+309 | |
| Lmxo=2 Lmxkb= 1 BasisType=nodes Semic=F | |
| L=0 Nsemic=0 Cnfigmx=2 | |
| i=1 nzeta=2 polorb=0 (2s) | |
| splnorm: 0.15000 | |
| vcte: 40.000 | |
| rinn: -0.90000 | |
| qcoe: 0.0000 | |
| qyuk: 0.0000 | |
| qwid: 0.10000E-01 | |
| rcs: 0.0000 0.0000 | |
| lambdas: 1.0000 1.0000 | |
| L=1 Nsemic=0 Cnfigmx=2 | |
| i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively) | |
| splnorm: 0.15000 | |
| vcte: 40.000 | |
| rinn: -0.90000 | |
| qcoe: 0.0000 | |
| qyuk: 0.0000 | |
| qwid: 0.10000E-01 | |
| rcs: 0.0000 0.0000 | |
| lambdas: 1.0000 1.0000 | |
| L=2 Nsemic=0 Cnfigmx=3 | |
| i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p) | |
| ------------------------------------------------------------------------------- | |
| L=0 Nkbl=1 erefs: 0.17977+309 | |
| L=1 Nkbl=1 erefs: 0.17977+309 | |
| =============================================================================== | |
| </basis_specs> | |
| Using PAO.SplitTailNorm | |
| atom: Called for C (Z = 6) | |
| NOTE: C pseudopotential has channels up to l= 1 | |
| NOTE: PAOs with higher l will be generated with V_local | |
| Maximum radius (at nrval) set to 50.00000 8518 | |
| read_vps: Pseudopotential generation method: | |
| read_vps: ONCVPSP-3.Hamann's oncvpsp | |
| Valence charge in pseudo generation: 4.00000 | |
| read_vps: Pseudopotential includes a core correction: | |
| read_vps: Pseudo-core for xc-correction | |
| xc_check: Exchange-correlation functional: | |
| xc_check: Ceperley-Alder | |
| xc_check: WARNING: Pseudopotential generated with GGA PBE functional | |
| Got Vlocal (oncv-fit) from psml data | |
| Choosing vlocal chloc cutoff: 4.122282 | |
| qtot up to nchloc: 4.00001153 | |
| atom: Maximum radius for chlocal: 4.12228 | |
| atom: Maximum radius for r*vlocal+2*Zval: 4.12228 | |
| Reading KB projs from C psml data | |
| Using scalar-relativistic projectors in PSML file | |
| PSML: Kleinman-Bylander projectors: | |
| l= 0 rc= 1.219773 Ekb= 12.963096 | |
| l= 0 rc= 1.219773 Ekb= 0.771007 | |
| l= 1 rc= 1.278952 Ekb= -8.399923 | |
| l= 1 rc= 1.278952 Ekb= -1.755033 | |
| PSML: Total number of Kleinman-Bylander projectors: 8 | |
| atom: ------------------------------------------------------------------------- | |
| atom: SANKEY-TYPE ORBITALS: | |
| atom: Selected multiple-zeta basis: nodes | |
| NODES: Orbitals with angular momentum L= 0 | |
| NODES: Basis orbitals for state 2s | |
| NODES: PAO cut-off radius determinated from an | |
| NODES: energy shift= 0.010000 Ry | |
| izeta = 1 | |
| lambda = 1.000000 | |
| rc = 4.511437 | |
| energy = -0.990536 | |
| kinetic = 0.937580 | |
| potential(screened) = -1.928116 | |
| potential(ionic) = -5.484011 | |
| izeta = 2 | |
| lambda = 1.000000 | |
| rc = 4.511437 | |
| energy = 0.891142 | |
| kinetic = 1.793173 | |
| potential(screened) = -0.902030 | |
| potential(ionic) = -3.534576 | |
| NODES: Orbitals with angular momentum L= 1 | |
| NODES: Basis orbitals for state 2p | |
| NODES: PAO cut-off radius determinated from an | |
| NODES: energy shift= 0.010000 Ry | |
| izeta = 1 | |
| lambda = 1.000000 | |
| rc = 5.490449 | |
| energy = -0.370949 | |
| kinetic = 2.425333 | |
| potential(screened) = -2.796282 | |
| potential(ionic) = -6.202636 | |
| izeta = 2 | |
| lambda = 1.000000 | |
| rc = 5.490449 | |
| energy = 0.680157 | |
| kinetic = 2.141732 | |
| potential(screened) = -1.461575 | |
| potential(ionic) = -3.873772 | |
| *Note: V_local used for l= 2 | |
| ** Using vlocal for PAOs with L= 2 | |
| POLgen: Perturbative polarization orbital with L= 2 | |
| POLgen: Polarization orbital for state 2p | |
| *Note: V_local used for lpol= 2 | |
| ** Using vlocal for PAOs with L= 2 | |
| Split based on tail norm | |
| izeta = 1 | |
| rc = 5.490449 | |
| energy = 1.123484 | |
| kinetic = 2.219016 | |
| potential(screened) = -1.095531 | |
| potential(ionic) = -3.908003 | |
| atom: Total number of Sankey-type orbitals: 13 | |
| atm_pop: Valence configuration (for local Pseudopot. screening): | |
| 2s( 2.00) | |
| 2p( 2.00) | |
| 3d( 0.00) | |
| Vna: chval, zval: 4.00000 4.00000 | |
| Vna: Cut-off radius for the neutral-atom potential: 5.490449 | |
| comcore: Pseudo-core radius Rcore= 1.671741 | |
| atom: _________________________________________________________________________ | |
| prinput: Basis input | |
| PAO.BasisType nodes | |
| %block ChemicalSpeciesLabel | |
| 1 6 C # Species index, atomic number, species label | |
| %endblock ChemicalSpeciesLabel | |
| %block PAO.Basis # Define Basis set | |
| # WARNING: This information might be incomplete! | |
| C 2 # Species label, number of l-shells | |
| n=2 0 2 # n, l, Nzeta | |
| 4.511 4.511 | |
| 1.000 1.000 | |
| n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol | |
| 5.490 5.490 | |
| 1.000 1.000 | |
| %endblock PAO.Basis | |
| prinput: ---------------------------------------------------------------------- | |
| Dumping basis to NetCDF file C.ion.nc | |
| coor: Atomic-coordinates input format = Fractional | |
| siesta: Atomic coordinates (Bohr) and species | |
| siesta: 0.00000 0.00000 0.00000 1 1 | |
| siesta: 1.68516 1.68516 1.68516 1 2 | |
| siesta: System type = bulk | |
| initatomlists: Number of atoms, orbitals, and projectors: 2 26 16 | |
| 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: Spin configuration = none | |
| redata: Number of spin components = 1 | |
| redata: Time-Reversal Symmetry = T | |
| redata: Spin spiral = F | |
| redata: Long output = F | |
| redata: Number of Atomic Species = 1 | |
| redata: Charge density info will appear in .RHO file | |
| redata: Write Mulliken charges (when) = none | |
| redata: Write Mulliken Pop. = NO | |
| redata: Write Hirshfeld charges (when) = none | |
| redata: Write Voronoi charges (when) = none | |
| redata: Write spin charge (when) = none | |
| redata: Matel table size (NRTAB) = 1024 | |
| redata: Mesh Cutoff = 320.0000 Ry | |
| redata: Net charge of the system = 0.0000 |e| | |
| redata: Min. number of SCF Iter = 0 | |
| redata: Max. number of SCF Iter = 300 | |
| redata: SCF convergence failure will abort job | |
| redata: SCF mix quantity = Hamiltonian | |
| redata: Mix DM or H after convergence = F | |
| redata: Recompute H after scf cycle = F | |
| redata: Mix DM in first SCF step = T | |
| redata: Write Pulay info on disk = F | |
| redata: New DM Occupancy tolerance = 0.000000000001 | |
| redata: No kicks to SCF | |
| redata: DM Mixing Weight for Kicks = 0.5000 | |
| redata: Require Harris convergence for SCF = F | |
| redata: Harris energy tolerance for SCF = 0.000100 eV | |
| redata: Require DM convergence for SCF = T | |
| redata: DM tolerance for SCF = 0.000001 | |
| redata: Require EDM convergence for SCF = F | |
| redata: EDM tolerance for SCF = 0.001000 eV | |
| redata: Require H convergence for SCF = F | |
| redata: Hamiltonian tolerance for SCF = 0.001000 eV | |
| redata: Require (free) Energy convergence for SCF = F | |
| redata: (free) Energy tolerance for SCF = 0.000100 eV | |
| redata: Using DFT-D3 dispersion = F | |
| redata: Using Saved Data (generic) = F | |
| redata: Use continuation files for DM = F | |
| redata: Neglect nonoverlap interactions = F | |
| redata: Method of Calculation = Diagonalization | |
| redata: Electronic Temperature = 0.0000 K | |
| redata: Fix the spin of the system = F | |
| redata: Max. number of TDED Iter = 1 | |
| redata: Number of TDED substeps = 3 | |
| redata: Dynamics option = Single-point calculation | |
| mix.SCF: Pulay mixing = Pulay | |
| mix.SCF: Variant = stable | |
| mix.SCF: History steps = 2 | |
| mix.SCF: Linear mixing weight = 0.250000 | |
| mix.SCF: Mixing weight = 0.250000 | |
| mix.SCF: SVD condition = 0.1000E-07 | |
| redata: Save all siesta data in one NC = F | |
| redata: *********************************************************************** | |
| %block SCF.Mixers | |
| Pulay | |
| %endblock SCF.Mixers | |
| %block SCF.Mixer.Pulay | |
| # Mixing method | |
| method pulay | |
| variant stable | |
| # Mixing options | |
| weight 0.2500 | |
| weight.linear 0.2500 | |
| history 2 | |
| %endblock SCF.Mixer.Pulay | |
| DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation | |
| Size of DM history Fstack: 1 | |
| Total number of electrons: 8.000000 | |
| Total ionic charge: 8.000000 | |
| k-point displ. along 1 input, could be: 0.00 0.50 | |
| k-point displ. along 2 input, could be: 0.00 0.50 | |
| k-point displ. along 3 input, could be: 0.00 0.50 | |
| Kpoints in: 48 . Kpoints trimmed: 44 | |
| siesta: k-grid: Number of k-points = 44 | |
| siesta: k-points from Monkhorst-Pack grid | |
| siesta: k-cutoff (effective) = 5.044 Ang | |
| siesta: k-point supercell and displacements | |
| siesta: k-grid: 4 0 0 0.000 | |
| siesta: k-grid: 0 4 0 0.000 | |
| siesta: k-grid: 0 0 4 0.000 | |
| diag: Algorithm = D&C | |
| diag: Used triangular part = Lower | |
| diag: Absolute tolerance = 0.100E-15 | |
| diag: Orthogonalization factor = 0.100E-05 | |
| diag: Memory factor = 1.0000 | |
| superc: Internal auxiliary supercell: 5 x 5 x 5 = 125 | |
| superc: Number of atoms, orbitals, and projectors: 250 3250 2000 | |
| ts: ************************************************************** | |
| ts: Save H and S matrices = F | |
| ts: Save TSHS files in MD/FC simulation = F | |
| ts: Save DM and EDM matrices = F | |
| ts: Only save the overlap matrix S = F | |
| ts: ************************************************************** | |
| ************************ Begin: TS CHECKS AND WARNINGS ************************ | |
| ************************ End: TS CHECKS AND WARNINGS ************************** | |
| ==================================== | |
| Single-point calculation | |
| ==================================== | |
| superc: Internal auxiliary supercell: 5 x 5 x 5 = 125 | |
| superc: Number of atoms, orbitals, and projectors: 250 3250 2000 | |
| outcell: Unit cell vectors (Ang): | |
| 0.000000 1.783500 1.783500 | |
| 1.783500 0.000000 1.783500 | |
| 1.783500 1.783500 0.000000 | |
| outcell: Cell vector modules (Ang) : 2.522250 2.522250 2.522250 | |
| outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000 | |
| outcell: Cell volume (Ang**3) : 11.3462 | |
| <dSpData1D:S at geom step 0 | |
| <sparsity:sparsity for geom step 0 | |
| nrows_g=26 nrows=26 sparsity=81.5059 nnzs=55098, refcount: 7> | |
| <dData1D:(new from dSpData1D) n=55098, refcount: 1> | |
| refcount: 1> | |
| new_DM -- step: 1 | |
| Initializing Density Matrix... | |
| DM filled with atomic data: | |
| <dSpData2D:DM initialized from atoms | |
| <sparsity:sparsity for geom step 0 | |
| nrows_g=26 nrows=26 sparsity=81.5059 nnzs=55098, refcount: 8> | |
| <dData2D:DM n=55098 m=1, refcount: 1> | |
| refcount: 1> | |
| No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 44 443 | |
| InitMesh: MESH = 24 x 24 x 24 = 13824 | |
| InitMesh: Mesh cutoff (required, used) = 320.000 375.353 Ry | |
| New grid distribution [1]: sub = 2 | |
| stepf: Methfessel-Paxton step function | |
| Using Hermite-Gauss polynomials of order 1 | |
| siesta: Program's energy decomposition (eV): | |
| siesta: Ebs = -118.490002 | |
| siesta: Eions = 564.323437 | |
| siesta: Ena = 150.085033 | |
| siesta: Ekin = 228.339916 | |
| siesta: Enl = -12.247917 | |
| siesta: Eso = 0.000000 | |
| siesta: Edftu = 0.000000 | |
| siesta: DEna = -11.496284 | |
| siesta: DUscf = 0.915093 | |
| siesta: DUext = 0.000000 | |
| siesta: Ex = -103.415496 | |
| siesta: Ec = -14.014502 | |
| siesta: Exc = -117.429998 | |
| siesta: EbV = 0.000000 | |
| siesta: eta*DQ = 0.000000 | |
| siesta: Emadel = 0.000000 | |
| siesta: Emeta = 0.000000 | |
| siesta: Emolmec = 0.000000 | |
| siesta: Ekinion = 0.000000 | |
| siesta: Eharris = -318.683167 | |
| siesta: Etot = -326.157594 | |
| siesta: FreeEng = -326.157594 | |
| iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) | |
| scf: 1 -318.683167 -326.157594 -326.157594 1.067224 -5.701236 0.917221 | |
| timer: Routine,Calls,Time,% = IterSCF 1 0.826 26.90 | |
| scf: 2 -326.241349 -326.200147 -326.200147 0.007243 -5.504752 0.639878 | |
| scf: 3 -326.274979 -326.241237 -326.241237 0.015976 -5.059574 0.007629 | |
| scf: 4 -326.241244 -326.241241 -326.241241 0.000249 -5.061884 0.004773 | |
| scf: 5 -326.241245 -326.241243 -326.241243 0.000331 -5.063406 0.002070 | |
| scf: 6 -326.241245 -326.241244 -326.241244 0.000258 -5.063941 0.001454 | |
| scf: 7 -326.241245 -326.241244 -326.241244 0.000176 -5.063965 0.001111 | |
| scf: 8 -326.241244 -326.241244 -326.241244 0.000065 -5.063756 0.000786 | |
| scf: 9 -326.241244 -326.241244 -326.241244 0.000015 -5.063525 0.000502 | |
| scf: 10 -326.241244 -326.241244 -326.241244 0.000013 -5.063369 0.000341 | |
| scf: 11 -326.241244 -326.241244 -326.241244 0.000018 -5.063259 0.000175 | |
| scf: 12 -326.241244 -326.241244 -326.241244 0.000016 -5.063210 0.000077 | |
| scf: 13 -326.241244 -326.241244 -326.241244 0.000013 -5.063195 0.000071 | |
| scf: 14 -326.241244 -326.241244 -326.241244 0.000006 -5.063202 0.000051 | |
| scf: 15 -326.241244 -326.241244 -326.241244 0.000002 -5.063215 0.000034 | |
| scf: 16 -326.241244 -326.241244 -326.241244 0.000001 -5.063225 0.000023 | |
| SCF Convergence by DM criterion | |
| max |DM_out - DM_in| : 0.0000006460 | |
| max |H_out - H_in| (eV) : 0.0000233713 | |
| SCF cycle converged after 16 iterations | |
| Using DM_out to compute the final energy and forces | |
| No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 44 443 | |
| siesta: E_KS(eV) = -326.2412 | |
| siesta: E_KS - E_eggbox = -326.2412 | |
| siesta: Atomic forces (eV/Ang): | |
| ---------------------------------------- | |
| Tot -0.000000 -0.000000 0.000000 | |
| ---------------------------------------- | |
| Max 0.000000 | |
| Res 0.000000 sqrt( Sum f_i^2 / 3N ) | |
| ---------------------------------------- | |
| Max 0.000000 constrained | |
| Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -22.29 -22.29 -22.29 0.00 0.00 0.00 | |
| (Free)E + p*V (eV/cell) -326.0834 | |
| Target enthalpy (eV/cell) -326.2412 | |
| siesta: Program's energy decomposition (eV): | |
| siesta: Ebs = -119.981824 | |
| siesta: Eions = 564.323437 | |
| siesta: Ena = 150.085033 | |
| siesta: Ekin = 224.616581 | |
| siesta: Enl = -11.704458 | |
| siesta: Eso = 0.000000 | |
| siesta: Edftu = 0.000000 | |
| siesta: DEna = -8.761412 | |
| siesta: DUscf = 0.666251 | |
| siesta: DUext = 0.000000 | |
| siesta: Ex = -102.832390 | |
| siesta: Ec = -13.987413 | |
| siesta: Exc = -116.819803 | |
| siesta: EbV = 0.000000 | |
| siesta: eta*DQ = 0.000000 | |
| siesta: Emadel = 0.000000 | |
| siesta: Emeta = 0.000000 | |
| siesta: Emolmec = 0.000000 | |
| siesta: Ekinion = 0.000000 | |
| siesta: Eharris = -326.241244 | |
| siesta: Etot = -326.241244 | |
| siesta: FreeEng = -326.241244 | |
| siesta: Final energy (eV): | |
| siesta: Band Struct. = -119.981824 | |
| siesta: Kinetic = 224.616581 | |
| siesta: Hartree = 24.953322 | |
| siesta: Edftu = 0.000000 | |
| siesta: Eso = 0.000000 | |
| siesta: Ext. field = 0.000000 | |
| siesta: Exch. = -102.832390 | |
| siesta: Corr. = -13.987413 | |
| siesta: Bulk bias = 0.000000 | |
| siesta: Exch.-corr. = -116.819803 | |
| siesta: Ion-electron = -265.230318 | |
| siesta: Ion-ion = -193.761027 | |
| siesta: Ekinion = 0.000000 | |
| siesta: D3 dispersion = 0.000000 | |
| siesta: Total = -326.241244 | |
| siesta: Fermi = -5.063225 | |
| siesta: Stress tensor (static) (eV/Ang**3): | |
| siesta: -0.013911 0.000000 0.000000 | |
| siesta: 0.000000 -0.013911 0.000000 | |
| siesta: 0.000000 0.000000 -0.013911 | |
| siesta: Cell volume = 11.346171 Ang**3 | |
| siesta: Pressure (static): | |
| siesta: Solid Molecule Units | |
| siesta: 0.00015151 0.00015151 Ry/Bohr**3 | |
| siesta: 0.01391066 0.01391066 eV/Ang**3 | |
| siesta: 22.28733056 22.28733063 kBar | |
| Basis Enthalpy Calculation: | |
| Basis Pressure for species 1(C) : 0.2000000 GPa | |
| Orbital volume contribution = 1.054049 eV | |
| (Free)E + p_basis*V_orbitals = -325.187196 eV | |
| (Free)Eharris+ p_basis*V_orbitals = -325.187196 eV | |
| WARNING: BASIS_ENTHALPY and BASIS_HARRIS_ENTHALPY files are deprecated. They will be removed in future releases. | |
| Please use system_label.BASIS_ENTHALPY in your scripts instead. | |
| cite: Please indicate the Siesta version in published work: 5.4.2 | |
| cite: This calculation has made use of features in the following articles | |
| cite: which we encourage you to cite in published work. | |
| cite: (Please see "siesta.bib" for a BibTeX file.) | |
| Primary SIESTA paper | |
| DOI: www.doi.org/10.1088/0953-8984/14/11/302 | |
| PSML pseudopotential format | |
| DOI: www.doi.org/10.1016/j.cpc.2018.02.011 | |
| timer: Elapsed wall time (sec) = 12.367 | |
| timer: CPU execution times (sec): | |
| Routine Calls Time/call Tot.time % | |
| siesta 1 16.561 16.561 100.00 | |
| Setup 1 1.150 1.150 6.94 | |
| bands 1 0.000 0.000 0.00 | |
| KSV_init 1 0.000 0.000 0.00 | |
| IterGeom 1 15.399 15.399 92.98 | |
| geom_init 1 1.096 1.096 6.62 | |
| state_init 1 0.209 0.209 1.26 | |
| hsparse 1 0.010 0.010 0.06 | |
| overlap 1 0.011 0.011 0.07 | |
| Setup_H0 1 0.412 0.412 2.49 | |
| naefs 2 0.000 0.000 0.00 | |
| dnaefs 1 0.000 0.000 0.00 | |
| two-body 1 0.000 0.000 0.00 | |
| MolMec 2 0.000 0.000 0.00 | |
| kinefsm 2 0.011 0.023 0.14 | |
| nlefsm 2 0.063 0.127 0.76 | |
| DHSCF_Init 1 0.356 0.356 2.15 | |
| DHSCF1 1 0.015 0.015 0.09 | |
| InitMesh 1 0.015 0.015 0.09 | |
| INITMESH 1 0.000 0.000 0.00 | |
| DHSCF2 1 0.341 0.341 2.06 | |
| REMESH 1 0.048 0.048 0.29 | |
| REORD 51 0.000 0.001 0.01 | |
| PHION 1 0.265 0.265 1.60 | |
| COMM_BSC 75 0.000 0.001 0.01 | |
| POISON 19 0.000 0.006 0.04 | |
| fft 38 0.000 0.004 0.02 | |
| setup_H 17 0.512 8.699 52.52 | |
| DHSCF 18 0.568 10.232 61.78 | |
| DHSCF3 18 0.508 9.150 55.25 | |
| rhoofd 18 0.321 5.770 34.84 | |
| XC 18 0.002 0.033 0.20 | |
| GXC-CellXC 18 0.002 0.032 0.20 | |
| gridxc@cellXC 18 0.002 0.032 0.19 | |
| vmat 18 0.185 3.337 20.15 | |
| IterSCF 16 0.791 12.655 76.42 | |
| compute_dm 16 0.276 4.410 26.63 | |
| diagon 16 0.276 4.408 26.62 | |
| c-eigval 704 0.002 1.508 9.10 | |
| c-buildHS 704 0.002 1.414 8.54 | |
| cdiag 1408 0.000 0.241 1.45 | |
| cdiag1 1408 0.000 0.011 0.07 | |
| cdiag2 1408 0.000 0.048 0.29 | |
| cdiag3 1408 0.000 0.155 0.94 | |
| c-eigvec 704 0.002 1.581 9.55 | |
| cdiag4 704 0.000 0.004 0.02 | |
| c-buildD 704 0.002 1.305 7.88 | |
| MIXER 15 0.000 0.004 0.03 | |
| PostSCF 1 1.648 1.648 9.95 | |
| FINAL_HF 1 1.648 1.648 9.95 | |
| DHSCF4 1 1.082 1.082 6.53 | |
| dfscf 1 1.053 1.053 6.36 | |
| overfsm 1 0.012 0.012 0.07 | |
| writeHSX 1 0.001 0.001 0.01 | |
| state_analysis 1 0.000 0.000 0.00 | |
| siesta_move 1 0.000 0.000 0.00 | |
| Analysis 1 0.001 0.001 0.01 | |
| optical 1 0.000 0.000 0.00 | |
| >> End of run: 31-JAN-2026 22:37:53 | |
| Job completed | |
| Job completed | |