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 2024.09.20 03:06:14 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 0.302 0.744 0.541- 6 1.59 5 1.59 4 1.59 3 1.73 2 0.295 0.425 0.534- 8 1.58 7 1.58 10 1.59 3 1.73 3 0.364 0.584 0.527- 9 1.45 1 1.73 2 1.73 4 0.318 0.821 0.403- 1 1.59 5 0.384 0.823 0.652- 1 1.59 6 0.149 0.740 0.581- 1 1.59 7 0.160 0.459 0.610- 2 1.58 8 0.377 0.321 0.622- 2 1.58 9 0.504 0.602 0.497- 3 1.45 10 0.251 0.361 0.396- 2 1.59 11 0.505 0.362 0.398- 12 1.43 12 0.615 0.330 0.485- 11 1.43 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) 0.302412370 0.744413270 0.541250290 0.295477850 0.424943680 0.534430200 0.364213200 0.583539240 0.526732330 0.317736030 0.821390030 0.403187150 0.383792760 0.823175160 0.652355000 0.149125650 0.739752260 0.581400960 0.160261370 0.458608720 0.609949980 0.376846510 0.321290720 0.621661450 0.504487160 0.602161280 0.497315450 0.250568150 0.361249200 0.395789360 0.504899010 0.362108830 0.398290400 0.614583680 0.330119400 0.484908170 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) 0.30241237 0.74441327 0.54125029 0.29547785 0.42494368 0.53443020 0.36421320 0.58353924 0.52673233 0.31773603 0.82139003 0.40318715 0.38379276 0.82317516 0.65235500 0.14912565 0.73975226 0.58140096 0.16026137 0.45860872 0.60994998 0.37684651 0.32129072 0.62166145 0.50448716 0.60216128 0.49731545 0.25056815 0.36124920 0.39578936 0.50489901 0.36210883 0.39829040 0.61458368 0.33011940 0.48490817 position of ions in cartesian coordinates (Angst): 3.02412370 7.44413270 5.41250290 2.95477850 4.24943680 5.34430200 3.64213200 5.83539240 5.26732330 3.17736030 8.21390030 4.03187150 3.83792760 8.23175160 6.52355000 1.49125650 7.39752260 5.81400960 1.60261370 4.58608720 6.09949980 3.76846510 3.21290720 6.21661450 5.04487160 6.02161280 4.97315450 2.50568150 3.61249200 3.95789360 5.04899010 3.62108830 3.98290400 6.14583680 3.30119400 4.84908170 -------------------------------------------------------------------------------------------------------- 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 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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 2265 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 : 904 total energy-change (2. order) : 0.8036304E+03 (-0.2580814E+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 = 1794.55523594 -Hartree energ DENC = -7296.35894451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55482038 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00321049 eigenvalues EBANDS = -442.93782009 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.63037086 eV energy without entropy = 803.62716037 energy(sigma->0) = 803.62930069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6964539E+03 (-0.6793948E+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 = 1794.55523594 -Hartree energ DENC = -7296.35894451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55482038 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00173230 eigenvalues EBANDS = -1139.38672952 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.17651864 eV energy without entropy = 107.17825094 energy(sigma->0) = 107.17709607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1669280E+03 (-0.1662959E+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 = 1794.55523594 -Hartree energ DENC = -7296.35894451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55482038 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1306.31793944 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.75150950 eV energy without entropy = -59.75295897 energy(sigma->0) = -59.75199266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5115138E+01 (-0.5099335E+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 = 1794.55523594 -Hartree energ DENC = -7296.35894451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55482038 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01309000 eigenvalues EBANDS = -1311.44471795 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.86664748 eV energy without entropy = -64.87973749 energy(sigma->0) = -64.87101082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.6100974E-01 (-0.6088173E-01) number of electron 76.0000318 magnetization augmentation part 11.8771351 magnetization Broyden mixing: rms(total) = 0.20592E+01 rms(broyden)= 0.20501E+01 rms(prec ) = 0.23482E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7296.35894451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55482038 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01310612 eigenvalues EBANDS = -1311.50574381 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.92765723 eV energy without entropy = -64.94076335 energy(sigma->0) = -64.93202593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5161713E+01 (-0.1777181E+01) number of electron 76.0000291 magnetization augmentation part 11.1999921 magnetization Broyden mixing: rms(total) = 0.10877E+01 rms(broyden)= 0.10869E+01 rms(prec ) = 0.11493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 1.3543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7382.41018033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38332745 PAW double counting = 6514.34259456 -6528.43274178 entropy T*S EENTRO = 0.01159687 eigenvalues EBANDS = -1223.94828114 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.76594464 eV energy without entropy = -59.77754152 energy(sigma->0) = -59.76981027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) : 0.2703819E+00 (-0.1224580E+00) number of electron 76.0000289 magnetization augmentation part 11.1512799 magnetization Broyden mixing: rms(total) = 0.41961E+00 rms(broyden)= 0.41954E+00 rms(prec ) = 0.45407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 1.0949 1.7307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7397.16531354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45774524 PAW double counting = 8010.53800472 -8023.60627745 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1211.01905780 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49556271 eV energy without entropy = -59.50715910 energy(sigma->0) = -59.49942818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1980584E-01 (-0.1655531E-01) number of electron 76.0000290 magnetization augmentation part 11.1564505 magnetization Broyden mixing: rms(total) = 0.13121E+00 rms(broyden)= 0.13118E+00 rms(prec ) = 0.14795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 2.3233 1.1179 1.1179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7403.54062629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90261244 PAW double counting = 8799.39468256 -8811.83962067 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1205.69214123 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47575688 eV energy without entropy = -59.48735348 energy(sigma->0) = -59.47962241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5996766E-02 (-0.2330612E-02) number of electron 76.0000289 magnetization augmentation part 11.1549434 magnetization Broyden mixing: rms(total) = 0.34947E-01 rms(broyden)= 0.34866E-01 rms(prec ) = 0.42377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 2.3940 1.4198 1.0252 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7408.02216097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18517597 PAW double counting = 9099.38858733 -9111.58877943 entropy T*S EENTRO = 0.01161551 eigenvalues EBANDS = -1201.74393177 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48175364 eV energy without entropy = -59.49336915 energy(sigma->0) = -59.48562548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1714984E-02 (-0.5610416E-03) number of electron 76.0000289 magnetization augmentation part 11.1529910 magnetization Broyden mixing: rms(total) = 0.17895E-01 rms(broyden)= 0.17889E-01 rms(prec ) = 0.23738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 2.3984 1.7301 1.0082 1.0082 0.9563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7409.16150343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23411223 PAW double counting = 9092.96609210 -9105.14221142 entropy T*S EENTRO = 0.01163639 eigenvalues EBANDS = -1200.67933421 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48346863 eV energy without entropy = -59.49510502 energy(sigma->0) = -59.48734742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1523911E-02 (-0.1378310E-03) number of electron 76.0000289 magnetization augmentation part 11.1538410 magnetization Broyden mixing: rms(total) = 0.70260E-02 rms(broyden)= 0.70148E-02 rms(prec ) = 0.12516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 2.3870 2.1002 1.1091 0.9946 0.9875 0.9875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7409.74224028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24415304 PAW double counting = 9072.36973505 -9084.53529745 entropy T*S EENTRO = 0.01166340 eigenvalues EBANDS = -1200.12074602 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48499254 eV energy without entropy = -59.49665594 energy(sigma->0) = -59.48888034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1273615E-02 (-0.2648304E-04) number of electron 76.0000289 magnetization augmentation part 11.1535691 magnetization Broyden mixing: rms(total) = 0.31013E-02 rms(broyden)= 0.30989E-02 rms(prec ) = 0.77007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 2.6413 2.5162 1.4099 1.0796 0.9278 0.9657 0.9657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7410.30180473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25884765 PAW double counting = 9063.33852385 -9075.50334752 entropy T*S EENTRO = 0.01170143 eigenvalues EBANDS = -1199.57792656 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48626615 eV energy without entropy = -59.49796759 energy(sigma->0) = -59.49016663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.1341632E-02 (-0.1964017E-04) number of electron 76.0000289 magnetization augmentation part 11.1533220 magnetization Broyden mixing: rms(total) = 0.23325E-02 rms(broyden)= 0.23313E-02 rms(prec ) = 0.48257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 2.8291 2.4045 1.7607 0.9806 0.9806 1.1585 0.9666 0.8501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7410.85344565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26940094 PAW double counting = 9056.11529279 -9068.28034702 entropy T*S EENTRO = 0.01174375 eigenvalues EBANDS = -1199.03799232 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48760778 eV energy without entropy = -59.49935153 energy(sigma->0) = -59.49152237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.8033103E-03 (-0.1021929E-04) number of electron 76.0000289 magnetization augmentation part 11.1533169 magnetization Broyden mixing: rms(total) = 0.14879E-02 rms(broyden)= 0.14869E-02 rms(prec ) = 0.31559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 3.0163 2.3155 2.3155 0.9652 0.9652 1.2435 1.0813 1.0813 0.8445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7411.11542303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27189777 PAW double counting = 9059.20467521 -9071.36879716 entropy T*S EENTRO = 0.01176949 eigenvalues EBANDS = -1198.78027309 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48841109 eV energy without entropy = -59.50018059 energy(sigma->0) = -59.49233426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.6190643E-03 (-0.6643841E-05) number of electron 76.0000289 magnetization augmentation part 11.1533123 magnetization Broyden mixing: rms(total) = 0.75443E-03 rms(broyden)= 0.75237E-03 rms(prec ) = 0.15435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6720 4.2675 2.6397 2.3405 1.6246 0.9570 0.9570 1.0591 1.0591 0.9905 0.8255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7411.38283950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27356652 PAW double counting = 9062.23698499 -9074.40065937 entropy T*S EENTRO = 0.01179979 eigenvalues EBANDS = -1198.51562231 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48903016 eV energy without entropy = -59.50082995 energy(sigma->0) = -59.49296342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1691814E-03 (-0.1742485E-05) number of electron 76.0000289 magnetization augmentation part 11.1533369 magnetization Broyden mixing: rms(total) = 0.48968E-03 rms(broyden)= 0.48946E-03 rms(prec ) = 0.97457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7165 4.9593 2.7190 2.3790 1.8291 0.9556 0.9556 1.1512 1.1512 1.0350 0.9090 0.8374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7411.47629757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27349309 PAW double counting = 9062.05937914 -9074.22312955 entropy T*S EENTRO = 0.01181038 eigenvalues EBANDS = -1198.42219456 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48919934 eV energy without entropy = -59.50100972 energy(sigma->0) = -59.49313613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1503076E-03 (-0.1078496E-05) number of electron 76.0000289 magnetization augmentation part 11.1533239 magnetization Broyden mixing: rms(total) = 0.27972E-03 rms(broyden)= 0.27941E-03 rms(prec ) = 0.56016E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8015 5.7960 2.7621 2.2999 2.2999 1.4709 0.9497 0.9497 1.1847 1.0374 1.0374 0.8422 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7411.51214360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27336609 PAW double counting = 9062.00776308 -9074.17176062 entropy T*S EENTRO = 0.01181175 eigenvalues EBANDS = -1198.38612607 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48934965 eV energy without entropy = -59.50116140 energy(sigma->0) = -59.49328690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.8605836E-04 (-0.5304055E-06) number of electron 76.0000289 magnetization augmentation part 11.1533235 magnetization Broyden mixing: rms(total) = 0.15872E-03 rms(broyden)= 0.15863E-03 rms(prec ) = 0.30427E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9322 6.7887 3.1299 2.7624 2.4923 1.7593 0.9539 0.9539 1.2124 1.2124 1.1150 1.0048 0.8671 0.8671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7411.52613598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27330001 PAW double counting = 9061.58176614 -9073.74594149 entropy T*S EENTRO = 0.01181175 eigenvalues EBANDS = -1198.37197587 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48943571 eV energy without entropy = -59.50124745 energy(sigma->0) = -59.49337296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) :-0.4567772E-04 (-0.3303655E-06) number of electron 76.0000289 magnetization augmentation part 11.1533261 magnetization Broyden mixing: rms(total) = 0.11049E-03 rms(broyden)= 0.11041E-03 rms(prec ) = 0.15622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9218 7.0725 3.6166 2.6056 2.3123 1.9217 1.2639 1.2639 0.9556 0.9556 1.1004 1.1004 1.0163 0.8600 0.8600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7411.53136552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27322508 PAW double counting = 9061.48527539 -9073.64941789 entropy T*S EENTRO = 0.01181125 eigenvalues EBANDS = -1198.36674942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48948138 eV energy without entropy = -59.50129264 energy(sigma->0) = -59.49341847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.1066033E-04 (-0.8088121E-07) number of electron 76.0000289 magnetization augmentation part 11.1533205 magnetization Broyden mixing: rms(total) = 0.51623E-04 rms(broyden)= 0.51576E-04 rms(prec ) = 0.90091E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0373 7.6636 4.2515 2.8440 2.4790 2.1159 1.8154 1.3013 1.3013 0.9538 0.9538 1.1058 1.1058 0.9473 0.8604 0.8604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7411.53277608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27323282 PAW double counting = 9061.73225059 -9073.89635010 entropy T*S EENTRO = 0.01181119 eigenvalues EBANDS = -1198.36540018 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48949204 eV energy without entropy = -59.50130324 energy(sigma->0) = -59.49342911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.1148719E-04 (-0.8737740E-07) number of electron 76.0000289 magnetization augmentation part 11.1533171 magnetization Broyden mixing: rms(total) = 0.43119E-04 rms(broyden)= 0.43084E-04 rms(prec ) = 0.56117E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0132 7.9791 4.6291 2.8620 2.4849 2.3504 1.7011 1.2333 1.2333 0.9552 0.9552 1.0716 1.0716 0.9844 0.9844 0.8579 0.8579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7411.53361315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27320427 PAW double counting = 9061.70695840 -9073.87102647 entropy T*S EENTRO = 0.01181112 eigenvalues EBANDS = -1198.36457742 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48950353 eV energy without entropy = -59.50131465 energy(sigma->0) = -59.49344057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4507374E-06 (-0.1463385E-07) number of electron 76.0000289 magnetization augmentation part 11.1533171 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1794.55523594 -Hartree energ DENC = -7411.53356741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27319076 PAW double counting = 9061.71664511 -9073.88068972 entropy T*S EENTRO = 0.01181117 eigenvalues EBANDS = -1198.36463362 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48950398 eV energy without entropy = -59.50131516 energy(sigma->0) = -59.49344104 -------------------------------------------------------------------------------------------------------- average 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-2.103 0.072 0.006 0.751 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 1049.77645 2011.96280 -1267.18892 -367.62039 147.36891 -269.82137 Hartree 2723.29959 3895.15811 793.07612 -288.78695 142.02585 -272.14587 E(xc) -407.47898 -408.43229 -408.35734 -0.04850 -0.01544 -0.05747 Local -4814.80307 -7035.00366 -628.21548 647.36600 -298.35670 563.14951 n-local -300.09748 -308.44943 -310.18516 -1.34168 -1.43895 4.33109 augment 143.62431 157.20049 151.24926 1.71060 1.81520 -4.99104 Kinetic 1575.70593 1656.28625 1638.46808 8.09724 8.79009 -21.02874 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.8946084 -11.1990992 -11.0748114 -0.6236862 0.1889443 -0.5638863 in kB -15.8529172 -17.9429429 -17.7438117 -0.9992559 0.3027222 -0.9034458 external PRESSURE = -17.1798906 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.245E+02 -.560E+02 -.855E+01 -.244E+02 0.547E+02 0.855E+01 -.599E-01 0.136E+01 0.216E-01 -.529E-04 -.157E-04 0.655E-04 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total charge # of ion s p d tot ------------------------------------------ 1 0.625 0.953 0.506 2.084 2 0.623 0.952 0.508 2.084 3 0.975 2.096 0.020 3.091 4 1.475 3.748 0.006 5.229 5 1.475 3.749 0.006 5.229 6 1.475 3.748 0.006 5.229 7 1.475 3.753 0.006 5.234 8 1.475 3.752 0.006 5.233 9 1.492 3.639 0.010 5.141 10 1.475 3.747 0.006 5.228 11 1.510 3.543 0.010 5.063 12 1.512 3.528 0.010 5.050 -------------------------------------------------- tot 15.59 37.21 1.10 53.90 total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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): 176.317 User time (sec): 174.821 System time (sec): 1.496 Elapsed time (sec): 176.495 Maximum memory used (kb): 910552. Average memory used (kb): N/A Minor page faults: 171442 Major page faults: 0 Voluntary context switches: 2981