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 02:07:25 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 0.467 0.245 0.474- 6 1.64 5 1.64 2 0.554 0.476 0.364- 6 1.64 8 1.64 3 0.330 0.380 0.662- 5 1.64 7 1.64 4 0.268 0.644 0.623- 18 0.97 7 1.65 5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.262 0.515 0.726- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.321 0.126 0.643- 5 1.49 10 0.213 0.260 0.467- 5 1.49 11 0.670 0.254 0.326- 6 1.48 12 0.683 0.358 0.550- 6 1.49 13 0.118 0.491 0.748- 7 1.48 14 0.337 0.543 0.852- 7 1.49 15 0.391 0.673 0.339- 8 1.49 16 0.623 0.705 0.274- 8 1.49 17 0.564 0.689 0.509- 8 1.50 18 0.351 0.694 0.615- 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) 0.467300760 0.244556680 0.473871410 0.553507580 0.475848430 0.363793180 0.330268400 0.379504050 0.661532550 0.267893220 0.643937220 0.622921950 0.328149570 0.249831800 0.560980440 0.598634620 0.332584950 0.429764930 0.262152540 0.514773350 0.725683530 0.532226050 0.638674100 0.370919280 0.320748150 0.126027520 0.642936000 0.213062160 0.259547940 0.466999050 0.670239630 0.254183860 0.326157930 0.683467150 0.358190280 0.549640270 0.117536090 0.491311020 0.748066420 0.336525760 0.543223260 0.851515060 0.390819180 0.673034760 0.338601790 0.623426300 0.704738170 0.273517120 0.563537140 0.688829710 0.508765750 0.350591820 0.693720850 0.615391310 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) 0.46730076 0.24455668 0.47387141 0.55350758 0.47584843 0.36379318 0.33026840 0.37950405 0.66153255 0.26789322 0.64393722 0.62292195 0.32814957 0.24983180 0.56098044 0.59863462 0.33258495 0.42976493 0.26215254 0.51477335 0.72568353 0.53222605 0.63867410 0.37091928 0.32074815 0.12602752 0.64293600 0.21306216 0.25954794 0.46699905 0.67023963 0.25418386 0.32615793 0.68346715 0.35819028 0.54964027 0.11753609 0.49131102 0.74806642 0.33652576 0.54322326 0.85151506 0.39081918 0.67303476 0.33860179 0.62342630 0.70473817 0.27351712 0.56353714 0.68882971 0.50876575 0.35059182 0.69372085 0.61539131 position of ions in cartesian coordinates (Angst): 4.67300760 2.44556680 4.73871410 5.53507580 4.75848430 3.63793180 3.30268400 3.79504050 6.61532550 2.67893220 6.43937220 6.22921950 3.28149570 2.49831800 5.60980440 5.98634620 3.32584950 4.29764930 2.62152540 5.14773350 7.25683530 5.32226050 6.38674100 3.70919280 3.20748150 1.26027520 6.42936000 2.13062160 2.59547940 4.66999050 6.70239630 2.54183860 3.26157930 6.83467150 3.58190280 5.49640270 1.17536090 4.91311020 7.48066420 3.36525760 5.43223260 8.51515060 3.90819180 6.73034760 3.38601790 6.23426300 7.04738170 2.73517120 5.63537140 6.88829710 5.08765750 3.50591820 6.93720850 6.15391310 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1341 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) : 0.3665074E+03 (-0.1429982E+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 = 865.10476190 -Hartree energ DENC = -2659.25618260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88335556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00473054 eigenvalues EBANDS = -271.94459433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.50742797 eV energy without entropy = 366.51215852 energy(sigma->0) = 366.50900482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3631355E+03 (-0.3498784E+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 = 865.10476190 -Hartree energ DENC = -2659.25618260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88335556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00302431 eigenvalues EBANDS = -635.08780603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.37197112 eV energy without entropy = 3.36894682 energy(sigma->0) = 3.37096302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9903582E+02 (-0.9869126E+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 = 865.10476190 -Hartree energ DENC = -2659.25618260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88335556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02078407 eigenvalues EBANDS = -734.14138220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66384528 eV energy without entropy = -95.68462935 energy(sigma->0) = -95.67077331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4555007E+01 (-0.4545309E+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 = 865.10476190 -Hartree energ DENC = -2659.25618260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88335556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02734305 eigenvalues EBANDS = -738.70294822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21885232 eV energy without entropy = -100.24619537 energy(sigma->0) = -100.22796667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9067693E-01 (-0.9062546E-01) number of electron 49.9999980 magnetization augmentation part 2.6729419 magnetization Broyden mixing: rms(total) = 0.22236E+01 rms(broyden)= 0.22226E+01 rms(prec ) = 0.27335E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2659.25618260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88335556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02688453 eigenvalues EBANDS = -738.79316664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30952926 eV energy without entropy = -100.33641379 energy(sigma->0) = -100.31849077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8624596E+01 (-0.3109622E+01) number of electron 49.9999983 magnetization augmentation part 2.1095344 magnetization Broyden mixing: rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01 rms(prec ) = 0.13012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 1.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2762.19681753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65047215 PAW double counting = 3107.42887154 -3045.84461255 entropy T*S EENTRO = 0.01878400 eigenvalues EBANDS = -632.48154356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68493283 eV energy without entropy = -91.70371683 energy(sigma->0) = -91.69119417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8111708E+00 (-0.1823236E+00) number of electron 49.9999983 magnetization augmentation part 2.0232596 magnetization Broyden mixing: rms(total) = 0.48397E+00 rms(broyden)= 0.48390E+00 rms(prec ) = 0.58968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 1.1380 1.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2788.29202674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73808744 PAW double counting = 4733.71671346 -4672.24315542 entropy T*S EENTRO = 0.01739161 eigenvalues EBANDS = -607.55068546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87376201 eV energy without entropy = -90.89115362 energy(sigma->0) = -90.87955922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3791689E+00 (-0.5570516E-01) number of electron 49.9999983 magnetization augmentation part 2.0462043 magnetization Broyden mixing: rms(total) = 0.16732E+00 rms(broyden)= 0.16731E+00 rms(prec ) = 0.22718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2067 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2803.28587992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98196118 PAW double counting = 5453.47938663 -5392.00904001 entropy T*S EENTRO = 0.01681184 eigenvalues EBANDS = -593.41774591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49459309 eV energy without entropy = -90.51140493 energy(sigma->0) = -90.50019704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8370041E-01 (-0.1354964E-01) number of electron 49.9999983 magnetization augmentation part 2.0495120 magnetization Broyden mixing: rms(total) = 0.42682E-01 rms(broyden)= 0.42659E-01 rms(prec ) = 0.84335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 2.3732 1.1085 1.1085 1.4951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2819.22999501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01112725 PAW double counting = 5763.06153189 -5701.64718586 entropy T*S EENTRO = 0.01650096 eigenvalues EBANDS = -578.36278501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41089267 eV energy without entropy = -90.42739364 energy(sigma->0) = -90.41639300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5088735E-02 (-0.4563772E-02) number of electron 49.9999983 magnetization augmentation part 2.0385264 magnetization Broyden mixing: rms(total) = 0.31617E-01 rms(broyden)= 0.31604E-01 rms(prec ) = 0.53520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5460 2.2887 2.2887 0.9131 1.1196 1.1196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2827.92258803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37724228 PAW double counting = 5798.82466794 -5737.42475610 entropy T*S EENTRO = 0.01624806 eigenvalues EBANDS = -570.01653119 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40580394 eV energy without entropy = -90.42205200 energy(sigma->0) = -90.41121996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3901765E-02 (-0.6703193E-03) number of electron 49.9999983 magnetization augmentation part 2.0408143 magnetization Broyden mixing: rms(total) = 0.13768E-01 rms(broyden)= 0.13767E-01 rms(prec ) = 0.31957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5512 2.6812 1.9375 1.0260 1.1865 1.2380 1.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2828.90380847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32784219 PAW double counting = 5746.56429168 -5685.13173375 entropy T*S EENTRO = 0.01608959 eigenvalues EBANDS = -569.02230004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40970571 eV energy without entropy = -90.42579529 energy(sigma->0) = -90.41506890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3585267E-02 (-0.7010721E-03) number of electron 49.9999983 magnetization augmentation part 2.0453280 magnetization Broyden mixing: rms(total) = 0.12953E-01 rms(broyden)= 0.12943E-01 rms(prec ) = 0.22913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5174 2.6576 2.5654 0.9502 1.1256 1.1256 1.0988 1.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2831.28534410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39757817 PAW double counting = 5744.56925908 -5683.12342351 entropy T*S EENTRO = 0.01590845 eigenvalues EBANDS = -566.72718217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41329097 eV energy without entropy = -90.42919942 energy(sigma->0) = -90.41859379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2616792E-02 (-0.1536449E-03) number of electron 49.9999983 magnetization augmentation part 2.0439777 magnetization Broyden mixing: rms(total) = 0.74672E-02 rms(broyden)= 0.74660E-02 rms(prec ) = 0.14469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6550 3.3551 2.5248 2.0656 0.9309 1.0903 1.0903 1.0915 1.0915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2832.16619179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38598268 PAW double counting = 5726.32025133 -5664.87254048 entropy T*S EENTRO = 0.01592378 eigenvalues EBANDS = -565.83924638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41590776 eV energy without entropy = -90.43183154 energy(sigma->0) = -90.42121569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2971089E-02 (-0.1367341E-03) number of electron 49.9999983 magnetization augmentation part 2.0425958 magnetization Broyden mixing: rms(total) = 0.59238E-02 rms(broyden)= 0.59205E-02 rms(prec ) = 0.92807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7180 4.4064 2.4797 2.3587 1.1427 1.1427 1.0647 0.8975 0.9847 0.9847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2833.59364143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42083948 PAW double counting = 5736.23470634 -5674.78774542 entropy T*S EENTRO = 0.01586171 eigenvalues EBANDS = -564.44881263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41887885 eV energy without entropy = -90.43474056 energy(sigma->0) = -90.42416609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1986239E-02 (-0.3682765E-04) number of electron 49.9999983 magnetization augmentation part 2.0415559 magnetization Broyden mixing: rms(total) = 0.46187E-02 rms(broyden)= 0.46174E-02 rms(prec ) = 0.67609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7703 5.1143 2.6558 2.3607 1.4171 1.0755 1.0755 1.0703 1.0703 0.9316 0.9316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2834.11000187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43469083 PAW double counting = 5740.76802289 -5679.32392191 entropy T*S EENTRO = 0.01580600 eigenvalues EBANDS = -563.94537413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42086509 eV energy without entropy = -90.43667110 energy(sigma->0) = -90.42613376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1394257E-02 (-0.8369022E-04) number of electron 49.9999983 magnetization augmentation part 2.0435738 magnetization Broyden mixing: rms(total) = 0.37292E-02 rms(broyden)= 0.37248E-02 rms(prec ) = 0.51365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8799 5.9566 3.0543 2.6087 1.8065 1.0196 1.0196 1.1445 1.1445 1.1101 0.9521 0.8629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2834.03504219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41989396 PAW double counting = 5735.06391042 -5673.61515887 entropy T*S EENTRO = 0.01577993 eigenvalues EBANDS = -564.01155571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42225935 eV energy without entropy = -90.43803928 energy(sigma->0) = -90.42751933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.7692557E-03 (-0.1621281E-04) number of electron 49.9999983 magnetization augmentation part 2.0434987 magnetization Broyden mixing: rms(total) = 0.23444E-02 rms(broyden)= 0.23440E-02 rms(prec ) = 0.29599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8549 6.4535 3.0629 2.4739 2.1111 1.0137 1.0137 1.1380 1.1380 1.0012 1.0012 0.9884 0.8628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2834.10602270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41971789 PAW double counting = 5737.18876492 -5675.74045480 entropy T*S EENTRO = 0.01579835 eigenvalues EBANDS = -563.94074536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42302861 eV energy without entropy = -90.43882695 energy(sigma->0) = -90.42829472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1841072E-03 (-0.5634872E-05) number of electron 49.9999983 magnetization augmentation part 2.0433840 magnetization Broyden mixing: rms(total) = 0.12762E-02 rms(broyden)= 0.12756E-02 rms(prec ) = 0.16874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9283 6.7626 3.3619 2.5022 2.5022 1.6673 1.0361 1.0361 1.1630 1.1630 1.0567 1.0567 0.8800 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2834.06016875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41681216 PAW double counting = 5736.87432816 -5675.42566269 entropy T*S EENTRO = 0.01579352 eigenvalues EBANDS = -563.98422821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42321271 eV energy without entropy = -90.43900623 energy(sigma->0) = -90.42847722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2210049E-03 (-0.5781808E-05) number of electron 49.9999983 magnetization augmentation part 2.0428605 magnetization Broyden mixing: rms(total) = 0.62986E-03 rms(broyden)= 0.62876E-03 rms(prec ) = 0.82566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9286 7.2624 4.0475 2.6507 2.2851 1.6974 1.0137 1.0137 1.1064 1.1064 1.0817 1.0817 0.9661 0.8435 0.8435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2834.08776626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41885183 PAW double counting = 5739.25966771 -5677.81167233 entropy T*S EENTRO = 0.01578606 eigenvalues EBANDS = -563.95821382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42343372 eV energy without entropy = -90.43921978 energy(sigma->0) = -90.42869574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2140281E-04 (-0.4853855E-06) number of electron 49.9999983 magnetization augmentation part 2.0428454 magnetization Broyden mixing: rms(total) = 0.66692E-03 rms(broyden)= 0.66681E-03 rms(prec ) = 0.82381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9153 7.4152 4.0639 2.6406 2.0625 2.0625 1.0755 1.0755 1.1625 1.1625 1.1710 1.1710 0.9773 0.9212 0.9212 0.8475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2834.08516300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41872248 PAW double counting = 5739.17587533 -5677.72792713 entropy T*S EENTRO = 0.01578966 eigenvalues EBANDS = -563.96066555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42345512 eV energy without entropy = -90.43924478 energy(sigma->0) = -90.42871834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.3607923E-04 (-0.6792205E-06) number of electron 49.9999983 magnetization augmentation part 2.0428976 magnetization Broyden mixing: rms(total) = 0.52876E-03 rms(broyden)= 0.52863E-03 rms(prec ) = 0.67132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9667 7.6809 4.5817 2.7447 2.7447 2.1210 1.4712 1.0315 1.0315 1.1273 1.1273 1.1239 1.1239 0.9108 0.9108 0.8948 0.8417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2834.08323497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41893211 PAW double counting = 5738.35417535 -5676.90634637 entropy T*S EENTRO = 0.01579406 eigenvalues EBANDS = -563.96272447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42349120 eV energy without entropy = -90.43928526 energy(sigma->0) = -90.42875589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1790981E-04 (-0.3878914E-06) number of electron 49.9999983 magnetization augmentation part 2.0429336 magnetization Broyden mixing: rms(total) = 0.29112E-03 rms(broyden)= 0.29105E-03 rms(prec ) = 0.36624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9198 7.7489 4.6196 2.7479 2.7479 2.1139 1.7674 1.0404 1.0404 1.0715 1.0715 1.1027 1.1027 0.9771 0.9771 0.8832 0.8832 0.7419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2834.06954455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41822937 PAW double counting = 5737.73931977 -5676.29138357 entropy T*S EENTRO = 0.01579009 eigenvalues EBANDS = -563.97583333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42350911 eV energy without entropy = -90.43929920 energy(sigma->0) = -90.42877247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2096220E-05 (-0.4580974E-06) number of electron 49.9999983 magnetization augmentation part 2.0429336 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.10476190 -Hartree energ DENC = -2834.06324831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41780336 PAW double counting = 5737.66044392 -5676.21237381 entropy T*S EENTRO = 0.01578651 eigenvalues EBANDS = -563.98183598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42351121 eV energy without entropy = -90.43929772 energy(sigma->0) = -90.42877338 -------------------------------------------------------------------------------------------------------- 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 -79.6711 2 -79.7299 3 -79.6774 4 -79.6381 5 -93.1174 6 -93.1106 7 -92.9752 8 -92.8522 9 -39.6587 10 -39.6433 11 -39.6532 12 -39.6368 13 -39.6201 14 -39.6136 15 -39.7452 16 -39.7780 17 -39.8919 18 -43.9684 E-fermi : -5.7944 XC(G=0): -2.6526 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2261 2.00000 2 -24.0307 2.00000 3 -23.6870 2.00000 4 -23.3505 2.00000 5 -14.0949 2.00000 6 -13.4517 2.00000 7 -12.6252 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0.189E+02 0.132E+02 0.270E+02 -.185E-02 0.149E-02 0.187E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67301 2.44557 4.73871 -0.037742 -0.006127 0.020450 5.53508 4.75848 3.63793 0.007439 -0.039661 -0.017218 3.30268 3.79504 6.61533 0.022521 -0.011271 -0.001786 2.67893 6.43937 6.22922 -0.100652 -0.050003 0.022818 3.28150 2.49832 5.60980 -0.015400 0.014063 0.014876 5.98635 3.32585 4.29765 0.002969 0.032523 -0.022248 2.62153 5.14773 7.25684 -0.021981 -0.013582 0.023695 5.32226 6.38674 3.70919 -0.006840 0.031157 -0.020783 3.20748 1.26028 6.42936 0.013800 -0.014629 0.000474 2.13062 2.59548 4.66999 -0.009888 0.009310 -0.006529 6.70240 2.54184 3.26158 0.012623 0.000973 -0.010094 6.83467 3.58190 5.49640 0.002875 0.017516 -0.000983 1.17536 4.91311 7.48066 -0.059157 -0.018263 0.017637 3.36526 5.43223 8.51515 0.008373 0.003650 -0.002244 3.90819 6.73035 3.38602 0.022087 -0.033468 -0.012562 6.23426 7.04738 2.73517 0.032272 0.009893 0.000943 5.63537 6.88830 5.08766 -0.011150 0.006458 0.012950 3.50592 6.93721 6.15391 0.137851 0.061461 -0.019398 ----------------------------------------------------------------------------------- total drift: 0.012559 0.016951 -0.002161 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4235112064 eV energy without entropy= -90.4392977209 energy(sigma->0) = -90.42877338 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.216 2 1.232 2.979 0.005 4.216 3 1.234 2.978 0.004 4.217 4 1.246 2.947 0.011 4.203 5 0.671 0.957 0.307 1.936 6 0.671 0.958 0.308 1.937 7 0.674 0.963 0.302 1.939 8 0.686 0.978 0.206 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 148.255 User time (sec): 146.915 System time (sec): 1.340 Elapsed time (sec): 148.360 Maximum memory used (kb): 887444. Average memory used (kb): N/A Minor page faults: 149602 Major page faults: 0 Voluntary context switches: 2462