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 23:13:43 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 0.472 0.215 0.487- 6 1.65 5 1.65 2 0.556 0.459 0.402- 6 1.64 8 1.64 3 0.332 0.355 0.674- 7 1.65 5 1.65 4 0.366 0.588 0.543- 8 1.64 7 1.65 5 0.334 0.221 0.578- 9 1.49 10 1.50 3 1.65 1 1.65 6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.298 0.516 0.675- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.503 0.605 0.454- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.333 0.103 0.668- 5 1.49 10 0.216 0.224 0.486- 5 1.50 11 0.662 0.242 0.324- 6 1.48 12 0.697 0.319 0.558- 6 1.49 13 0.151 0.537 0.666- 7 1.49 14 0.354 0.574 0.799- 7 1.49 15 0.333 0.835 0.416- 18 0.74 16 0.476 0.683 0.331- 8 1.48 17 0.605 0.671 0.540- 8 1.49 18 0.320 0.819 0.487- 15 0.74 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) 0.471743160 0.215180590 0.487445820 0.555965340 0.458515270 0.401507310 0.332009960 0.355146970 0.673972800 0.366316180 0.587946920 0.543401810 0.334108140 0.221090710 0.578064110 0.601667470 0.306604750 0.443588210 0.297549980 0.516234220 0.674629410 0.502676310 0.604599680 0.454215050 0.332540080 0.102841420 0.668115940 0.216447390 0.224018110 0.485669050 0.662423810 0.242409760 0.324403640 0.697221790 0.318915180 0.557582370 0.150522220 0.537465650 0.666070210 0.354289320 0.573946380 0.799359870 0.333022910 0.835269570 0.415761590 0.476323630 0.682637020 0.330987280 0.605413190 0.670765190 0.539533180 0.319845250 0.818930560 0.486750340 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) 0.47174316 0.21518059 0.48744582 0.55596534 0.45851527 0.40150731 0.33200996 0.35514697 0.67397280 0.36631618 0.58794692 0.54340181 0.33410814 0.22109071 0.57806411 0.60166747 0.30660475 0.44358821 0.29754998 0.51623422 0.67462941 0.50267631 0.60459968 0.45421505 0.33254008 0.10284142 0.66811594 0.21644739 0.22401811 0.48566905 0.66242381 0.24240976 0.32440364 0.69722179 0.31891518 0.55758237 0.15052222 0.53746565 0.66607021 0.35428932 0.57394638 0.79935987 0.33302291 0.83526957 0.41576159 0.47632363 0.68263702 0.33098728 0.60541319 0.67076519 0.53953318 0.31984525 0.81893056 0.48675034 position of ions in cartesian coordinates (Angst): 4.71743160 2.15180590 4.87445820 5.55965340 4.58515270 4.01507310 3.32009960 3.55146970 6.73972800 3.66316180 5.87946920 5.43401810 3.34108140 2.21090710 5.78064110 6.01667470 3.06604750 4.43588210 2.97549980 5.16234220 6.74629410 5.02676310 6.04599680 4.54215050 3.32540080 1.02841420 6.68115940 2.16447390 2.24018110 4.85669050 6.62423810 2.42409760 3.24403640 6.97221790 3.18915180 5.57582370 1.50522220 5.37465650 6.66070210 3.54289320 5.73946380 7.99359870 3.33022910 8.35269570 4.15761590 4.76323630 6.82637020 3.30987280 6.05413190 6.70765190 5.39533180 3.19845250 8.18930560 4.86750340 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1345 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 : 624 total energy-change (2. order) : 0.3759971E+03 (-0.1428014E+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 = 1099.07648196 -Hartree energ DENC = -2890.08001897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21657109 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00556442 eigenvalues EBANDS = -265.94627250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.99714400 eV energy without entropy = 375.99157958 energy(sigma->0) = 375.99528920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3722286E+03 (-0.3585494E+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 = 1099.07648196 -Hartree energ DENC = -2890.08001897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21657109 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00543524 eigenvalues EBANDS = -638.17470369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.76858363 eV energy without entropy = 3.76314839 energy(sigma->0) = 3.76677188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1005206E+03 (-0.1001896E+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 = 1099.07648196 -Hartree energ DENC = -2890.08001897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21657109 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01529364 eigenvalues EBANDS = -738.70515839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.75201267 eV energy without entropy = -96.76730631 energy(sigma->0) = -96.75711055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4342455E+01 (-0.4332454E+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 = 1099.07648196 -Hartree energ DENC = -2890.08001897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21657109 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02029262 eigenvalues EBANDS = -743.05261196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.09446726 eV energy without entropy = -101.11475988 energy(sigma->0) = -101.10123147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8483241E-01 (-0.8479732E-01) number of electron 49.9999891 magnetization augmentation part 2.6963021 magnetization Broyden mixing: rms(total) = 0.22679E+01 rms(broyden)= 0.22670E+01 rms(prec ) = 0.27704E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -2890.08001897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21657109 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01986287 eigenvalues EBANDS = -743.13701463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.17929968 eV energy without entropy = -101.19916255 energy(sigma->0) = -101.18592064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8618265E+01 (-0.3082526E+01) number of electron 49.9999907 magnetization augmentation part 2.1275271 magnetization Broyden mixing: rms(total) = 0.11895E+01 rms(broyden)= 0.11891E+01 rms(prec ) = 0.13222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 1.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -2991.79186819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.01326556 PAW double counting = 3153.65166372 -3092.03473383 entropy T*S EENTRO = 0.01763653 eigenvalues EBANDS = -638.12863168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.56103473 eV energy without entropy = -92.57867126 energy(sigma->0) = -92.56691357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8707178E+00 (-0.1678369E+00) number of electron 49.9999908 magnetization augmentation part 2.0421226 magnetization Broyden mixing: rms(total) = 0.48066E+00 rms(broyden)= 0.48060E+00 rms(prec ) = 0.58541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.1099 1.4447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3018.23398822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17534357 PAW double counting = 4866.14209793 -4804.64659319 entropy T*S EENTRO = 0.01545783 eigenvalues EBANDS = -612.85426800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69031693 eV energy without entropy = -91.70577476 energy(sigma->0) = -91.69546954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3799529E+00 (-0.5606659E-01) number of electron 49.9999907 magnetization augmentation part 2.0611732 magnetization Broyden mixing: rms(total) = 0.16264E+00 rms(broyden)= 0.16263E+00 rms(prec ) = 0.22255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.1884 1.1107 1.1107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3034.09449882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47895387 PAW double counting = 5635.20231311 -5573.71745504 entropy T*S EENTRO = 0.01415777 eigenvalues EBANDS = -597.90546807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31036402 eV energy without entropy = -91.32452179 energy(sigma->0) = -91.31508328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8361282E-01 (-0.1288488E-01) number of electron 49.9999908 magnetization augmentation part 2.0632651 magnetization Broyden mixing: rms(total) = 0.42745E-01 rms(broyden)= 0.42722E-01 rms(prec ) = 0.86883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5947 2.4700 1.0952 1.0952 1.7181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3049.94915518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47356320 PAW double counting = 5933.92726104 -5872.49565948 entropy T*S EENTRO = 0.01405455 eigenvalues EBANDS = -582.90844849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22675121 eV energy without entropy = -91.24080575 energy(sigma->0) = -91.23143605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9582126E-02 (-0.4777917E-02) number of electron 49.9999908 magnetization augmentation part 2.0523993 magnetization Broyden mixing: rms(total) = 0.31029E-01 rms(broyden)= 0.31016E-01 rms(prec ) = 0.54053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6556 2.5075 2.5075 0.9476 1.1578 1.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3060.33089313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88086873 PAW double counting = 5948.48896438 -5887.07286997 entropy T*S EENTRO = 0.01427839 eigenvalues EBANDS = -572.90915064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21716908 eV energy without entropy = -91.23144747 energy(sigma->0) = -91.22192854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4905748E-02 (-0.1506434E-02) number of electron 49.9999908 magnetization augmentation part 2.0606266 magnetization Broyden mixing: rms(total) = 0.16702E-01 rms(broyden)= 0.16693E-01 rms(prec ) = 0.31206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6903 2.8523 2.0303 2.0303 0.9386 1.1450 1.1450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3061.43861596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76619979 PAW double counting = 5854.43820416 -5792.97127516 entropy T*S EENTRO = 0.01421992 eigenvalues EBANDS = -571.74244074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22207483 eV energy without entropy = -91.23629475 energy(sigma->0) = -91.22681480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2811913E-02 (-0.3251195E-03) number of electron 49.9999908 magnetization augmentation part 2.0611780 magnetization Broyden mixing: rms(total) = 0.13278E-01 rms(broyden)= 0.13278E-01 rms(prec ) = 0.20975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8243 3.8125 2.6271 1.9686 0.9603 1.0897 1.1558 1.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3064.48229611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87004671 PAW double counting = 5878.34195540 -5816.87251438 entropy T*S EENTRO = 0.01418011 eigenvalues EBANDS = -568.80789164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22488674 eV energy without entropy = -91.23906685 energy(sigma->0) = -91.22961345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.4109412E-02 (-0.2655278E-03) number of electron 49.9999908 magnetization augmentation part 2.0568820 magnetization Broyden mixing: rms(total) = 0.53742E-02 rms(broyden)= 0.53670E-02 rms(prec ) = 0.93051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8623 4.5378 2.5852 2.1629 1.4074 1.1380 1.1380 0.9645 0.9645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3066.24582154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89678987 PAW double counting = 5885.03570269 -5823.57143537 entropy T*S EENTRO = 0.01423348 eigenvalues EBANDS = -567.07009844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22899615 eV energy without entropy = -91.24322964 energy(sigma->0) = -91.23374065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2881708E-02 (-0.4607279E-04) number of electron 49.9999908 magnetization augmentation part 2.0569552 magnetization Broyden mixing: rms(total) = 0.41136E-02 rms(broyden)= 0.41128E-02 rms(prec ) = 0.61809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0063 5.8611 2.7384 2.4995 1.6851 0.9151 1.0749 1.0749 1.1040 1.1040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3066.77744843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90413828 PAW double counting = 5890.75669689 -5829.29242410 entropy T*S EENTRO = 0.01425962 eigenvalues EBANDS = -566.54873328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23187786 eV energy without entropy = -91.24613748 energy(sigma->0) = -91.23663107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2267879E-02 (-0.2195424E-04) number of electron 49.9999908 magnetization augmentation part 2.0571377 magnetization Broyden mixing: rms(total) = 0.28967E-02 rms(broyden)= 0.28965E-02 rms(prec ) = 0.40115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0258 6.4218 2.8118 2.4672 2.0456 1.1580 1.1580 0.9495 1.0484 1.0989 1.0989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3066.97361829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90442578 PAW double counting = 5889.80568305 -5828.34255267 entropy T*S EENTRO = 0.01425763 eigenvalues EBANDS = -566.35397440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23414574 eV energy without entropy = -91.24840337 energy(sigma->0) = -91.23889828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9990722E-03 (-0.3134885E-04) number of electron 49.9999908 magnetization augmentation part 2.0585993 magnetization Broyden mixing: rms(total) = 0.25471E-02 rms(broyden)= 0.25452E-02 rms(prec ) = 0.32575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0488 6.9208 3.2428 2.5570 2.0207 1.1905 1.1905 1.2206 0.9350 0.9350 1.1621 1.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3066.71139081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88619112 PAW double counting = 5880.79805108 -5819.33141463 entropy T*S EENTRO = 0.01423992 eigenvalues EBANDS = -566.60245466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23514481 eV energy without entropy = -91.24938473 energy(sigma->0) = -91.23989145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2788624E-03 (-0.4972644E-05) number of electron 49.9999908 magnetization augmentation part 2.0582074 magnetization Broyden mixing: rms(total) = 0.11957E-02 rms(broyden)= 0.11954E-02 rms(prec ) = 0.15317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1053 7.3533 3.9187 2.6889 2.2852 1.7829 1.1769 1.1769 1.0969 1.0969 0.9074 0.8898 0.8898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3066.77394533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88993857 PAW double counting = 5883.68568422 -5822.22040667 entropy T*S EENTRO = 0.01425638 eigenvalues EBANDS = -566.54258400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23542368 eV energy without entropy = -91.24968005 energy(sigma->0) = -91.24017580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.2022208E-03 (-0.3821661E-05) number of electron 49.9999908 magnetization augmentation part 2.0579148 magnetization Broyden mixing: rms(total) = 0.61783E-03 rms(broyden)= 0.61741E-03 rms(prec ) = 0.77995E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0224 7.4063 4.0779 2.6410 2.3786 1.8208 1.1143 1.1143 1.0355 1.0355 0.9129 0.9129 0.9204 0.9204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3066.75481057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88962736 PAW double counting = 5884.24979165 -5822.78463098 entropy T*S EENTRO = 0.01425573 eigenvalues EBANDS = -566.56149225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23562590 eV energy without entropy = -91.24988162 energy(sigma->0) = -91.24037781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3049652E-04 (-0.4546639E-06) number of electron 49.9999908 magnetization augmentation part 2.0578679 magnetization Broyden mixing: rms(total) = 0.29039E-03 rms(broyden)= 0.29018E-03 rms(prec ) = 0.38943E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0407 7.6632 4.2254 2.5592 2.5592 1.8010 1.2064 1.2064 1.2301 1.1576 1.1576 0.9487 0.9487 0.9529 0.9529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3066.74635449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88927630 PAW double counting = 5884.25837059 -5822.79322048 entropy T*S EENTRO = 0.01424982 eigenvalues EBANDS = -566.56961129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23565639 eV energy without entropy = -91.24990621 energy(sigma->0) = -91.24040633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.4334399E-04 (-0.7698646E-06) number of electron 49.9999908 magnetization augmentation part 2.0578784 magnetization Broyden mixing: rms(total) = 0.40752E-03 rms(broyden)= 0.40736E-03 rms(prec ) = 0.52197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0497 7.8214 4.7310 2.6964 2.6964 1.8990 1.8990 0.9573 0.9573 1.1074 1.1074 1.0818 1.0818 0.9265 0.9265 0.8560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3066.74398934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88927665 PAW double counting = 5884.61461116 -5823.14951759 entropy T*S EENTRO = 0.01424867 eigenvalues EBANDS = -566.57196244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23569974 eV energy without entropy = -91.24994840 energy(sigma->0) = -91.24044929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1114322E-04 (-0.1651166E-06) number of electron 49.9999908 magnetization augmentation part 2.0578615 magnetization Broyden mixing: rms(total) = 0.26585E-03 rms(broyden)= 0.26584E-03 rms(prec ) = 0.33375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0319 7.9227 4.8977 2.8380 2.6359 1.9886 1.9886 1.1157 1.1157 1.1182 1.1182 1.0547 1.0547 0.9273 0.9273 0.9032 0.9032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3066.75091426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88968207 PAW double counting = 5885.05512006 -5823.59015124 entropy T*S EENTRO = 0.01425176 eigenvalues EBANDS = -566.56533243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23571088 eV energy without entropy = -91.24996264 energy(sigma->0) = -91.24046147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.3873382E-05 (-0.3182277E-06) number of electron 49.9999908 magnetization augmentation part 2.0578615 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.07648196 -Hartree energ DENC = -3066.75791874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89009651 PAW double counting = 5885.25537144 -5823.79052311 entropy T*S EENTRO = 0.01425417 eigenvalues EBANDS = -566.55862818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23571475 eV energy without entropy = -91.24996893 energy(sigma->0) = -91.24046614 -------------------------------------------------------------------------------------------------------- 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 -79.6703 2 -79.6729 3 -79.7465 4 -79.7532 5 -93.1664 6 -93.1137 7 -93.2101 8 -93.1026 9 -39.6847 10 -39.6623 11 -39.6910 12 -39.6315 13 -39.7586 14 -39.7516 15 -40.4145 16 -39.6447 17 -39.6357 18 -40.4377 E-fermi : -5.7329 XC(G=0): -2.5822 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3339 2.00000 2 -23.8029 2.00000 3 -23.7877 2.00000 4 -23.2422 2.00000 5 -14.2548 2.00000 6 -13.0292 2.00000 7 -13.0208 2.00000 8 -11.0285 2.00000 9 -10.3537 2.00000 10 -9.7850 2.00000 11 -9.5574 2.00000 12 -9.2452 2.00000 13 -9.1703 2.00000 14 -8.8936 2.00000 15 -8.6996 2.00000 16 -8.4691 2.00000 17 -8.0561 2.00000 18 -7.7090 2.00000 19 -7.5986 2.00000 20 -7.1527 2.00000 21 -6.9403 2.00000 22 -6.8059 2.00000 23 -6.2475 2.00166 24 -6.1837 2.00647 25 -5.8975 1.99150 26 0.1843 0.00000 27 0.4145 0.00000 28 0.4436 0.00000 29 0.6169 0.00000 30 0.7836 0.00000 31 1.2927 0.00000 32 1.4029 0.00000 33 1.4957 0.00000 34 1.5443 0.00000 35 1.7741 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3343 2.00000 2 -23.8033 2.00000 3 -23.7882 2.00000 4 -23.2427 2.00000 5 -14.2549 2.00000 6 -13.0297 2.00000 7 -13.0210 2.00000 8 -11.0291 2.00000 9 -10.3524 2.00000 10 -9.7863 2.00000 11 -9.5578 2.00000 12 -9.2458 2.00000 13 -9.1716 2.00000 14 -8.8937 2.00000 15 -8.6997 2.00000 16 -8.4698 2.00000 17 -8.0565 2.00000 18 -7.7098 2.00000 19 -7.5996 2.00000 20 -7.1539 2.00000 21 -6.9415 2.00000 22 -6.8071 2.00000 23 -6.2433 2.00183 24 -6.1848 2.00633 25 -5.9040 2.00581 26 0.3211 0.00000 27 0.3567 0.00000 28 0.5692 0.00000 29 0.6642 0.00000 30 0.7479 0.00000 31 0.9422 0.00000 32 1.3727 0.00000 33 1.4309 0.00000 34 1.7060 0.00000 35 1.7235 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.355E+02 0.194E+03 0.660E+02 0.369E+02 -.213E+03 -.752E+02 -.146E+01 0.188E+02 0.928E+01 0.652E-04 -.791E-03 -.323E-03 -.116E+03 -.420E+02 0.169E+03 0.118E+03 0.433E+02 -.189E+03 -.145E+01 -.136E+01 0.191E+02 -.175E-04 0.666E-04 -.441E-03 0.649E+02 0.619E+02 -.192E+03 -.586E+02 -.674E+02 0.210E+03 -.636E+01 0.552E+01 -.185E+02 -.215E-04 -.102E-03 0.230E-03 0.989E+02 -.152E+03 0.121E+02 -.112E+03 0.163E+03 -.200E+02 0.134E+02 -.105E+02 0.795E+01 -.597E-03 0.607E-03 -.367E-03 0.118E+03 0.139E+03 -.166E+02 -.120E+03 -.142E+03 0.166E+02 0.260E+01 0.213E+01 -.108E+00 0.638E-03 -.648E-04 -.376E-03 -.170E+03 0.757E+02 0.388E+02 0.174E+03 -.762E+02 -.387E+02 -.335E+01 0.460E+00 -.728E-01 -.663E-03 -.322E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.2357147530 eV energy without entropy= -91.2499689273 energy(sigma->0) = -91.24046614 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.967 0.005 4.210 2 1.237 2.975 0.005 4.217 3 1.237 2.969 0.005 4.211 4 1.236 2.978 0.005 4.218 5 0.672 0.951 0.300 1.924 6 0.672 0.956 0.305 1.934 7 0.673 0.955 0.303 1.931 8 0.674 0.961 0.309 1.944 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 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.160 0.001 0.000 0.161 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.161 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 158.151 User time (sec): 157.423 System time (sec): 0.728 Elapsed time (sec): 158.306 Maximum memory used (kb): 894992. Average memory used (kb): N/A Minor page faults: 115659 Major page faults: 0 Voluntary context switches: 2228