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 2024.09.29 23:33:27 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 0.468 0.236 0.476- 5 1.64 6 1.65 2 0.543 0.475 0.374- 6 1.64 8 1.65 3 0.332 0.376 0.662- 5 1.64 7 1.64 4 0.280 0.634 0.600- 18 0.98 7 1.64 5 0.330 0.244 0.564- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.267 0.517 0.715- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.529 0.638 0.380- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.323 0.123 0.649- 5 1.49 10 0.213 0.252 0.471- 5 1.49 11 0.666 0.260 0.322- 6 1.48 12 0.683 0.355 0.550- 6 1.49 13 0.121 0.497 0.737- 7 1.49 14 0.340 0.556 0.839- 7 1.49 15 0.387 0.678 0.357- 8 1.49 16 0.615 0.698 0.274- 8 1.49 17 0.577 0.691 0.512- 8 1.50 18 0.339 0.712 0.616- 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) 0.468312600 0.236349700 0.475811440 0.543441430 0.474639130 0.374425840 0.331535810 0.375844820 0.661661990 0.280436440 0.634345730 0.600177070 0.329664410 0.243956890 0.563665620 0.595732030 0.330695020 0.431719870 0.266807190 0.517381090 0.714587760 0.529029660 0.638458860 0.380293110 0.323127640 0.122658500 0.649467820 0.213128160 0.251938830 0.471178670 0.666330020 0.260307490 0.321762350 0.682718290 0.354617060 0.550382460 0.121255590 0.496896380 0.737102630 0.340283430 0.556340700 0.838519630 0.387053590 0.677517850 0.357325240 0.615048510 0.697911410 0.274428420 0.576793320 0.691130450 0.512444800 0.339388020 0.711528080 0.616103280 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) 0.46831260 0.23634970 0.47581144 0.54344143 0.47463913 0.37442584 0.33153581 0.37584482 0.66166199 0.28043644 0.63434573 0.60017707 0.32966441 0.24395689 0.56366562 0.59573203 0.33069502 0.43171987 0.26680719 0.51738109 0.71458776 0.52902966 0.63845886 0.38029311 0.32312764 0.12265850 0.64946782 0.21312816 0.25193883 0.47117867 0.66633002 0.26030749 0.32176235 0.68271829 0.35461706 0.55038246 0.12125559 0.49689638 0.73710263 0.34028343 0.55634070 0.83851963 0.38705359 0.67751785 0.35732524 0.61504851 0.69791141 0.27442842 0.57679332 0.69113045 0.51244480 0.33938802 0.71152808 0.61610328 position of ions in cartesian coordinates (Angst): 4.68312600 2.36349700 4.75811440 5.43441430 4.74639130 3.74425840 3.31535810 3.75844820 6.61661990 2.80436440 6.34345730 6.00177070 3.29664410 2.43956890 5.63665620 5.95732030 3.30695020 4.31719870 2.66807190 5.17381090 7.14587760 5.29029660 6.38458860 3.80293110 3.23127640 1.22658500 6.49467820 2.13128160 2.51938830 4.71178670 6.66330020 2.60307490 3.21762350 6.82718290 3.54617060 5.50382460 1.21255590 4.96896380 7.37102630 3.40283430 5.56340700 8.38519630 3.87053590 6.77517850 3.57325240 6.15048510 6.97911410 2.74428420 5.76793320 6.91130450 5.12444800 3.39388020 7.11528080 6.16103280 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1335 Maximum index for augmentation-charges 4063 (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) : 0.3679803E+03 (-0.1429393E+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 = 910.81760105 -Hartree energ DENC = -2705.32768955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91015176 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00335209 eigenvalues EBANDS = -270.14126496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.98026421 eV energy without entropy = 367.98361630 energy(sigma->0) = 367.98138157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3633318E+03 (-0.3485721E+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 = 910.81760105 -Hartree energ DENC = -2705.32768955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91015176 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00441901 eigenvalues EBANDS = -633.48084535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.64845492 eV energy without entropy = 4.64403591 energy(sigma->0) = 4.64698191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003218E+03 (-0.9998681E+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 = 910.81760105 -Hartree energ DENC = -2705.32768955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91015176 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01891269 eigenvalues EBANDS = -733.81712768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.67333373 eV energy without entropy = -95.69224642 energy(sigma->0) = -95.67963796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4477943E+01 (-0.4467897E+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 = 910.81760105 -Hartree energ DENC = -2705.32768955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91015176 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02705540 eigenvalues EBANDS = -738.30321375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15127709 eV energy without entropy = -100.17833249 energy(sigma->0) = -100.16029555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8691805E-01 (-0.8687598E-01) number of electron 49.9999948 magnetization augmentation part 2.6697852 magnetization Broyden mixing: rms(total) = 0.22238E+01 rms(broyden)= 0.22227E+01 rms(prec ) = 0.27334E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2705.32768955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91015176 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02658851 eigenvalues EBANDS = -738.38966491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23819514 eV energy without entropy = -100.26478365 energy(sigma->0) = -100.24705798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8591729E+01 (-0.3092709E+01) number of electron 49.9999958 magnetization augmentation part 2.1090100 magnetization Broyden mixing: rms(total) = 0.11696E+01 rms(broyden)= 0.11692E+01 rms(prec ) = 0.13037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1697 1.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2808.25729155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63943154 PAW double counting = 3109.22630320 -3047.63956729 entropy T*S EENTRO = 0.02017657 eigenvalues EBANDS = -632.08827099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64646627 eV energy without entropy = -91.66664284 energy(sigma->0) = -91.65319179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8262288E+00 (-0.1814202E+00) number of electron 49.9999959 magnetization augmentation part 2.0219629 magnetization Broyden mixing: rms(total) = 0.48354E+00 rms(broyden)= 0.48347E+00 rms(prec ) = 0.59115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 1.1360 1.3887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2834.56871695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72417903 PAW double counting = 4741.47268267 -4680.00231255 entropy T*S EENTRO = 0.01943963 eigenvalues EBANDS = -606.91826151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82023744 eV energy without entropy = -90.83967707 energy(sigma->0) = -90.82671732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3879774E+00 (-0.5632875E-01) number of electron 49.9999958 magnetization augmentation part 2.0448754 magnetization Broyden mixing: rms(total) = 0.16842E+00 rms(broyden)= 0.16840E+00 rms(prec ) = 0.23067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.2054 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2849.74704322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96304724 PAW double counting = 5456.97057251 -5395.50283246 entropy T*S EENTRO = 0.01877179 eigenvalues EBANDS = -592.58752811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43226001 eV energy without entropy = -90.45103180 energy(sigma->0) = -90.43851728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8943442E-01 (-0.1402195E-01) number of electron 49.9999958 magnetization augmentation part 2.0483517 magnetization Broyden mixing: rms(total) = 0.43558E-01 rms(broyden)= 0.43535E-01 rms(prec ) = 0.87446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 2.3563 1.1098 1.1098 1.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2865.99454143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99792794 PAW double counting = 5767.44877416 -5706.03645155 entropy T*S EENTRO = 0.01868029 eigenvalues EBANDS = -577.22996726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34282559 eV energy without entropy = -90.36150589 energy(sigma->0) = -90.34905236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.6470853E-02 (-0.4509981E-02) number of electron 49.9999958 magnetization augmentation part 2.0375247 magnetization Broyden mixing: rms(total) = 0.31772E-01 rms(broyden)= 0.31759E-01 rms(prec ) = 0.55194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 2.2746 2.2746 0.9012 1.1120 1.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2874.70756444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35843296 PAW double counting = 5800.87373393 -5739.47468677 entropy T*S EENTRO = 0.01842390 eigenvalues EBANDS = -568.85744656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33635474 eV energy without entropy = -90.35477864 energy(sigma->0) = -90.34249604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3582470E-02 (-0.6967452E-03) number of electron 49.9999958 magnetization augmentation part 2.0393259 magnetization Broyden mixing: rms(total) = 0.15515E-01 rms(broyden)= 0.15513E-01 rms(prec ) = 0.34258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5433 2.6943 1.9928 1.0784 1.0784 1.2078 1.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2876.17294796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33089105 PAW double counting = 5751.73704040 -5690.30661079 entropy T*S EENTRO = 0.01835523 eigenvalues EBANDS = -567.39941738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33993721 eV energy without entropy = -90.35829244 energy(sigma->0) = -90.34605562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3295227E-02 (-0.6810089E-03) number of electron 49.9999958 magnetization augmentation part 2.0435126 magnetization Broyden mixing: rms(total) = 0.12453E-01 rms(broyden)= 0.12443E-01 rms(prec ) = 0.23229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5350 2.6529 2.6529 0.9586 1.1447 1.1447 1.0956 1.0956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2878.58109299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39705671 PAW double counting = 5747.60696164 -5686.16290892 entropy T*S EENTRO = 0.01838503 eigenvalues EBANDS = -565.07438615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34323244 eV energy without entropy = -90.36161746 energy(sigma->0) = -90.34936078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.3021975E-02 (-0.1148989E-03) number of electron 49.9999958 magnetization augmentation part 2.0433169 magnetization Broyden mixing: rms(total) = 0.81621E-02 rms(broyden)= 0.81615E-02 rms(prec ) = 0.15240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6857 3.5770 2.4575 2.1466 0.9309 1.0874 1.0874 1.0995 1.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2879.42557665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37546133 PAW double counting = 5725.64846656 -5664.19909892 entropy T*S EENTRO = 0.01830563 eigenvalues EBANDS = -564.21656461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34625441 eV energy without entropy = -90.36456004 energy(sigma->0) = -90.35235629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3016490E-02 (-0.1688014E-03) number of electron 49.9999958 magnetization augmentation part 2.0414161 magnetization Broyden mixing: rms(total) = 0.59453E-02 rms(broyden)= 0.59413E-02 rms(prec ) = 0.95228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7330 4.3991 2.5153 2.3920 1.1490 1.1490 1.0609 0.8936 1.0190 1.0190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2880.99177277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41799762 PAW double counting = 5740.73078992 -5679.28337109 entropy T*S EENTRO = 0.01822469 eigenvalues EBANDS = -562.69389152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34927090 eV energy without entropy = -90.36749559 energy(sigma->0) = -90.35534580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.2562638E-02 (-0.5780837E-04) number of electron 49.9999958 magnetization augmentation part 2.0406539 magnetization Broyden mixing: rms(total) = 0.38957E-02 rms(broyden)= 0.38939E-02 rms(prec ) = 0.57914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7629 5.2128 2.6896 2.2446 1.4292 1.0528 1.0528 1.0903 1.0903 0.9120 0.8545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2881.44289314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42579556 PAW double counting = 5743.34985188 -5681.90496644 entropy T*S EENTRO = 0.01823032 eigenvalues EBANDS = -562.25060397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35183354 eV energy without entropy = -90.37006386 energy(sigma->0) = -90.35791031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1038256E-02 (-0.4027400E-04) number of electron 49.9999958 magnetization augmentation part 2.0419506 magnetization Broyden mixing: rms(total) = 0.32675E-02 rms(broyden)= 0.32654E-02 rms(prec ) = 0.46364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8267 5.7397 2.8847 2.5730 1.7149 1.1271 1.1271 1.0414 1.0414 0.8980 0.9732 0.9732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2881.37891822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41418259 PAW double counting = 5738.74244624 -5677.29419222 entropy T*S EENTRO = 0.01822117 eigenvalues EBANDS = -562.30736361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35287180 eV energy without entropy = -90.37109296 energy(sigma->0) = -90.35894552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.9506486E-03 (-0.1515969E-04) number of electron 49.9999958 magnetization augmentation part 2.0422461 magnetization Broyden mixing: rms(total) = 0.18876E-02 rms(broyden)= 0.18871E-02 rms(prec ) = 0.25284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8394 6.3331 3.0185 2.5168 2.0429 1.0033 1.0033 1.1130 1.1130 1.1444 0.9442 0.9442 0.8964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2881.46850273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41423631 PAW double counting = 5740.24503963 -5678.79666981 entropy T*S EENTRO = 0.01820597 eigenvalues EBANDS = -562.21888407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35382244 eV energy without entropy = -90.37202842 energy(sigma->0) = -90.35989110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2556300E-03 (-0.7772472E-05) number of electron 49.9999958 magnetization augmentation part 2.0420551 magnetization Broyden mixing: rms(total) = 0.11469E-02 rms(broyden)= 0.11458E-02 rms(prec ) = 0.15487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9247 6.9132 3.6727 2.5956 2.1699 1.4740 0.9829 0.9829 0.9178 0.9178 1.0875 1.0875 1.1093 1.1093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2881.43553331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41189079 PAW double counting = 5740.41643895 -5678.96780640 entropy T*S EENTRO = 0.01819734 eigenvalues EBANDS = -562.25001770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35407807 eV energy without entropy = -90.37227542 energy(sigma->0) = -90.36014386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.1864725E-03 (-0.1646794E-05) number of electron 49.9999958 magnetization augmentation part 2.0419269 magnetization Broyden mixing: rms(total) = 0.53275E-03 rms(broyden)= 0.53262E-03 rms(prec ) = 0.73187E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9571 7.3955 3.9705 2.6494 2.4105 1.7979 0.9973 0.9973 1.1322 1.1322 1.0440 1.0440 0.9716 0.9283 0.9283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2881.43255213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41192564 PAW double counting = 5740.98623770 -5679.53781489 entropy T*S EENTRO = 0.01818778 eigenvalues EBANDS = -562.25300090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35426455 eV energy without entropy = -90.37245233 energy(sigma->0) = -90.36032714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.8474082E-04 (-0.1829629E-05) number of electron 49.9999958 magnetization augmentation part 2.0417670 magnetization Broyden mixing: rms(total) = 0.38768E-03 rms(broyden)= 0.38729E-03 rms(prec ) = 0.50383E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9676 7.6093 4.2464 2.7116 2.3343 1.4961 1.4961 1.0187 1.0187 1.2816 1.2816 1.1329 1.1329 0.9069 0.9232 0.9232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2881.42770183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41224212 PAW double counting = 5741.32714077 -5679.87898664 entropy T*S EENTRO = 0.01818869 eigenvalues EBANDS = -562.25798464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35434929 eV energy without entropy = -90.37253798 energy(sigma->0) = -90.36041218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2830162E-04 (-0.3436905E-06) number of electron 49.9999958 magnetization augmentation part 2.0417963 magnetization Broyden mixing: rms(total) = 0.29489E-03 rms(broyden)= 0.29485E-03 rms(prec ) = 0.36229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9663 7.7452 4.4797 2.5354 2.5354 2.0791 1.8306 1.0104 1.0104 1.1999 1.1999 1.0735 1.0735 0.9238 0.9238 0.9201 0.9201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2881.41750541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41165970 PAW double counting = 5741.18578289 -5679.73769771 entropy T*S EENTRO = 0.01819663 eigenvalues EBANDS = -562.26756594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35437759 eV energy without entropy = -90.37257422 energy(sigma->0) = -90.36044313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.1216080E-04 (-0.3029869E-06) number of electron 49.9999958 magnetization augmentation part 2.0418200 magnetization Broyden mixing: rms(total) = 0.33416E-03 rms(broyden)= 0.33410E-03 rms(prec ) = 0.41478E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9263 7.7647 4.6452 2.6633 2.6633 1.8956 1.8956 1.0624 1.0624 1.0546 1.0546 1.0868 1.0868 1.0433 1.0433 0.9244 0.9244 0.8772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2881.41542394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41155938 PAW double counting = 5740.93920540 -5679.49115569 entropy T*S EENTRO = 0.01819642 eigenvalues EBANDS = -562.26952357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35438975 eV energy without entropy = -90.37258617 energy(sigma->0) = -90.36045522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1600937E-05 (-0.1333787E-06) number of electron 49.9999958 magnetization augmentation part 2.0418200 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 910.81760105 -Hartree energ DENC = -2881.41158366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41137345 PAW double counting = 5740.67172433 -5679.22357549 entropy T*S EENTRO = 0.01819247 eigenvalues EBANDS = -562.27327470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35439135 eV energy without entropy = -90.37258382 energy(sigma->0) = -90.36045551 -------------------------------------------------------------------------------------------------------- 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 -79.6527 2 -79.6338 3 -79.6566 4 -79.7039 5 -93.1261 6 -93.0642 7 -92.9949 8 -92.6954 9 -39.6885 10 -39.6568 11 -39.6279 12 -39.6044 13 -39.5431 14 -39.6534 15 -39.5994 16 -39.5768 17 -39.7133 18 -43.9026 E-fermi : -5.7460 XC(G=0): -2.6449 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2300 2.00000 2 -24.0058 2.00000 3 -23.6336 2.00000 4 -23.3181 2.00000 5 -14.0445 2.00000 6 -13.4245 2.00000 7 -12.5750 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0.113E+02 0.236E+02 0.355E+02 -.507E-04 0.168E-03 0.781E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68313 2.36350 4.75811 -0.019232 0.006584 0.022462 5.43441 4.74639 3.74426 -0.049085 0.058472 -0.027273 3.31536 3.75845 6.61662 0.025811 -0.020220 -0.006221 2.80436 6.34346 6.00177 0.393771 0.842898 -0.060772 3.29664 2.43957 5.63666 -0.023948 0.088788 0.076975 5.95732 3.30695 4.31720 -0.024584 0.027943 -0.004270 2.66807 5.17381 7.14588 -0.082706 -0.271839 0.265223 5.29030 6.38459 3.80293 0.038986 0.049000 -0.057899 3.23128 1.22659 6.49468 0.012139 -0.027831 -0.021401 2.13128 2.51939 4.71179 0.016290 -0.018327 -0.016578 6.66330 2.60307 3.21762 0.022804 -0.039097 0.027270 6.82718 3.54617 5.50382 0.028470 -0.028173 -0.004825 1.21256 4.96896 7.37103 0.007186 -0.032827 0.040960 3.40283 5.56341 8.38520 -0.036451 -0.009560 -0.030610 3.87054 6.77518 3.57325 0.090953 -0.006479 -0.029849 6.15049 6.97911 2.74428 0.051430 0.021754 -0.066725 5.76793 6.91130 5.12445 -0.075166 -0.030631 -0.008874 3.39388 7.11528 6.16103 -0.376669 -0.610455 -0.097591 ----------------------------------------------------------------------------------- total drift: -0.008507 -0.024663 0.005121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3543913511 eV energy without entropy= -90.3725838176 energy(sigma->0) = -90.36045551 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.970 0.005 4.213 2 1.232 2.981 0.005 4.217 3 1.234 2.978 0.004 4.216 4 1.244 2.946 0.010 4.200 5 0.671 0.956 0.306 1.933 6 0.671 0.959 0.309 1.939 7 0.674 0.966 0.306 1.945 8 0.687 0.977 0.205 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.152 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.149 0.005 0.000 0.155 -------------------------------------------------- tot 9.16 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 161.500 User time (sec): 160.612 System time (sec): 0.888 Elapsed time (sec): 161.700 Maximum memory used (kb): 893572. Average memory used (kb): N/A Minor page faults: 173563 Major page faults: 0 Voluntary context switches: 3008