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 2024.09.30 05:12:52 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.473 0.239 0.487- 6 1.64 5 1.65 2 0.548 0.497 0.492- 8 1.65 6 1.65 3 0.288 0.363 0.644- 5 1.64 7 1.64 4 0.205 0.592 0.521- 18 0.98 7 1.66 5 0.328 0.226 0.564- 10 1.50 9 1.50 3 1.64 1 1.65 6 0.599 0.342 0.466- 12 1.49 11 1.50 1 1.64 2 1.65 7 0.251 0.522 0.665- 13 1.48 14 1.49 3 1.64 4 1.66 8 0.557 0.653 0.438- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.339 0.114 0.664- 5 1.50 10 0.224 0.199 0.460- 5 1.50 11 0.645 0.332 0.324- 6 1.50 12 0.707 0.313 0.564- 6 1.49 13 0.134 0.523 0.756- 7 1.48 14 0.369 0.595 0.718- 7 1.49 15 0.463 0.725 0.529- 8 1.49 16 0.517 0.668 0.296- 8 1.49 17 0.697 0.705 0.452- 8 1.50 18 0.263 0.664 0.492- 4 0.98 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) 0.473206960 0.239089590 0.487070190 0.548363690 0.496960260 0.491798800 0.288238790 0.363113190 0.643647060 0.205300550 0.591558860 0.521203200 0.328178680 0.225811780 0.564176450 0.598947980 0.342195140 0.465551510 0.250800800 0.521690580 0.664636680 0.557480160 0.652705120 0.438430580 0.339315580 0.114497960 0.663730370 0.224474670 0.199421600 0.459696200 0.645384920 0.332260090 0.323711210 0.707073090 0.312815450 0.564404230 0.134173090 0.523085210 0.756363060 0.368748790 0.595217580 0.718318460 0.463402320 0.725079430 0.528647690 0.516690320 0.667846180 0.296387710 0.697248020 0.704787050 0.451610310 0.263057610 0.664382900 0.491674430 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 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- 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= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 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 = 4 4 10 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 = 605.4 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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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) 0.47320696 0.23908959 0.48707019 0.54836369 0.49696026 0.49179880 0.28823879 0.36311319 0.64364706 0.20530055 0.59155886 0.52120320 0.32817868 0.22581178 0.56417645 0.59894798 0.34219514 0.46555151 0.25080080 0.52169058 0.66463668 0.55748016 0.65270512 0.43843058 0.33931558 0.11449796 0.66373037 0.22447467 0.19942160 0.45969620 0.64538492 0.33226009 0.32371121 0.70707309 0.31281545 0.56440423 0.13417309 0.52308521 0.75636306 0.36874879 0.59521758 0.71831846 0.46340232 0.72507943 0.52864769 0.51669032 0.66784618 0.29638771 0.69724802 0.70478705 0.45161031 0.26305761 0.66438290 0.49167443 position of ions in cartesian coordinates (Angst): 4.73206960 2.39089590 4.87070190 5.48363690 4.96960260 4.91798800 2.88238790 3.63113190 6.43647060 2.05300550 5.91558860 5.21203200 3.28178680 2.25811780 5.64176450 5.98947980 3.42195140 4.65551510 2.50800800 5.21690580 6.64636680 5.57480160 6.52705120 4.38430580 3.39315580 1.14497960 6.63730370 2.24474670 1.99421600 4.59696200 6.45384920 3.32260090 3.23711210 7.07073090 3.12815450 5.64404230 1.34173090 5.23085210 7.56363060 3.68748790 5.95217580 7.18318460 4.63402320 7.25079430 5.28647690 5.16690320 6.67846180 2.96387710 6.97248020 7.04787050 4.51610310 2.63057610 6.64382900 4.91674430 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. 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 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4058 (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 : 624 total energy-change (2. order) : 0.3687784E+03 (-0.1429578E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2768.27290200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.99012220 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01472722 eigenvalues EBANDS = -268.87928279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.77841933 eV energy without entropy = 368.79314655 energy(sigma->0) = 368.78332840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3655964E+03 (-0.3528216E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2768.27290200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.99012220 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00796409 eigenvalues EBANDS = -634.49839997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.18199345 eV energy without entropy = 3.17402937 energy(sigma->0) = 3.17933876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9853816E+02 (-0.9821008E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2768.27290200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.99012220 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01568399 eigenvalues EBANDS = -733.04427913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.35616580 eV energy without entropy = -95.37184979 energy(sigma->0) = -95.36139380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4625039E+01 (-0.4613891E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2768.27290200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.99012220 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01882141 eigenvalues EBANDS = -737.67245545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.98120471 eV energy without entropy = -100.00002611 energy(sigma->0) = -99.98747851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9420761E-01 (-0.9415717E-01) number of electron 49.9999961 magnetization augmentation part 2.6654038 magnetization Broyden mixing: rms(total) = 0.22112E+01 rms(broyden)= 0.22102E+01 rms(prec ) = 0.27194E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2768.27290200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.99012220 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01855907 eigenvalues EBANDS = -737.76640073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.07541232 eV energy without entropy = -100.09397139 energy(sigma->0) = -100.08159868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8521289E+01 (-0.3081298E+01) number of electron 49.9999963 magnetization augmentation part 2.1064455 magnetization Broyden mixing: rms(total) = 0.11624E+01 rms(broyden)= 0.11620E+01 rms(prec ) = 0.12945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 1.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2870.54107968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68536724 PAW double counting = 3092.89189680 -3031.28704867 entropy T*S EENTRO = 0.02332663 eigenvalues EBANDS = -632.19212797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55412331 eV energy without entropy = -91.57744994 energy(sigma->0) = -91.56189885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7797442E+00 (-0.1887614E+00) number of electron 49.9999962 magnetization augmentation part 2.0169849 magnetization Broyden mixing: rms(total) = 0.48277E+00 rms(broyden)= 0.48270E+00 rms(prec ) = 0.58888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 1.1511 1.3653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2896.78056754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74641841 PAW double counting = 4702.92736583 -4641.43090306 entropy T*S EENTRO = 0.02290512 eigenvalues EBANDS = -607.12514019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77437908 eV energy without entropy = -90.79728420 energy(sigma->0) = -90.78201412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3741073E+00 (-0.5340159E-01) number of electron 49.9999963 magnetization augmentation part 2.0416302 magnetization Broyden mixing: rms(total) = 0.16990E+00 rms(broyden)= 0.16989E+00 rms(prec ) = 0.23223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.2053 1.0993 1.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2911.44077796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93309131 PAW double counting = 5395.51191299 -5334.01315685 entropy T*S EENTRO = 0.02138348 eigenvalues EBANDS = -593.27826711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40027179 eV energy without entropy = -90.42165527 energy(sigma->0) = -90.40739962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8995645E-01 (-0.1381129E-01) number of electron 49.9999964 magnetization augmentation part 2.0441052 magnetization Broyden mixing: rms(total) = 0.43147E-01 rms(broyden)= 0.43124E-01 rms(prec ) = 0.87332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5224 2.3800 1.1058 1.1058 1.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2927.80464981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96748080 PAW double counting = 5708.55833149 -5647.11956865 entropy T*S EENTRO = 0.02197321 eigenvalues EBANDS = -577.79942473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31031534 eV energy without entropy = -90.33228855 energy(sigma->0) = -90.31763975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7933763E-02 (-0.4679761E-02) number of electron 49.9999964 magnetization augmentation part 2.0334479 magnetization Broyden mixing: rms(total) = 0.31821E-01 rms(broyden)= 0.31806E-01 rms(prec ) = 0.55099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 2.2872 2.2872 0.9371 1.1307 1.1307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2936.82907583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33512446 PAW double counting = 5743.30673971 -5681.88096049 entropy T*S EENTRO = 0.02296164 eigenvalues EBANDS = -569.12271342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30238158 eV energy without entropy = -90.32534322 energy(sigma->0) = -90.31003546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3527406E-02 (-0.7072824E-03) number of electron 49.9999964 magnetization augmentation part 2.0361079 magnetization Broyden mixing: rms(total) = 0.13283E-01 rms(broyden)= 0.13280E-01 rms(prec ) = 0.32901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5522 2.6655 1.9879 1.0391 1.1633 1.2288 1.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2937.90716416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27947024 PAW double counting = 5686.89953462 -5625.43843645 entropy T*S EENTRO = 0.02312849 eigenvalues EBANDS = -568.02798408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30590899 eV energy without entropy = -90.32903747 energy(sigma->0) = -90.31361848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.2689979E-02 (-0.6212653E-03) number of electron 49.9999964 magnetization augmentation part 2.0398507 magnetization Broyden mixing: rms(total) = 0.12301E-01 rms(broyden)= 0.12292E-01 rms(prec ) = 0.23400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 2.7382 2.5840 0.9714 1.1393 1.1393 1.1128 1.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2940.53212836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35656688 PAW double counting = 5686.92554485 -5625.45296511 entropy T*S EENTRO = 0.02304797 eigenvalues EBANDS = -565.49420755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30859896 eV energy without entropy = -90.33164694 energy(sigma->0) = -90.31628162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2681295E-02 (-0.1449361E-03) number of electron 49.9999964 magnetization augmentation part 2.0383951 magnetization Broyden mixing: rms(total) = 0.74765E-02 rms(broyden)= 0.74754E-02 rms(prec ) = 0.14794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6999 3.6463 2.5399 2.1058 0.9332 1.0834 1.0834 1.1037 1.1037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2941.69113009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35228950 PAW double counting = 5669.35552930 -5607.88049669 entropy T*S EENTRO = 0.02318297 eigenvalues EBANDS = -564.33619760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31128026 eV energy without entropy = -90.33446323 energy(sigma->0) = -90.31900792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.3391972E-02 (-0.1253926E-03) number of electron 49.9999964 magnetization augmentation part 2.0372057 magnetization Broyden mixing: rms(total) = 0.51272E-02 rms(broyden)= 0.51249E-02 rms(prec ) = 0.85179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7442 4.4968 2.5085 2.4204 1.1345 1.1345 1.0785 0.8953 1.0146 1.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2943.20219056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38641978 PAW double counting = 5680.47904092 -5619.00432197 entropy T*S EENTRO = 0.02321283 eigenvalues EBANDS = -562.86237558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31467223 eV energy without entropy = -90.33788506 energy(sigma->0) = -90.32240984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2608285E-02 (-0.4005012E-04) number of electron 49.9999964 magnetization augmentation part 2.0363505 magnetization Broyden mixing: rms(total) = 0.39640E-02 rms(broyden)= 0.39629E-02 rms(prec ) = 0.59870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8554 5.6371 2.7449 2.3022 1.6913 1.0890 1.0890 1.0884 1.0884 0.9118 0.9118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2943.67343146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39576149 PAW double counting = 5683.65803950 -5622.18621233 entropy T*S EENTRO = 0.02314284 eigenvalues EBANDS = -562.40012290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31728052 eV energy without entropy = -90.34042336 energy(sigma->0) = -90.32499480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1582507E-02 (-0.5054187E-04) number of electron 49.9999964 magnetization augmentation part 2.0378450 magnetization Broyden mixing: rms(total) = 0.27515E-02 rms(broyden)= 0.27486E-02 rms(prec ) = 0.39281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9093 6.3042 3.1164 2.5057 1.9060 1.0277 1.0277 1.1339 1.1339 1.0347 0.8535 0.9581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2943.57566670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37937781 PAW double counting = 5677.85105047 -5616.37515971 entropy T*S EENTRO = 0.02306729 eigenvalues EBANDS = -562.48707455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31886302 eV energy without entropy = -90.34193032 energy(sigma->0) = -90.32655212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7488564E-03 (-0.1069679E-04) number of electron 49.9999964 magnetization augmentation part 2.0381649 magnetization Broyden mixing: rms(total) = 0.23281E-02 rms(broyden)= 0.23277E-02 rms(prec ) = 0.29734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8755 6.6061 3.2121 2.5110 2.0612 1.0512 1.0512 1.1329 1.1329 1.1954 0.8895 0.8895 0.7734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2943.59915457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37753466 PAW double counting = 5679.16372553 -5617.68730189 entropy T*S EENTRO = 0.02309401 eigenvalues EBANDS = -562.46305196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31961188 eV energy without entropy = -90.34270589 energy(sigma->0) = -90.32730988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2113007E-03 (-0.9438092E-05) number of electron 49.9999964 magnetization augmentation part 2.0377302 magnetization Broyden mixing: rms(total) = 0.11805E-02 rms(broyden)= 0.11789E-02 rms(prec ) = 0.15666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9009 6.9024 3.5163 2.5853 2.1392 1.5023 0.9956 0.9956 0.9308 0.9308 1.0599 1.0599 1.0469 1.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2943.60822299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37827182 PAW double counting = 5680.48892346 -5619.01301965 entropy T*S EENTRO = 0.02310906 eigenvalues EBANDS = -562.45442723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31982318 eV energy without entropy = -90.34293224 energy(sigma->0) = -90.32752620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 522 total energy-change (2. order) :-0.1597910E-03 (-0.2441258E-05) number of electron 49.9999964 magnetization augmentation part 2.0375032 magnetization Broyden mixing: rms(total) = 0.39615E-03 rms(broyden)= 0.39522E-03 rms(prec ) = 0.60444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9455 7.3972 3.9957 2.6588 2.4693 1.7170 0.9782 0.9782 1.0360 1.0360 1.0703 1.0703 0.9497 0.9497 0.9302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2943.61403876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37887867 PAW double counting = 5681.16858003 -5619.69291250 entropy T*S EENTRO = 0.02308302 eigenvalues EBANDS = -562.44911578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31998297 eV energy without entropy = -90.34306599 energy(sigma->0) = -90.32767731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7986474E-04 (-0.1020584E-05) number of electron 49.9999964 magnetization augmentation part 2.0374884 magnetization Broyden mixing: rms(total) = 0.31591E-03 rms(broyden)= 0.31581E-03 rms(prec ) = 0.41865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9652 7.7079 4.3056 2.6323 2.4957 1.8587 0.9779 0.9779 1.0951 1.0951 1.2925 1.1109 1.1109 0.9420 0.9420 0.9330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2943.59347152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37790733 PAW double counting = 5681.02375496 -5619.54790967 entropy T*S EENTRO = 0.02308449 eigenvalues EBANDS = -562.46897077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32006284 eV energy without entropy = -90.34314733 energy(sigma->0) = -90.32775767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2685474E-04 (-0.3748352E-06) number of electron 49.9999964 magnetization augmentation part 2.0374904 magnetization Broyden mixing: rms(total) = 0.19856E-03 rms(broyden)= 0.19843E-03 rms(prec ) = 0.25106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9945 7.8021 4.7281 2.7199 2.7199 2.1404 1.6715 0.9821 0.9821 1.0890 1.0890 1.1039 1.1039 0.9780 0.9780 0.9118 0.9118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2943.59034755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37798992 PAW double counting = 5680.86802931 -5619.39237755 entropy T*S EENTRO = 0.02308602 eigenvalues EBANDS = -562.47201219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32008969 eV energy without entropy = -90.34317571 energy(sigma->0) = -90.32778503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.1149425E-04 (-0.1907055E-06) number of electron 49.9999964 magnetization augmentation part 2.0375126 magnetization Broyden mixing: rms(total) = 0.13493E-03 rms(broyden)= 0.13490E-03 rms(prec ) = 0.17222E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9805 7.9228 4.8072 2.8594 2.5012 2.4370 1.8041 0.9820 0.9820 1.1132 1.1132 1.1562 1.1562 1.0368 1.0368 0.9305 0.9305 0.8992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2943.58972432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37796179 PAW double counting = 5680.47174092 -5618.99619823 entropy T*S EENTRO = 0.02308696 eigenvalues EBANDS = -562.47251065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32010119 eV energy without entropy = -90.34318815 energy(sigma->0) = -90.32779684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1631799E-05 (-0.5627222E-07) number of electron 49.9999964 magnetization augmentation part 2.0375126 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 973.23039115 -Hartree energ DENC = -2943.59114515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37799864 PAW double counting = 5680.33407115 -5618.85852229 entropy T*S EENTRO = 0.02308567 eigenvalues EBANDS = -562.47113319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32010282 eV energy without entropy = -90.34318849 energy(sigma->0) = -90.32779804 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7182 2 -79.7257 3 -79.5698 4 -79.4907 5 -93.1384 6 -93.1816 7 -92.8684 8 -92.9296 9 -39.6793 10 -39.6190 11 -39.6687 12 -39.6897 13 -39.4114 14 -39.5283 15 -40.0386 16 -39.9370 17 -39.8307 18 -43.7710 E-fermi : -5.7434 XC(G=0): -2.6307 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1861 2.00000 2 -23.9473 2.00000 3 -23.6316 2.00000 4 -23.3153 2.00000 5 -14.0423 2.00000 6 -13.4274 2.00000 7 -12.4936 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0.352E+02 0.270E+02 -.682E+00 0.660E-04 -.162E-03 0.176E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73207 2.39090 4.87070 0.049380 0.039756 0.061766 5.48364 4.96960 4.91799 0.103642 -0.084505 -0.151808 2.88239 3.63113 6.43647 0.063602 -0.150332 0.030929 2.05301 5.91559 5.21203 0.093725 0.150909 0.019452 3.28179 2.25812 5.64176 -0.115393 0.112482 -0.011935 5.98948 3.42195 4.65552 0.061020 0.183479 -0.119731 2.50801 5.21691 6.64637 -0.087954 -0.110361 -0.028884 5.57480 6.52705 4.38431 0.216744 -0.102038 0.233155 3.39316 1.14498 6.63730 -0.039502 0.125348 -0.108999 2.24475 1.99422 4.59696 0.078002 -0.068759 0.096707 6.45385 3.32260 3.23711 0.004307 -0.116148 0.126960 7.07073 3.12815 5.64404 -0.083732 -0.062095 -0.098383 1.34173 5.23085 7.56363 -0.004637 0.046801 0.025130 3.68749 5.95218 7.18318 -0.029822 -0.057271 0.091140 4.63402 7.25079 5.28648 0.021841 0.264211 -0.107597 5.16690 6.67846 2.96388 -0.112761 -0.058986 -0.107745 6.97248 7.04787 4.51610 -0.119425 0.025535 0.064968 2.63058 6.64383 4.91674 -0.099034 -0.138026 -0.015128 ----------------------------------------------------------------------------------- total drift: 0.004155 0.001451 -0.004051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3201028172 eV energy without entropy= -90.3431884888 energy(sigma->0) = -90.32779804 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.971 0.005 4.214 2 1.235 2.970 0.005 4.211 3 1.232 2.984 0.004 4.220 4 1.247 2.939 0.011 4.196 5 0.670 0.949 0.306 1.925 6 0.671 0.953 0.304 1.928 7 0.674 0.960 0.299 1.932 8 0.688 0.980 0.204 1.872 9 0.151 0.001 0.000 0.151 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.150 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.14 26.02 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.701 User time (sec): 160.797 System time (sec): 0.904 Elapsed time (sec): 161.899 Maximum memory used (kb): 893996. Average memory used (kb): N/A Minor page faults: 170823 Major page faults: 0 Voluntary context switches: 4611