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 04:50:18 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 0.466 0.252 0.488- 6 1.64 5 1.64 2 0.542 0.499 0.414- 6 1.63 8 1.64 3 0.295 0.351 0.677- 7 1.64 5 1.64 4 0.289 0.590 0.567- 18 0.97 7 1.65 5 0.326 0.230 0.570- 9 1.49 10 1.50 1 1.64 3 1.64 6 0.592 0.346 0.443- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.255 0.507 0.706- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.560 0.661 0.398- 16 1.49 15 1.49 17 1.49 2 1.64 9 0.339 0.106 0.652- 5 1.49 10 0.215 0.219 0.471- 5 1.50 11 0.648 0.291 0.317- 6 1.48 12 0.692 0.344 0.553- 6 1.49 13 0.111 0.517 0.742- 7 1.49 14 0.341 0.555 0.818- 7 1.49 15 0.431 0.732 0.419- 8 1.49 16 0.609 0.692 0.261- 8 1.49 17 0.657 0.711 0.500- 8 1.49 18 0.240 0.667 0.535- 4 0.97 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) 0.466378110 0.251712230 0.487985730 0.541672610 0.498908220 0.414260140 0.295457950 0.351132180 0.676999250 0.289057990 0.590175220 0.566915050 0.326293160 0.230049060 0.570455100 0.592384200 0.346322640 0.442676820 0.255351450 0.507325440 0.705565890 0.560428530 0.661167120 0.398381360 0.339305740 0.105951130 0.651771520 0.215039960 0.219110920 0.471123020 0.648192270 0.291220170 0.316600780 0.691701410 0.344404820 0.553454060 0.110827150 0.517372280 0.742071160 0.340937310 0.555334380 0.817733160 0.431373250 0.732461050 0.419339880 0.608674490 0.691512050 0.261008890 0.657423160 0.711471570 0.500135830 0.239587290 0.666887380 0.534580450 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) 0.46637811 0.25171223 0.48798573 0.54167261 0.49890822 0.41426014 0.29545795 0.35113218 0.67699925 0.28905799 0.59017522 0.56691505 0.32629316 0.23004906 0.57045510 0.59238420 0.34632264 0.44267682 0.25535145 0.50732544 0.70556589 0.56042853 0.66116712 0.39838136 0.33930574 0.10595113 0.65177152 0.21503996 0.21911092 0.47112302 0.64819227 0.29122017 0.31660078 0.69170141 0.34440482 0.55345406 0.11082715 0.51737228 0.74207116 0.34093731 0.55533438 0.81773316 0.43137325 0.73246105 0.41933988 0.60867449 0.69151205 0.26100889 0.65742316 0.71147157 0.50013583 0.23958729 0.66688738 0.53458045 position of ions in cartesian coordinates (Angst): 4.66378110 2.51712230 4.87985730 5.41672610 4.98908220 4.14260140 2.95457950 3.51132180 6.76999250 2.89057990 5.90175220 5.66915050 3.26293160 2.30049060 5.70455100 5.92384200 3.46322640 4.42676820 2.55351450 5.07325440 7.05565890 5.60428530 6.61167120 3.98381360 3.39305740 1.05951130 6.51771520 2.15039960 2.19110920 4.71123020 6.48192270 2.91220170 3.16600780 6.91701410 3.44404820 5.53454060 1.10827150 5.17372280 7.42071160 3.40937310 5.55334380 8.17733160 4.31373250 7.32461050 4.19339880 6.08674490 6.91512050 2.61008890 6.57423160 7.11471570 5.00135830 2.39587290 6.66887380 5.34580450 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1347 Maximum index for augmentation-charges 4061 (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 : 640 total energy-change (2. order) : 0.3634318E+03 (-0.1435668E+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 = 942.06249234 -Hartree energ DENC = -2735.36291173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91908275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00262326 eigenvalues EBANDS = -275.91434391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.43176069 eV energy without entropy = 363.42913743 energy(sigma->0) = 363.43088627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3625304E+03 (-0.3496378E+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 = 942.06249234 -Hartree energ DENC = -2735.36291173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91908275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00332039 eigenvalues EBANDS = -638.44543093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.90137080 eV energy without entropy = 0.89805041 energy(sigma->0) = 0.90026401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9687466E+02 (-0.9657650E+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 = 942.06249234 -Hartree energ DENC = -2735.36291173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91908275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02414071 eigenvalues EBANDS = -735.34091502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.97329297 eV energy without entropy = -95.99743368 energy(sigma->0) = -95.98133987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4279063E+01 (-0.4268816E+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 = 942.06249234 -Hartree energ DENC = -2735.36291173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91908275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02860744 eigenvalues EBANDS = -739.62444453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25235575 eV energy without entropy = -100.28096319 energy(sigma->0) = -100.26189156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8152942E-01 (-0.8149559E-01) number of electron 50.0000050 magnetization augmentation part 2.6865295 magnetization Broyden mixing: rms(total) = 0.22341E+01 rms(broyden)= 0.22331E+01 rms(prec ) = 0.27477E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2735.36291173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91908275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02842294 eigenvalues EBANDS = -739.70578945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33388517 eV energy without entropy = -100.36230811 energy(sigma->0) = -100.34335948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8704584E+01 (-0.3101548E+01) number of electron 50.0000044 magnetization augmentation part 2.1226553 magnetization Broyden mixing: rms(total) = 0.11651E+01 rms(broyden)= 0.11647E+01 rms(prec ) = 0.13026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1729 1.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2839.60349361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66297874 PAW double counting = 3116.41833978 -3054.85757989 entropy T*S EENTRO = 0.02557755 eigenvalues EBANDS = -631.97276761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62930150 eV energy without entropy = -91.65487906 energy(sigma->0) = -91.63782735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8622865E+00 (-0.1782872E+00) number of electron 50.0000044 magnetization augmentation part 2.0387398 magnetization Broyden mixing: rms(total) = 0.48281E+00 rms(broyden)= 0.48274E+00 rms(prec ) = 0.59335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 1.1300 1.4150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2866.63603898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.77346862 PAW double counting = 4743.42141288 -4681.98542869 entropy T*S EENTRO = 0.02654767 eigenvalues EBANDS = -606.06462008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76701505 eV energy without entropy = -90.79356272 energy(sigma->0) = -90.77586427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4084214E+00 (-0.5662250E-01) number of electron 50.0000043 magnetization augmentation part 2.0593577 magnetization Broyden mixing: rms(total) = 0.16808E+00 rms(broyden)= 0.16804E+00 rms(prec ) = 0.23622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 2.1533 1.0905 1.0905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2882.89325757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.06416143 PAW double counting = 5482.35176604 -5420.93182861 entropy T*S EENTRO = 0.02520415 eigenvalues EBANDS = -590.67228261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35859364 eV energy without entropy = -90.38379779 energy(sigma->0) = -90.36699502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9209841E-01 (-0.1222206E-01) number of electron 50.0000043 magnetization augmentation part 2.0641085 magnetization Broyden mixing: rms(total) = 0.52152E-01 rms(broyden)= 0.52087E-01 rms(prec ) = 0.10275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 2.2684 1.1276 1.1276 0.8447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2898.07135616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00744507 PAW double counting = 5775.18366120 -5713.81486705 entropy T*S EENTRO = 0.02670219 eigenvalues EBANDS = -576.29572401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26649523 eV energy without entropy = -90.29319742 energy(sigma->0) = -90.27539596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1192883E-01 (-0.3406221E-02) number of electron 50.0000043 magnetization augmentation part 2.0576930 magnetization Broyden mixing: rms(total) = 0.36132E-01 rms(broyden)= 0.36120E-01 rms(prec ) = 0.72920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 2.2331 1.4861 0.8827 1.0265 1.0265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2903.99963363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27948648 PAW double counting = 5814.15031129 -5752.79562062 entropy T*S EENTRO = 0.02609931 eigenvalues EBANDS = -570.61285277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25456640 eV energy without entropy = -90.28066571 energy(sigma->0) = -90.26326617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2029648E-02 (-0.1436430E-02) number of electron 50.0000042 magnetization augmentation part 2.0554214 magnetization Broyden mixing: rms(total) = 0.30468E-01 rms(broyden)= 0.30401E-01 rms(prec ) = 0.59483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 2.3306 2.3306 1.0580 1.0580 0.7808 0.7808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2908.03964923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37933726 PAW double counting = 5791.60641223 -5730.23128984 entropy T*S EENTRO = 0.02477510 eigenvalues EBANDS = -566.69382510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25659605 eV energy without entropy = -90.28137115 energy(sigma->0) = -90.26485442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9472305E-03 (-0.4303749E-03) number of electron 50.0000043 magnetization augmentation part 2.0550007 magnetization Broyden mixing: rms(total) = 0.12442E-01 rms(broyden)= 0.12393E-01 rms(prec ) = 0.29759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 2.5976 2.5976 1.1789 1.1789 0.9745 0.7704 0.7704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2911.54438710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47713210 PAW double counting = 5778.53987090 -5717.15200965 entropy T*S EENTRO = 0.02559742 eigenvalues EBANDS = -563.30139048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25754328 eV energy without entropy = -90.28314070 energy(sigma->0) = -90.26607575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.4484219E-02 (-0.3890881E-03) number of electron 50.0000043 magnetization augmentation part 2.0571468 magnetization Broyden mixing: rms(total) = 0.10260E-01 rms(broyden)= 0.10256E-01 rms(prec ) = 0.20117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4503 2.8903 2.5469 1.5108 1.1223 1.1223 0.9118 0.7489 0.7489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2913.20450826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48125469 PAW double counting = 5759.06818988 -5697.66061958 entropy T*S EENTRO = 0.02512304 eigenvalues EBANDS = -561.66911081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26202750 eV energy without entropy = -90.28715054 energy(sigma->0) = -90.27040184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3199560E-02 (-0.6762713E-04) number of electron 50.0000043 magnetization augmentation part 2.0565031 magnetization Broyden mixing: rms(total) = 0.58356E-02 rms(broyden)= 0.58237E-02 rms(prec ) = 0.12133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6934 4.5782 2.6210 2.1617 1.1368 1.1368 1.1795 0.9295 0.7483 0.7483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2914.60169035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51295410 PAW double counting = 5758.32044197 -5696.91349220 entropy T*S EENTRO = 0.02548854 eigenvalues EBANDS = -560.30657264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26522706 eV energy without entropy = -90.29071560 energy(sigma->0) = -90.27372324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3682451E-02 (-0.9858904E-04) number of electron 50.0000043 magnetization augmentation part 2.0552549 magnetization Broyden mixing: rms(total) = 0.36255E-02 rms(broyden)= 0.36222E-02 rms(prec ) = 0.64127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6649 4.9168 2.6387 2.2841 1.1360 1.1360 1.0472 1.0472 0.9504 0.7465 0.7465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2915.51380747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51797590 PAW double counting = 5754.84913766 -5693.44278240 entropy T*S EENTRO = 0.02530957 eigenvalues EBANDS = -559.40238629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26890951 eV energy without entropy = -90.29421907 energy(sigma->0) = -90.27734603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1433673E-02 (-0.1714653E-04) number of electron 50.0000043 magnetization augmentation part 2.0556208 magnetization Broyden mixing: rms(total) = 0.23411E-02 rms(broyden)= 0.23379E-02 rms(prec ) = 0.45895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7873 5.8296 2.7960 2.3841 1.6747 1.1786 1.1786 1.1018 1.1018 0.9119 0.7514 0.7514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2915.61126206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51515048 PAW double counting = 5755.48478128 -5694.07716803 entropy T*S EENTRO = 0.02546109 eigenvalues EBANDS = -559.30494948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27034318 eV energy without entropy = -90.29580427 energy(sigma->0) = -90.27883021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1684289E-02 (-0.3839815E-04) number of electron 50.0000043 magnetization augmentation part 2.0565101 magnetization Broyden mixing: rms(total) = 0.26141E-02 rms(broyden)= 0.26116E-02 rms(prec ) = 0.35629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7148 5.9249 2.8133 2.4653 1.9043 1.0928 1.0928 0.7512 0.7512 0.9924 0.9924 0.8984 0.8984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2915.54820881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50383377 PAW double counting = 5754.93279642 -5693.52423320 entropy T*S EENTRO = 0.02533004 eigenvalues EBANDS = -559.35918922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27202747 eV energy without entropy = -90.29735751 energy(sigma->0) = -90.28047081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2543871E-03 (-0.4734384E-05) number of electron 50.0000043 magnetization augmentation part 2.0561747 magnetization Broyden mixing: rms(total) = 0.14403E-02 rms(broyden)= 0.14400E-02 rms(prec ) = 0.19829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8368 6.6999 3.3225 2.4086 2.4086 1.2390 1.2390 1.1870 1.1870 0.7529 0.7529 0.9972 0.8416 0.8416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2915.61472255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50693744 PAW double counting = 5756.66015507 -5695.25279693 entropy T*S EENTRO = 0.02532920 eigenvalues EBANDS = -559.29482762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27228186 eV energy without entropy = -90.29761105 energy(sigma->0) = -90.28072492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.3152820E-03 (-0.1504088E-04) number of electron 50.0000043 magnetization augmentation part 2.0556985 magnetization Broyden mixing: rms(total) = 0.17263E-02 rms(broyden)= 0.17246E-02 rms(prec ) = 0.22904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8001 6.9228 3.7056 2.5287 2.2802 1.3782 1.1038 1.1038 1.0689 1.0689 0.8868 0.7509 0.7509 0.8261 0.8261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2915.62230681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50649233 PAW double counting = 5757.50827576 -5696.10145365 entropy T*S EENTRO = 0.02532147 eigenvalues EBANDS = -559.28656976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27259714 eV energy without entropy = -90.29791860 energy(sigma->0) = -90.28103763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5644815E-04 (-0.1212876E-05) number of electron 50.0000043 magnetization augmentation part 2.0557147 magnetization Broyden mixing: rms(total) = 0.11466E-02 rms(broyden)= 0.11464E-02 rms(prec ) = 0.14830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7954 7.1227 3.7115 2.4282 2.4282 1.5389 0.9946 0.9946 1.1636 1.1636 0.7519 0.7519 1.1969 1.0143 0.8946 0.7754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2915.62229603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50697280 PAW double counting = 5757.77451832 -5696.36772453 entropy T*S EENTRO = 0.02534170 eigenvalues EBANDS = -559.28710937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27265359 eV energy without entropy = -90.29799528 energy(sigma->0) = -90.28110082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.7581965E-04 (-0.4557948E-05) number of electron 50.0000043 magnetization augmentation part 2.0558905 magnetization Broyden mixing: rms(total) = 0.51557E-03 rms(broyden)= 0.51381E-03 rms(prec ) = 0.68128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8601 7.5429 4.4091 2.5560 2.5560 1.6949 1.6949 0.9890 0.9890 1.1166 1.1166 0.7519 0.7519 0.9748 0.9748 0.8503 0.7932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2915.59505537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50586211 PAW double counting = 5756.83761002 -5695.43060236 entropy T*S EENTRO = 0.02533569 eigenvalues EBANDS = -559.31352303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27272941 eV energy without entropy = -90.29806509 energy(sigma->0) = -90.28117463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.3818212E-04 (-0.4915692E-06) number of electron 50.0000043 magnetization augmentation part 2.0559237 magnetization Broyden mixing: rms(total) = 0.46624E-03 rms(broyden)= 0.46616E-03 rms(prec ) = 0.59467E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8350 7.6903 4.4749 2.6288 2.4475 2.1154 0.9138 0.9138 1.1664 1.1664 1.3269 0.7519 0.7519 1.0939 1.0939 0.9432 0.9432 0.7736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2915.58795368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50556608 PAW double counting = 5756.48496278 -5695.07792997 entropy T*S EENTRO = 0.02534205 eigenvalues EBANDS = -559.32039838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27276759 eV energy without entropy = -90.29810964 energy(sigma->0) = -90.28121494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.1263295E-04 (-0.1798486E-06) number of electron 50.0000043 magnetization augmentation part 2.0559692 magnetization Broyden mixing: rms(total) = 0.48061E-03 rms(broyden)= 0.48058E-03 rms(prec ) = 0.61923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8835 7.7859 4.8992 3.0271 2.4148 2.2079 1.5847 1.5847 0.9978 0.9978 1.1638 1.1638 0.7518 0.7518 0.9798 0.9798 0.9234 0.9234 0.7648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2915.58456410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50547124 PAW double counting = 5756.41847479 -5695.01134698 entropy T*S EENTRO = 0.02534514 eigenvalues EBANDS = -559.32380384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27278022 eV energy without entropy = -90.29812536 energy(sigma->0) = -90.28122860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.6259900E-05 (-0.2263174E-06) number of electron 50.0000043 magnetization augmentation part 2.0559692 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.06249234 -Hartree energ DENC = -2915.59056865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50574782 PAW double counting = 5756.62500737 -5695.21794125 entropy T*S EENTRO = 0.02534282 eigenvalues EBANDS = -559.31801812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27278648 eV energy without entropy = -90.29812930 energy(sigma->0) = -90.28123409 -------------------------------------------------------------------------------------------------------- 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 -79.6524 2 -79.5896 3 -79.5822 4 -79.5588 5 -93.0800 6 -93.0633 7 -92.9245 8 -92.6061 9 -39.5764 10 -39.5916 11 -39.6260 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0.892E-04 0.456E-04 -.316E+02 -.260E+02 -.198E+02 0.337E+02 0.270E+02 0.219E+02 -.198E+01 -.105E+01 -.211E+01 -.450E-04 0.669E-04 -.591E-04 0.579E+02 -.851E+02 0.341E+02 -.621E+02 0.916E+02 -.369E+02 0.410E+01 -.663E+01 0.300E+01 -.117E-03 0.230E-03 -.329E-04 ----------------------------------------------------------------------------------------------- 0.158E+02 -.309E+02 -.814E+01 -.128E-12 0.426E-13 0.711E-14 -.158E+02 0.309E+02 0.816E+01 0.484E-03 -.508E-03 -.279E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66378 2.51712 4.87986 -0.048096 0.018077 -0.012292 5.41673 4.98908 4.14260 0.047635 -0.097331 -0.018929 2.95458 3.51132 6.76999 0.060106 -0.158315 -0.067680 2.89058 5.90175 5.66915 -0.053884 0.027100 -0.009150 3.26293 2.30049 5.70455 -0.069424 0.004945 0.092891 5.92384 3.46323 4.42677 -0.122965 0.022024 0.016574 2.55351 5.07325 7.05566 -0.106304 0.131610 0.067576 5.60429 6.61167 3.98381 -0.073386 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.005 4.218 2 1.231 2.984 0.004 4.220 3 1.234 2.980 0.005 4.219 4 1.241 2.960 0.010 4.210 5 0.669 0.952 0.308 1.929 6 0.669 0.960 0.314 1.943 7 0.672 0.961 0.304 1.937 8 0.686 0.980 0.207 1.873 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 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 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.16 15.77 1.16 26.08 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 162.587 User time (sec): 161.347 System time (sec): 1.240 Elapsed time (sec): 162.784 Maximum memory used (kb): 888576. Average memory used (kb): N/A Minor page faults: 116964 Major page faults: 0 Voluntary context switches: 3602