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 01:08:33 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 0.236 0.485- 5 1.64 6 1.64 2 0.526 0.480 0.386- 6 1.63 8 1.65 3 0.326 0.365 0.675- 7 1.64 5 1.64 4 0.319 0.613 0.588- 18 0.98 7 1.65 5 0.329 0.236 0.574- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.587 0.336 0.434- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.270 0.515 0.712- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.535 0.645 0.383- 15 1.49 17 1.49 16 1.49 2 1.65 9 0.329 0.113 0.657- 5 1.49 10 0.213 0.239 0.481- 5 1.49 11 0.653 0.271 0.319- 6 1.48 12 0.683 0.356 0.547- 6 1.49 13 0.121 0.515 0.723- 7 1.50 14 0.335 0.557 0.840- 7 1.49 15 0.400 0.704 0.359- 8 1.49 16 0.622 0.685 0.269- 8 1.49 17 0.593 0.697 0.510- 8 1.49 18 0.300 0.709 0.590- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.466931290 0.236320610 0.484591400 0.526478400 0.479894280 0.385930570 0.325553150 0.365275910 0.675239910 0.318604590 0.612696680 0.587783880 0.329302250 0.236106330 0.573873850 0.587475910 0.336291840 0.434486410 0.270456120 0.515163570 0.711923730 0.535091590 0.644918480 0.382725750 0.329389160 0.112961960 0.657250930 0.212542150 0.239026770 0.481145110 0.653464410 0.271317670 0.318748680 0.682990140 0.355579990 0.547221150 0.121317680 0.514535550 0.722927800 0.334807130 0.557243090 0.839671890 0.400487560 0.704452530 0.359457310 0.622365540 0.685244050 0.268676780 0.593180880 0.696770260 0.509842370 0.299648180 0.708718400 0.589560450 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) 0.46693129 0.23632061 0.48459140 0.52647840 0.47989428 0.38593057 0.32555315 0.36527591 0.67523991 0.31860459 0.61269668 0.58778388 0.32930225 0.23610633 0.57387385 0.58747591 0.33629184 0.43448641 0.27045612 0.51516357 0.71192373 0.53509159 0.64491848 0.38272575 0.32938916 0.11296196 0.65725093 0.21254215 0.23902677 0.48114511 0.65346441 0.27131767 0.31874868 0.68299014 0.35557999 0.54722115 0.12131768 0.51453555 0.72292780 0.33480713 0.55724309 0.83967189 0.40048756 0.70445253 0.35945731 0.62236554 0.68524405 0.26867678 0.59318088 0.69677026 0.50984237 0.29964818 0.70871840 0.58956045 position of ions in cartesian coordinates (Angst): 4.66931290 2.36320610 4.84591400 5.26478400 4.79894280 3.85930570 3.25553150 3.65275910 6.75239910 3.18604590 6.12696680 5.87783880 3.29302250 2.36106330 5.73873850 5.87475910 3.36291840 4.34486410 2.70456120 5.15163570 7.11923730 5.35091590 6.44918480 3.82725750 3.29389160 1.12961960 6.57250930 2.12542150 2.39026770 4.81145110 6.53464410 2.71317670 3.18748680 6.82990140 3.55579990 5.47221150 1.21317680 5.14535550 7.22927800 3.34807130 5.57243090 8.39671890 4.00487560 7.04452530 3.59457310 6.22365540 6.85244050 2.68676780 5.93180880 6.96770260 5.09842370 2.99648180 7.08718400 5.89560450 -------------------------------------------------------------------------------------------------------- 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 1339 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 : 632 total energy-change (2. order) : 0.3669395E+03 (-0.1431868E+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 = 965.47951921 -Hartree energ DENC = -2759.63508872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96049366 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00264884 eigenvalues EBANDS = -271.58762948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.93946381 eV energy without entropy = 366.94211265 energy(sigma->0) = 366.94034676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3638734E+03 (-0.3505412E+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 = 965.47951921 -Hartree energ DENC = -2759.63508872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96049366 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144959 eigenvalues EBANDS = -635.46508255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.06610918 eV energy without entropy = 3.06465959 energy(sigma->0) = 3.06562598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9865919E+02 (-0.9834024E+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 = 965.47951921 -Hartree energ DENC = -2759.63508872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96049366 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02478756 eigenvalues EBANDS = -734.14760698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59307728 eV energy without entropy = -95.61786484 energy(sigma->0) = -95.60133980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4554105E+01 (-0.4544263E+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 = 965.47951921 -Hartree energ DENC = -2759.63508872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96049366 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02986522 eigenvalues EBANDS = -738.70678919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14718183 eV energy without entropy = -100.17704706 energy(sigma->0) = -100.15713691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8904138E-01 (-0.8900477E-01) number of electron 49.9999880 magnetization augmentation part 2.6703929 magnetization Broyden mixing: rms(total) = 0.22223E+01 rms(broyden)= 0.22212E+01 rms(prec ) = 0.27327E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2759.63508872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96049366 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02951019 eigenvalues EBANDS = -738.79547555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23622322 eV energy without entropy = -100.26573341 energy(sigma->0) = -100.24605995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8573403E+01 (-0.3061575E+01) number of electron 49.9999902 magnetization augmentation part 2.1111780 magnetization Broyden mixing: rms(total) = 0.11628E+01 rms(broyden)= 0.11624E+01 rms(prec ) = 0.12996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 1.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2862.70178103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65333129 PAW double counting = 3106.53832518 -3044.95139761 entropy T*S EENTRO = 0.02600922 eigenvalues EBANDS = -632.34197767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66282020 eV energy without entropy = -91.68882943 energy(sigma->0) = -91.67148994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8469151E+00 (-0.1815728E+00) number of electron 49.9999905 magnetization augmentation part 2.0246886 magnetization Broyden mixing: rms(total) = 0.48264E+00 rms(broyden)= 0.48257E+00 rms(prec ) = 0.59238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 1.1373 1.4043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2889.62358667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75943221 PAW double counting = 4731.40486581 -4669.93661753 entropy T*S EENTRO = 0.02601998 eigenvalues EBANDS = -606.56068926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81590506 eV energy without entropy = -90.84192504 energy(sigma->0) = -90.82457839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4028257E+00 (-0.5699619E-01) number of electron 49.9999904 magnetization augmentation part 2.0473748 magnetization Broyden mixing: rms(total) = 0.16649E+00 rms(broyden)= 0.16647E+00 rms(prec ) = 0.23271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 2.1819 1.0983 1.0983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2905.21832726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01471244 PAW double counting = 5453.94797423 -5392.48556835 entropy T*S EENTRO = 0.02588590 eigenvalues EBANDS = -591.81242674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41307939 eV energy without entropy = -90.43896529 energy(sigma->0) = -90.42170802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9422923E-01 (-0.1317420E-01) number of electron 49.9999904 magnetization augmentation part 2.0513490 magnetization Broyden mixing: rms(total) = 0.45828E-01 rms(broyden)= 0.45800E-01 rms(prec ) = 0.93794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 2.2955 1.1613 1.1613 1.0229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2921.07820638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00876622 PAW double counting = 5752.57808804 -5691.16914198 entropy T*S EENTRO = 0.02492995 eigenvalues EBANDS = -576.79795642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31885016 eV energy without entropy = -90.34378011 energy(sigma->0) = -90.32716014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8441480E-02 (-0.3683622E-02) number of electron 49.9999905 magnetization augmentation part 2.0430833 magnetization Broyden mixing: rms(total) = 0.33161E-01 rms(broyden)= 0.33146E-01 rms(prec ) = 0.64865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 2.1486 1.8908 0.8804 1.0922 1.0922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2927.87144788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29971942 PAW double counting = 5782.48563364 -5721.08952345 entropy T*S EENTRO = 0.02541298 eigenvalues EBANDS = -570.27487380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31040868 eV energy without entropy = -90.33582166 energy(sigma->0) = -90.31887967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.2607474E-02 (-0.7368132E-03) number of electron 49.9999904 magnetization augmentation part 2.0442264 magnetization Broyden mixing: rms(total) = 0.15190E-01 rms(broyden)= 0.15175E-01 rms(prec ) = 0.40370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 2.5241 2.3957 1.0797 1.0797 0.9014 0.9014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2931.04457061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34484227 PAW double counting = 5747.73063938 -5686.30636570 entropy T*S EENTRO = 0.02605437 eigenvalues EBANDS = -567.17828627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31301615 eV energy without entropy = -90.33907052 energy(sigma->0) = -90.32170094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1809067E-02 (-0.2902067E-03) number of electron 49.9999904 magnetization augmentation part 2.0441895 magnetization Broyden mixing: rms(total) = 0.10910E-01 rms(broyden)= 0.10907E-01 rms(prec ) = 0.25390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 2.7912 2.6275 1.1792 1.1792 1.0432 0.9613 0.9613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2934.30581952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43701626 PAW double counting = 5741.06966573 -5679.63397008 entropy T*S EENTRO = 0.02587668 eigenvalues EBANDS = -564.02226469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31482522 eV energy without entropy = -90.34070190 energy(sigma->0) = -90.32345078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.4569761E-02 (-0.2798465E-03) number of electron 49.9999904 magnetization augmentation part 2.0453498 magnetization Broyden mixing: rms(total) = 0.83869E-02 rms(broyden)= 0.83816E-02 rms(prec ) = 0.15501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6691 3.5393 2.4779 2.3137 1.1300 1.1300 0.9348 0.9137 0.9137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2936.08092610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44416561 PAW double counting = 5724.65984885 -5663.21142394 entropy T*S EENTRO = 0.02580580 eigenvalues EBANDS = -562.27153561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31939498 eV energy without entropy = -90.34520078 energy(sigma->0) = -90.32799691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.4287413E-02 (-0.1150671E-03) number of electron 49.9999904 magnetization augmentation part 2.0432615 magnetization Broyden mixing: rms(total) = 0.40714E-02 rms(broyden)= 0.40686E-02 rms(prec ) = 0.77702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7344 4.6337 2.5909 2.2768 1.1048 1.1048 1.0978 0.9255 0.9374 0.9374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2937.53467710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48108535 PAW double counting = 5732.15384664 -5670.70886051 entropy T*S EENTRO = 0.02584426 eigenvalues EBANDS = -560.85559145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32368239 eV energy without entropy = -90.34952665 energy(sigma->0) = -90.33229715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1887623E-02 (-0.2397572E-04) number of electron 49.9999904 magnetization augmentation part 2.0437181 magnetization Broyden mixing: rms(total) = 0.23970E-02 rms(broyden)= 0.23962E-02 rms(prec ) = 0.49165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7775 5.2666 2.6562 2.3528 1.2465 1.2465 0.9372 1.0914 1.0914 0.9431 0.9431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2937.64670570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46957528 PAW double counting = 5726.73829227 -5665.29108887 entropy T*S EENTRO = 0.02585331 eigenvalues EBANDS = -560.73616672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32557002 eV energy without entropy = -90.35142333 energy(sigma->0) = -90.33418779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1885093E-02 (-0.1801431E-04) number of electron 49.9999904 magnetization augmentation part 2.0441375 magnetization Broyden mixing: rms(total) = 0.13343E-02 rms(broyden)= 0.13337E-02 rms(prec ) = 0.26773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8927 6.1219 2.8537 2.3026 2.2387 0.9535 0.9535 0.9271 1.1510 1.1510 1.0834 1.0834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2937.70509696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46301909 PAW double counting = 5726.02918468 -5664.58204465 entropy T*S EENTRO = 0.02584447 eigenvalues EBANDS = -560.67303215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32745511 eV energy without entropy = -90.35329958 energy(sigma->0) = -90.33606993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.9682484E-03 (-0.8346408E-05) number of electron 49.9999904 magnetization augmentation part 2.0441042 magnetization Broyden mixing: rms(total) = 0.72549E-03 rms(broyden)= 0.72538E-03 rms(prec ) = 0.12368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0147 7.0274 3.6271 2.4950 2.3941 1.2832 1.2832 0.9461 0.9461 1.1167 1.1167 0.9203 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2937.71265212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45922526 PAW double counting = 5726.66039681 -5665.21349819 entropy T*S EENTRO = 0.02585885 eigenvalues EBANDS = -560.66242437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32842336 eV energy without entropy = -90.35428221 energy(sigma->0) = -90.33704298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2871158E-03 (-0.3483459E-05) number of electron 49.9999904 magnetization augmentation part 2.0440176 magnetization Broyden mixing: rms(total) = 0.52801E-03 rms(broyden)= 0.52761E-03 rms(prec ) = 0.77696E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9427 7.0959 3.7250 2.4916 2.2619 1.3628 1.1942 1.1942 0.9438 0.9438 1.1102 1.1102 0.9104 0.9104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2937.71060905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45879000 PAW double counting = 5727.72318992 -5666.27611741 entropy T*S EENTRO = 0.02585287 eigenvalues EBANDS = -560.66448721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32871047 eV energy without entropy = -90.35456334 energy(sigma->0) = -90.33732810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.5930439E-04 (-0.3804285E-06) number of electron 49.9999904 magnetization augmentation part 2.0440324 magnetization Broyden mixing: rms(total) = 0.29790E-03 rms(broyden)= 0.29778E-03 rms(prec ) = 0.48782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0314 7.5467 4.2672 2.5970 2.3355 1.8001 1.4930 0.9454 0.9454 1.1536 1.1536 1.1496 1.1496 0.9294 0.9737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2937.70586196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45906130 PAW double counting = 5727.78178552 -5666.33471300 entropy T*S EENTRO = 0.02584618 eigenvalues EBANDS = -560.66955822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32876978 eV energy without entropy = -90.35461596 energy(sigma->0) = -90.33738517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 451 total energy-change (2. order) :-0.9082535E-04 (-0.1570339E-05) number of electron 49.9999904 magnetization augmentation part 2.0440454 magnetization Broyden mixing: rms(total) = 0.43504E-03 rms(broyden)= 0.43482E-03 rms(prec ) = 0.56999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0080 7.6775 4.5780 2.7006 2.3960 2.2283 1.3669 1.0853 1.0853 1.0114 1.0114 0.9069 0.9431 0.9431 1.0931 1.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2937.69922684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45914415 PAW double counting = 5727.66597455 -5666.21879961 entropy T*S EENTRO = 0.02584842 eigenvalues EBANDS = -560.67647169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32886060 eV energy without entropy = -90.35470903 energy(sigma->0) = -90.33747675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1195963E-04 (-0.2382313E-06) number of electron 49.9999904 magnetization augmentation part 2.0440193 magnetization Broyden mixing: rms(total) = 0.22144E-03 rms(broyden)= 0.22135E-03 rms(prec ) = 0.29137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9807 7.7124 4.6744 2.7765 2.4259 2.2630 1.2573 1.2573 1.1865 1.1865 0.9472 0.9472 1.1053 1.1053 0.9702 0.9383 0.9383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2937.70266407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45938497 PAW double counting = 5727.82726199 -5666.38015293 entropy T*S EENTRO = 0.02585266 eigenvalues EBANDS = -560.67322560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32887256 eV energy without entropy = -90.35472522 energy(sigma->0) = -90.33749012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.7256807E-05 (-0.4323015E-06) number of electron 49.9999904 magnetization augmentation part 2.0440193 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 965.47951921 -Hartree energ DENC = -2937.70659296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45955668 PAW double counting = 5727.85593525 -5666.40894160 entropy T*S EENTRO = 0.02585243 eigenvalues EBANDS = -560.66936003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32887982 eV energy without entropy = -90.35473225 energy(sigma->0) = -90.33749730 -------------------------------------------------------------------------------------------------------- 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 -79.6519 2 -79.5392 3 -79.7015 4 -79.6778 5 -93.1436 6 -93.0182 7 -93.0033 8 -92.5738 9 -39.7231 10 -39.6888 11 -39.5811 12 -39.5908 13 -39.4934 14 -39.4934 15 -39.5099 16 -39.4164 17 -39.5571 18 -43.9755 E-fermi : -5.7038 XC(G=0): -2.6404 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2633 2.00000 2 -23.9666 2.00000 3 -23.6103 2.00000 4 -23.2978 2.00000 5 -14.0479 2.00000 6 -13.3635 2.00000 7 -12.5148 2.00000 8 -11.4641 2.00000 9 -10.4387 2.00000 10 -9.9829 2.00000 11 -9.4153 2.00000 12 -9.3055 2.00000 13 -8.8791 2.00000 14 -8.7007 2.00000 15 -8.3612 2.00000 16 -8.1431 2.00000 17 -7.8261 2.00000 18 -7.2967 2.00000 19 -7.2334 2.00000 20 -7.0624 2.00000 21 -6.7894 2.00000 22 -6.2812 2.00035 23 -6.2588 2.00062 24 -5.9738 2.06686 25 -5.8447 1.92282 26 -0.0304 0.00000 27 0.2148 0.00000 28 0.4345 0.00000 29 0.6402 0.00000 30 0.8752 0.00000 31 1.2394 0.00000 32 1.3767 0.00000 33 1.4573 0.00000 34 1.6084 0.00000 35 1.7218 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2637 2.00000 2 -23.9672 2.00000 3 -23.6107 2.00000 4 -23.2984 2.00000 5 -14.0481 2.00000 6 -13.3638 2.00000 7 -12.5152 2.00000 8 -11.4648 2.00000 9 -10.4376 2.00000 10 -9.9839 2.00000 11 -9.4173 2.00000 12 -9.3058 2.00000 13 -8.8785 2.00000 14 -8.7007 2.00000 15 -8.3617 2.00000 16 -8.1437 2.00000 17 -7.8268 2.00000 18 -7.2974 2.00000 19 -7.2347 2.00000 20 -7.0648 2.00000 21 -6.7904 2.00000 22 -6.2812 2.00035 23 -6.2593 2.00061 24 -5.9697 2.06798 25 -5.8512 1.94411 26 0.1031 0.00000 27 0.2465 0.00000 28 0.4476 0.00000 29 0.6434 0.00000 30 0.7833 0.00000 31 0.9887 0.00000 32 1.3537 0.00000 33 1.3816 0.00000 34 1.6536 0.00000 35 1.8057 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 ----------------------------------------------------------------------------------------------- -.456E+02 0.192E+03 0.604E+02 0.493E+02 -.211E+03 -.682E+02 -.367E+01 0.191E+02 0.778E+01 0.427E-03 -.203E-03 -.945E-04 -.366E+02 -.400E+02 0.135E+03 0.227E+02 0.365E+02 -.144E+03 0.139E+02 0.356E+01 0.923E+01 -.480E-03 -.198E-04 -.464E-03 0.374E+02 0.679E+02 -.160E+03 -.268E+02 -.725E+02 0.173E+03 -.106E+02 0.446E+01 -.129E+02 0.433E-03 -.221E-03 0.318E-03 0.463E+02 -.134E+03 0.290E+02 -.296E+02 0.115E+03 -.539E+02 -.167E+02 0.203E+02 0.249E+02 0.640E-03 -.740E-04 -.620E-03 0.113E+03 0.141E+03 -.774E+01 -.115E+03 -.144E+03 0.730E+01 0.238E+01 0.228E+01 0.473E+00 -.721E-03 0.354E-03 0.925E-03 -.167E+03 0.607E+02 0.351E+02 0.171E+03 -.612E+02 -.352E+02 -.376E+01 0.470E+00 0.134E+00 0.458E-03 0.146E-02 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3.29302 2.36106 5.73874 -0.007106 0.057233 0.032870 5.87476 3.36292 4.34486 0.018758 0.004402 -0.033690 2.70456 5.15164 7.11924 -0.089384 -0.019781 0.207811 5.35092 6.44918 3.82726 -0.069276 -0.046114 -0.045901 3.29389 1.12962 6.57251 -0.000032 -0.015519 -0.007349 2.12542 2.39027 4.81145 -0.008855 0.017119 0.031218 6.53464 2.71318 3.18749 0.018756 -0.072649 -0.049160 6.82990 3.55580 5.47221 0.015588 0.059394 0.025616 1.21318 5.14536 7.22928 0.073448 -0.030666 0.015746 3.34807 5.57243 8.39672 -0.058524 -0.049905 -0.004811 4.00488 7.04453 3.59457 0.055484 -0.038976 -0.059367 6.22366 6.85244 2.68677 0.090742 -0.009465 -0.017316 5.93181 6.96770 5.09842 0.033471 0.028798 0.010063 2.99648 7.08718 5.89560 0.037772 -0.476415 0.043306 ----------------------------------------------------------------------------------- total drift: 0.022681 -0.019558 0.018971 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3288798211 eV energy without entropy= -90.3547322461 energy(sigma->0) = -90.33749730 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.972 0.005 4.215 2 1.233 2.976 0.005 4.214 3 1.234 2.980 0.005 4.218 4 1.244 2.951 0.010 4.204 5 0.671 0.957 0.308 1.935 6 0.671 0.961 0.311 1.943 7 0.673 0.962 0.303 1.938 8 0.686 0.972 0.203 1.861 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 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): 158.046 User time (sec): 157.234 System time (sec): 0.812 Elapsed time (sec): 158.384 Maximum memory used (kb): 886076. Average memory used (kb): N/A Minor page faults: 156605 Major page faults: 0 Voluntary context switches: 5090