vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:49:02 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.311 0.768 0.528- 4 1.57 6 1.58 5 1.59 3 1.98 2 0.346 0.344 0.531- 10 1.60 8 1.62 12 1.64 7 1.69 11 1.97 3 0.416 0.600 0.515- 9 1.39 11 1.60 1 1.98 4 0.317 0.855 0.397- 1 1.57 5 0.385 0.845 0.646- 1 1.59 6 0.165 0.733 0.575- 1 1.58 7 0.223 0.433 0.604- 2 1.69 8 0.326 0.221 0.634- 2 1.62 9 0.535 0.664 0.481- 3 1.39 10 0.268 0.307 0.397- 2 1.60 11 0.423 0.479 0.410- 3 1.60 2 1.97 12 0.509 0.324 0.528- 2 1.64 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.311190940 0.768108030 0.527620120 0.346268820 0.344219740 0.531134400 0.416289850 0.600189360 0.515164990 0.317143840 0.854595890 0.396935910 0.385023630 0.844647580 0.646209080 0.164638180 0.732715100 0.575435850 0.222612660 0.433092060 0.604429070 0.326471490 0.221089810 0.633959730 0.534876470 0.663900540 0.481217130 0.267597850 0.307294880 0.396718180 0.423422490 0.479256940 0.409991200 0.508867510 0.323641850 0.528455080 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 2 1 9 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 7 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.31119094 0.76810803 0.52762012 0.34626882 0.34421974 0.53113440 0.41628985 0.60018936 0.51516499 0.31714384 0.85459589 0.39693591 0.38502363 0.84464758 0.64620908 0.16463818 0.73271510 0.57543585 0.22261266 0.43309206 0.60442907 0.32647149 0.22108981 0.63395973 0.53487647 0.66390054 0.48121713 0.26759785 0.30729488 0.39671818 0.42342249 0.47925694 0.40999120 0.50886751 0.32364185 0.52845508 position of ions in cartesian coordinates (Angst): 3.11190940 7.68108030 5.27620120 3.46268820 3.44219740 5.31134400 4.16289850 6.00189360 5.15164990 3.17143840 8.54595890 3.96935910 3.85023630 8.44647580 6.46209080 1.64638180 7.32715100 5.75435850 2.22612660 4.33092060 6.04429070 3.26471490 2.21089810 6.33959730 5.34876470 6.63900540 4.81217130 2.67597850 3.07294880 3.96718180 4.23422490 4.79256940 4.09991200 5.08867510 3.23641850 5.28455080 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2276 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.8006394E+03 (-0.2584572E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7451.21016708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45474670 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00092591 eigenvalues EBANDS = -444.61493974 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 800.63941559 eV energy without entropy = 800.64034150 energy(sigma->0) = 800.63972423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6945061E+03 (-0.6759820E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7451.21016708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45474670 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00350226 eigenvalues EBANDS = -1139.12545766 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.13332583 eV energy without entropy = 106.12982357 energy(sigma->0) = 106.13215841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) :-0.1673787E+03 (-0.1667836E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7451.21016708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45474670 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01020704 eigenvalues EBANDS = -1306.51087207 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.24538380 eV energy without entropy = -61.25559083 energy(sigma->0) = -61.24878614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5197801E+01 (-0.5169892E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7451.21016708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45474670 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159863 eigenvalues EBANDS = -1311.71006479 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.44318492 eV energy without entropy = -66.45478355 energy(sigma->0) = -66.44705113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5966880E-01 (-0.5953294E-01) number of electron 75.9999630 magnetization augmentation part 12.0653428 magnetization Broyden mixing: rms(total) = 0.18956E+01 rms(broyden)= 0.18916E+01 rms(prec ) = 0.22353E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7451.21016708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45474670 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1311.76973135 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.50285372 eV energy without entropy = -66.51445011 energy(sigma->0) = -66.50671919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.5285519E+01 (-0.2007705E+01) number of electron 75.9999653 magnetization augmentation part 11.1821992 magnetization Broyden mixing: rms(total) = 0.10139E+01 rms(broyden)= 0.10129E+01 rms(prec ) = 0.10828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 1.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7549.22628588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04737717 PAW double counting = 6415.81793271 -6430.55496771 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1212.24232461 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.21733512 eV energy without entropy = -61.22893157 energy(sigma->0) = -61.22120060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2405968E+00 (-0.1686272E+00) number of electron 75.9999656 magnetization augmentation part 11.1715192 magnetization Broyden mixing: rms(total) = 0.40686E+00 rms(broyden)= 0.40678E+00 rms(prec ) = 0.46212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 1.0583 1.4477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7556.33084420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64481716 PAW double counting = 7570.92281428 -7584.15343229 entropy T*S EENTRO = 0.01159651 eigenvalues EBANDS = -1207.00102647 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.97673827 eV energy without entropy = -60.98833478 energy(sigma->0) = -60.98060377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.7947586E-01 (-0.1922531E-01) number of electron 75.9999653 magnetization augmentation part 11.1623895 magnetization Broyden mixing: rms(total) = 0.17657E+00 rms(broyden)= 0.17646E+00 rms(prec ) = 0.21297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 2.1344 1.1307 0.8710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7561.20359996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00663238 PAW double counting = 8143.36089093 -8155.83475696 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1203.16736206 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.89726241 eV energy without entropy = -60.90885892 energy(sigma->0) = -60.90112791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2672649E-01 (-0.6050480E-02) number of electron 75.9999654 magnetization augmentation part 11.1654923 magnetization Broyden mixing: rms(total) = 0.44500E-01 rms(broyden)= 0.44402E-01 rms(prec ) = 0.79446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 2.3521 1.1224 1.1224 0.7797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7564.02645840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23840304 PAW double counting = 8489.83605606 -8501.84032426 entropy T*S EENTRO = 0.01159653 eigenvalues EBANDS = -1201.01914566 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.87053593 eV energy without entropy = -60.88213246 energy(sigma->0) = -60.87440144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.7039099E-02 (-0.1895533E-02) number of electron 75.9999654 magnetization augmentation part 11.1591757 magnetization Broyden mixing: rms(total) = 0.26915E-01 rms(broyden)= 0.26890E-01 rms(prec ) = 0.52289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 2.4506 1.7494 0.9601 0.9601 0.7944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7565.74917348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34779081 PAW double counting = 8546.52107071 -8558.44549972 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1199.47861847 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.86349683 eV energy without entropy = -60.87509341 energy(sigma->0) = -60.86736235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.2100128E-02 (-0.5042069E-03) number of electron 75.9999654 magnetization augmentation part 11.1586491 magnetization Broyden mixing: rms(total) = 0.12835E-01 rms(broyden)= 0.12801E-01 rms(prec ) = 0.32206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4405 2.5695 2.1774 0.8278 1.0403 1.0138 1.0138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7566.28162762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36827637 PAW double counting = 8516.39599654 -8528.29875496 entropy T*S EENTRO = 0.01159752 eigenvalues EBANDS = -1198.98622130 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.86139670 eV energy without entropy = -60.87299422 energy(sigma->0) = -60.86526254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1657759E-02 (-0.3164299E-03) number of electron 75.9999654 magnetization augmentation part 11.1592999 magnetization Broyden mixing: rms(total) = 0.86710E-02 rms(broyden)= 0.86630E-02 rms(prec ) = 0.20311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 2.9009 2.3087 1.4018 0.9422 0.9422 0.8800 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7566.28135328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36125198 PAW double counting = 8492.15127938 -8504.05522717 entropy T*S EENTRO = 0.01160252 eigenvalues EBANDS = -1198.97994463 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.86305446 eV energy without entropy = -60.87465698 energy(sigma->0) = -60.86692197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.3165364E-02 (-0.1478982E-03) number of electron 75.9999654 magnetization augmentation part 11.1594471 magnetization Broyden mixing: rms(total) = 0.76286E-02 rms(broyden)= 0.76129E-02 rms(prec ) = 0.12965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6047 3.7603 2.4327 1.8641 1.0623 1.0623 0.8851 0.8854 0.8854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7566.15349347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34933812 PAW double counting = 8488.04194112 -8499.95286615 entropy T*S EENTRO = 0.01161300 eigenvalues EBANDS = -1199.09208919 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.86621982 eV energy without entropy = -60.87783282 energy(sigma->0) = -60.87009082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2865156E-02 (-0.7553430E-04) number of electron 75.9999654 magnetization augmentation part 11.1582225 magnetization Broyden mixing: rms(total) = 0.39189E-02 rms(broyden)= 0.39146E-02 rms(prec ) = 0.72644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6608 4.5313 2.4206 2.1584 1.0946 1.0946 1.0728 0.8270 0.8742 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7566.10910398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34582945 PAW double counting = 8496.21718212 -8508.13606423 entropy T*S EENTRO = 0.01162558 eigenvalues EBANDS = -1199.12789066 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.86908498 eV energy without entropy = -60.88071055 energy(sigma->0) = -60.87296017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1708943E-02 (-0.2014888E-04) number of electron 75.9999654 magnetization augmentation part 11.1589455 magnetization Broyden mixing: rms(total) = 0.18819E-02 rms(broyden)= 0.18803E-02 rms(prec ) = 0.42435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7601 5.2573 2.6159 2.2579 1.3759 1.3759 1.0584 1.0584 0.8345 0.8834 0.8834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7565.97662069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33724253 PAW double counting = 8504.33104042 -8516.24634554 entropy T*S EENTRO = 0.01162701 eigenvalues EBANDS = -1199.25707439 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.87079392 eV energy without entropy = -60.88242093 energy(sigma->0) = -60.87466959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.1142986E-02 (-0.8964915E-05) number of electron 75.9999654 magnetization augmentation part 11.1588034 magnetization Broyden mixing: rms(total) = 0.12142E-02 rms(broyden)= 0.12137E-02 rms(prec ) = 0.23451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8915 6.3987 2.9674 2.4297 2.0992 1.0924 1.0924 1.0568 1.0568 0.8355 0.8888 0.8888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7565.97002402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33622620 PAW double counting = 8507.24966599 -8519.16769280 entropy T*S EENTRO = 0.01162642 eigenvalues EBANDS = -1199.26107544 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.87193691 eV energy without entropy = -60.88356332 energy(sigma->0) = -60.87581238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.5407694E-03 (-0.3480421E-05) number of electron 75.9999654 magnetization augmentation part 11.1589527 magnetization Broyden mixing: rms(total) = 0.82614E-03 rms(broyden)= 0.82586E-03 rms(prec ) = 0.12254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9516 6.9236 3.3718 2.4334 2.2207 1.5636 1.1306 1.1306 0.8339 1.0155 1.0155 0.8898 0.8898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7565.94937167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33495354 PAW double counting = 8507.56911060 -8519.48641290 entropy T*S EENTRO = 0.01162546 eigenvalues EBANDS = -1199.28171945 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.87247768 eV energy without entropy = -60.88410313 energy(sigma->0) = -60.87635283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1957309E-03 (-0.1298732E-05) number of electron 75.9999654 magnetization augmentation part 11.1588171 magnetization Broyden mixing: rms(total) = 0.42538E-03 rms(broyden)= 0.42511E-03 rms(prec ) = 0.61264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9710 7.2398 3.7441 2.5198 2.1023 2.1023 1.0968 1.0968 1.0617 1.0617 0.8845 0.8845 0.8362 0.9930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7565.96235673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33620427 PAW double counting = 8506.00133725 -8517.91941918 entropy T*S EENTRO = 0.01162528 eigenvalues EBANDS = -1199.26940106 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.87267341 eV energy without entropy = -60.88429869 energy(sigma->0) = -60.87654850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.5346232E-04 (-0.3820002E-06) number of electron 75.9999654 magnetization augmentation part 11.1588368 magnetization Broyden mixing: rms(total) = 0.16772E-03 rms(broyden)= 0.16744E-03 rms(prec ) = 0.27362E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0287 7.7408 4.2312 2.6370 2.4553 1.7959 1.6121 1.0825 1.0825 0.8352 0.8880 0.8880 1.0711 1.0711 1.0109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7565.95758787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33607762 PAW double counting = 8505.56929438 -8517.48702429 entropy T*S EENTRO = 0.01162471 eigenvalues EBANDS = -1199.27444817 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.87272687 eV energy without entropy = -60.88435158 energy(sigma->0) = -60.87660177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.2751189E-04 (-0.1895404E-06) number of electron 75.9999654 magnetization augmentation part 11.1588695 magnetization Broyden mixing: rms(total) = 0.14889E-03 rms(broyden)= 0.14872E-03 rms(prec ) = 0.20022E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0090 7.9359 4.4938 2.8731 2.4603 1.9886 1.5868 1.1104 1.1104 0.8911 0.8911 0.8333 1.0375 1.0375 0.9424 0.9424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7565.95222468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33577104 PAW double counting = 8505.28728969 -8517.20473567 entropy T*S EENTRO = 0.01162478 eigenvalues EBANDS = -1199.27981628 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.87275438 eV energy without entropy = -60.88437916 energy(sigma->0) = -60.87662931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.9176307E-05 (-0.5142821E-07) number of electron 75.9999654 magnetization augmentation part 11.1588695 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1948.19683296 -Hartree energ DENC = -7565.95265980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33585075 PAW double counting = 8505.31762048 -8517.23505437 entropy T*S EENTRO = 0.01162490 eigenvalues EBANDS = -1199.27948227 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.87276356 eV energy without entropy = -60.88438846 energy(sigma->0) = -60.87663852 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -97.0557 2 -95.5047 3 -77.9408 4 -86.8078 5 -86.6054 6 -86.5959 7 -84.5751 8 -84.0952 9 -87.8286 10 -84.7623 11 -87.3701 12 -84.6406 E-fermi : -7.1521 XC(G=0): -2.1562 alpha+bet : -1.1474 k-point 1 : 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-106.38042 3254.06078 -1199.48839 173.98235 -111.14718 -320.22809 Hartree 1744.83153 4964.70643 856.40984 82.12016 -66.01109 -233.60304 E(xc) -407.59010 -407.51411 -408.18038 0.25669 -0.10115 -0.31535 Local -2713.67864 -9312.66017 -753.60106 -235.45817 188.29767 541.37702 n-local -304.40293 -310.08621 -305.98357 2.00001 3.45184 -1.34608 augment 149.38034 152.18413 151.73438 -2.22396 -1.67222 1.79112 Kinetic 1603.04021 1627.86202 1627.46148 -17.51216 -16.54348 14.98227 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.7213833 -11.3685040 -11.5690700 3.1649303 -3.7256128 2.6578558 in kB -23.5862665 -18.2143595 -18.5357018 5.0707796 -5.9690924 4.2583564 external PRESSURE = -20.1121093 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice 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----------------------------------------------------------------------------------------------- -.547E+01 -.222E+01 0.117E+02 0.000E+00 0.114E-12 -.213E-13 0.545E+01 0.222E+01 -.117E+02 -.674E-03 0.155E-02 0.129E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.11191 7.68108 5.27620 -0.116746 -0.749173 0.273135 3.46269 3.44220 5.31134 -1.306947 -1.501162 1.008896 4.16290 6.00189 5.15165 0.478488 0.613634 0.529287 3.17144 8.54596 3.96936 -0.005465 -0.091626 -0.250325 3.85024 8.44648 6.46209 -0.062559 -0.644929 -0.514201 1.64638 7.32715 5.75436 0.359104 -0.046643 -0.322573 2.22613 4.33092 6.04429 2.119176 0.296939 -0.838883 3.26471 2.21090 6.33960 -0.138392 -0.271183 -0.067709 5.34876 6.63901 4.81217 0.416100 0.062201 0.018676 2.67598 3.07295 3.96718 0.268555 -0.601205 -0.208390 4.23422 4.79257 4.09991 -1.647629 3.182647 -0.307047 5.08868 3.23642 5.28455 -0.363683 -0.249501 0.679133 ----------------------------------------------------------------------------------- total drift: -0.015675 0.001818 0.000811 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -60.8727635578 eV energy without entropy= -60.8843884558 energy(sigma->0) = -60.87663852 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.625 0.895 0.459 1.979 2 0.590 0.864 0.474 1.929 3 1.081 1.762 0.031 2.873 4 1.478 3.742 0.007 5.226 5 1.478 3.731 0.006 5.216 6 1.478 3.736 0.006 5.220 7 1.476 3.719 0.004 5.200 8 1.473 3.755 0.005 5.232 9 1.496 3.643 0.013 5.152 10 1.474 3.755 0.006 5.234 11 1.503 3.623 0.006 5.132 12 1.476 3.741 0.005 5.223 -------------------------------------------------- tot 15.63 36.96 1.02 53.62 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 182.711 User time (sec): 181.863 System time (sec): 0.848 Elapsed time (sec): 182.885 Maximum memory used (kb): 906468. Average memory used (kb): N/A Minor page faults: 148658 Major page faults: 0 Voluntary context switches: 2655