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 03:09:16 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 0.465 0.244 0.487- 5 1.64 6 1.64 2 0.530 0.495 0.412- 6 1.63 8 1.65 3 0.309 0.352 0.680- 7 1.64 5 1.65 4 0.319 0.597 0.573- 18 0.96 7 1.65 5 0.327 0.228 0.573- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.586 0.345 0.441- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.267 0.509 0.704- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.544 0.659 0.402- 16 1.48 15 1.48 17 1.49 2 1.65 9 0.334 0.103 0.654- 5 1.49 10 0.212 0.225 0.478- 5 1.49 11 0.646 0.283 0.320- 6 1.49 12 0.690 0.352 0.550- 6 1.50 13 0.119 0.525 0.717- 7 1.49 14 0.342 0.556 0.824- 7 1.49 15 0.416 0.734 0.405- 8 1.48 16 0.600 0.688 0.268- 8 1.48 17 0.636 0.708 0.509- 8 1.49 18 0.268 0.669 0.535- 4 0.96 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) 0.464581000 0.244410480 0.486598090 0.530208050 0.495298610 0.411555910 0.309004820 0.352433900 0.680332230 0.319316300 0.596503250 0.573263770 0.326969850 0.228017880 0.573388530 0.586339360 0.344919870 0.441358500 0.266977960 0.509212030 0.703750690 0.544037020 0.659151360 0.401755350 0.333505510 0.103382140 0.654083980 0.212018230 0.224761580 0.478284200 0.645947990 0.283497730 0.319561390 0.689514620 0.352175070 0.549613020 0.118983340 0.524662230 0.716937440 0.341837570 0.555630970 0.823640220 0.416072270 0.733628110 0.405096070 0.600402980 0.688328620 0.268110240 0.635902820 0.707845200 0.508735170 0.268466370 0.668658880 0.534993240 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) 0.46458100 0.24441048 0.48659809 0.53020805 0.49529861 0.41155591 0.30900482 0.35243390 0.68033223 0.31931630 0.59650325 0.57326377 0.32696985 0.22801788 0.57338853 0.58633936 0.34491987 0.44135850 0.26697796 0.50921203 0.70375069 0.54403702 0.65915136 0.40175535 0.33350551 0.10338214 0.65408398 0.21201823 0.22476158 0.47828420 0.64594799 0.28349773 0.31956139 0.68951462 0.35217507 0.54961302 0.11898334 0.52466223 0.71693744 0.34183757 0.55563097 0.82364022 0.41607227 0.73362811 0.40509607 0.60040298 0.68832862 0.26811024 0.63590282 0.70784520 0.50873517 0.26846637 0.66865888 0.53499324 position of ions in cartesian coordinates (Angst): 4.64581000 2.44410480 4.86598090 5.30208050 4.95298610 4.11555910 3.09004820 3.52433900 6.80332230 3.19316300 5.96503250 5.73263770 3.26969850 2.28017880 5.73388530 5.86339360 3.44919870 4.41358500 2.66977960 5.09212030 7.03750690 5.44037020 6.59151360 4.01755350 3.33505510 1.03382140 6.54083980 2.12018230 2.24761580 4.78284200 6.45947990 2.83497730 3.19561390 6.89514620 3.52175070 5.49613020 1.18983340 5.24662230 7.16937440 3.41837570 5.55630970 8.23640220 4.16072270 7.33628110 4.05096070 6.00402980 6.88328620 2.68110240 6.35902820 7.07845200 5.08735170 2.68466370 6.68658880 5.34993240 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1348 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3651932E+03 (-0.1435579E+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 = 999.58549140 -Hartree energ DENC = -2792.46449133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06708843 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01718561 eigenvalues EBANDS = -274.70250610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.19321478 eV energy without entropy = 365.21040039 energy(sigma->0) = 365.19894332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3629215E+03 (-0.3491047E+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 = 999.58549140 -Hartree energ DENC = -2792.46449133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06708843 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00171345 eigenvalues EBANDS = -637.64290379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.27171615 eV energy without entropy = 2.27000270 energy(sigma->0) = 2.27114500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9791779E+02 (-0.9760423E+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 = 999.58549140 -Hartree energ DENC = -2792.46449133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06708843 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02274554 eigenvalues EBANDS = -735.58172926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.64607723 eV energy without entropy = -95.66882276 energy(sigma->0) = -95.65365907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4440565E+01 (-0.4428082E+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 = 999.58549140 -Hartree energ DENC = -2792.46449133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06708843 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02731898 eigenvalues EBANDS = -740.02686771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.08664224 eV energy without entropy = -100.11396122 energy(sigma->0) = -100.09574857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8510177E-01 (-0.8506607E-01) number of electron 50.0000012 magnetization augmentation part 2.6805043 magnetization Broyden mixing: rms(total) = 0.22285E+01 rms(broyden)= 0.22274E+01 rms(prec ) = 0.27402E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2792.46449133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06708843 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02686113 eigenvalues EBANDS = -740.11151163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17174401 eV energy without entropy = -100.19860514 energy(sigma->0) = -100.18069772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8641173E+01 (-0.3054779E+01) number of electron 50.0000009 magnetization augmentation part 2.1210159 magnetization Broyden mixing: rms(total) = 0.11625E+01 rms(broyden)= 0.11621E+01 rms(prec ) = 0.12994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1772 1.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2896.04522018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.77316132 PAW double counting = 3109.79950645 -3048.22531731 entropy T*S EENTRO = 0.02798184 eigenvalues EBANDS = -633.08132557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.53057085 eV energy without entropy = -91.55855270 energy(sigma->0) = -91.53989813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8542337E+00 (-0.1809788E+00) number of electron 50.0000008 magnetization augmentation part 2.0337210 magnetization Broyden mixing: rms(total) = 0.48222E+00 rms(broyden)= 0.48215E+00 rms(prec ) = 0.59145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 1.1362 1.4113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2923.36502505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.89380504 PAW double counting = 4736.52896769 -4675.08081106 entropy T*S EENTRO = 0.02691227 eigenvalues EBANDS = -606.90082863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67633714 eV energy without entropy = -90.70324941 energy(sigma->0) = -90.68530790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4025728E+00 (-0.5622252E-01) number of electron 50.0000008 magnetization augmentation part 2.0557434 magnetization Broyden mixing: rms(total) = 0.16320E+00 rms(broyden)= 0.16319E+00 rms(prec ) = 0.22887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.1793 1.1060 1.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2939.26462401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.15794931 PAW double counting = 5466.87289832 -5405.43368275 entropy T*S EENTRO = 0.02756605 eigenvalues EBANDS = -591.85451385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27376434 eV energy without entropy = -90.30133039 energy(sigma->0) = -90.28295302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9453839E-01 (-0.1319916E-01) number of electron 50.0000009 magnetization augmentation part 2.0594028 magnetization Broyden mixing: rms(total) = 0.43554E-01 rms(broyden)= 0.43530E-01 rms(prec ) = 0.91206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 2.3715 1.1166 1.1166 1.3921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2955.58162783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16354888 PAW double counting = 5756.38710620 -5695.00133274 entropy T*S EENTRO = 0.02758988 eigenvalues EBANDS = -576.39515292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17922595 eV energy without entropy = -90.20681583 energy(sigma->0) = -90.18842258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9057707E-02 (-0.4669763E-02) number of electron 50.0000008 magnetization augmentation part 2.0487198 magnetization Broyden mixing: rms(total) = 0.33364E-01 rms(broyden)= 0.33350E-01 rms(prec ) = 0.59271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5893 2.3305 2.3305 0.9540 1.1657 1.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2964.60582942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53621544 PAW double counting = 5795.60581525 -5734.23463447 entropy T*S EENTRO = 0.02734078 eigenvalues EBANDS = -567.71971842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17016824 eV energy without entropy = -90.19750902 energy(sigma->0) = -90.17928183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.5244875E-02 (-0.1098875E-02) number of electron 50.0000009 magnetization augmentation part 2.0549342 magnetization Broyden mixing: rms(total) = 0.15758E-01 rms(broyden)= 0.15742E-01 rms(prec ) = 0.35123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5250 2.5857 2.3113 0.9993 0.9993 1.1272 1.1272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2966.27246661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47346067 PAW double counting = 5726.11583772 -5664.69916053 entropy T*S EENTRO = 0.02696621 eigenvalues EBANDS = -566.04069318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17541312 eV energy without entropy = -90.20237933 energy(sigma->0) = -90.18440185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1202980E-02 (-0.2869973E-03) number of electron 50.0000009 magnetization augmentation part 2.0537359 magnetization Broyden mixing: rms(total) = 0.10691E-01 rms(broyden)= 0.10683E-01 rms(prec ) = 0.23856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5049 2.7516 2.5208 0.9421 1.1395 1.1395 1.0202 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2968.81122021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56977313 PAW double counting = 5741.04286584 -5679.62761133 entropy T*S EENTRO = 0.02741497 eigenvalues EBANDS = -563.59848109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17661610 eV energy without entropy = -90.20403107 energy(sigma->0) = -90.18575442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3304966E-02 (-0.1325904E-03) number of electron 50.0000008 magnetization augmentation part 2.0529431 magnetization Broyden mixing: rms(total) = 0.74080E-02 rms(broyden)= 0.74063E-02 rms(prec ) = 0.15983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6646 3.5189 2.3775 2.3775 1.1320 1.1320 0.9531 0.9128 0.9128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2970.12011267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58060910 PAW double counting = 5730.30278455 -5668.87958989 entropy T*S EENTRO = 0.02731018 eigenvalues EBANDS = -562.31156493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17992106 eV energy without entropy = -90.20723124 energy(sigma->0) = -90.18902446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.4378460E-02 (-0.1087260E-03) number of electron 50.0000008 magnetization augmentation part 2.0522205 magnetization Broyden mixing: rms(total) = 0.35567E-02 rms(broyden)= 0.35556E-02 rms(prec ) = 0.75882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7224 4.5189 2.4597 2.4597 1.1713 1.1713 0.9270 0.9270 1.0169 0.8503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2971.77850581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61229906 PAW double counting = 5734.24957385 -5672.82299884 entropy T*S EENTRO = 0.02730792 eigenvalues EBANDS = -560.69261830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18429952 eV energy without entropy = -90.21160744 energy(sigma->0) = -90.19340216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2239092E-02 (-0.2223085E-04) number of electron 50.0000008 magnetization augmentation part 2.0518077 magnetization Broyden mixing: rms(total) = 0.28592E-02 rms(broyden)= 0.28579E-02 rms(prec ) = 0.52983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8197 5.3974 2.6078 2.4723 1.6286 1.1323 1.1323 1.0565 0.9595 0.9052 0.9052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2972.11188956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61220158 PAW double counting = 5732.22430873 -5670.79936694 entropy T*S EENTRO = 0.02736395 eigenvalues EBANDS = -560.35979896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18653861 eV energy without entropy = -90.21390256 energy(sigma->0) = -90.19565993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.2010289E-02 (-0.3440415E-04) number of electron 50.0000008 magnetization augmentation part 2.0525875 magnetization Broyden mixing: rms(total) = 0.21636E-02 rms(broyden)= 0.21620E-02 rms(prec ) = 0.33754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8102 5.9851 2.8096 2.2337 1.8312 1.1165 1.1165 0.9504 1.0192 1.0192 0.9153 0.9153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2972.05458133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59812523 PAW double counting = 5729.29554408 -5667.86965357 entropy T*S EENTRO = 0.02731164 eigenvalues EBANDS = -560.40593755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18854890 eV energy without entropy = -90.21586054 energy(sigma->0) = -90.19765278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4599020E-03 (-0.4790463E-05) number of electron 50.0000008 magnetization augmentation part 2.0524538 magnetization Broyden mixing: rms(total) = 0.12754E-02 rms(broyden)= 0.12751E-02 rms(prec ) = 0.21217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8754 6.4608 2.9772 2.3551 2.3551 1.1525 1.1525 1.1960 1.1960 0.9924 0.9018 0.8824 0.8824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2972.05515927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59663449 PAW double counting = 5729.87288382 -5668.44735126 entropy T*S EENTRO = 0.02730564 eigenvalues EBANDS = -560.40396481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18900880 eV energy without entropy = -90.21631444 energy(sigma->0) = -90.19811068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.6038904E-03 (-0.1187917E-04) number of electron 50.0000008 magnetization augmentation part 2.0524679 magnetization Broyden mixing: rms(total) = 0.11018E-02 rms(broyden)= 0.11007E-02 rms(prec ) = 0.15330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8956 6.8576 3.6008 2.5804 2.1037 1.1269 1.1269 1.3694 1.1204 1.1204 0.8971 0.8971 0.9210 0.9210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2972.04039128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59447666 PAW double counting = 5731.09074504 -5669.66502532 entropy T*S EENTRO = 0.02731738 eigenvalues EBANDS = -560.41737777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18961269 eV energy without entropy = -90.21693007 energy(sigma->0) = -90.19871849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.8798871E-04 (-0.1076526E-05) number of electron 50.0000008 magnetization augmentation part 2.0523719 magnetization Broyden mixing: rms(total) = 0.49924E-03 rms(broyden)= 0.49913E-03 rms(prec ) = 0.73911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9434 7.2138 3.9615 2.5813 2.2891 1.8296 1.1972 1.1972 1.1459 1.1459 0.8967 0.8967 0.9878 0.9324 0.9324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2972.08784298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59727715 PAW double counting = 5732.37028199 -5670.94510963 entropy T*S EENTRO = 0.02732089 eigenvalues EBANDS = -560.37227070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18970068 eV energy without entropy = -90.21702158 energy(sigma->0) = -90.19880765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.1279253E-03 (-0.3484678E-05) number of electron 50.0000008 magnetization augmentation part 2.0522432 magnetization Broyden mixing: rms(total) = 0.68052E-03 rms(broyden)= 0.67975E-03 rms(prec ) = 0.89061E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9457 7.4581 4.4521 2.6175 2.5122 1.8774 1.0917 1.0917 1.2993 1.1032 1.1032 0.9005 0.9005 0.8992 0.9390 0.9390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2972.08093891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59721692 PAW double counting = 5732.05981432 -5670.63461711 entropy T*S EENTRO = 0.02732072 eigenvalues EBANDS = -560.37926716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18982861 eV energy without entropy = -90.21714933 energy(sigma->0) = -90.19893552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2926004E-04 (-0.4315438E-06) number of electron 50.0000008 magnetization augmentation part 2.0522810 magnetization Broyden mixing: rms(total) = 0.24038E-03 rms(broyden)= 0.24026E-03 rms(prec ) = 0.31752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 7.6111 4.5704 2.6657 2.3987 2.0562 1.1459 1.1459 1.3209 1.0880 1.0880 0.8898 0.8898 1.0113 1.0113 0.9499 0.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2972.06675775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59650409 PAW double counting = 5731.94670304 -5670.52134511 entropy T*S EENTRO = 0.02732176 eigenvalues EBANDS = -560.39292649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18985787 eV energy without entropy = -90.21717962 energy(sigma->0) = -90.19896512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.1632820E-04 (-0.7999497E-06) number of electron 50.0000008 magnetization augmentation part 2.0523008 magnetization Broyden mixing: rms(total) = 0.33101E-03 rms(broyden)= 0.33067E-03 rms(prec ) = 0.42138E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9207 7.7703 4.7767 2.8114 2.6116 1.9367 1.0646 1.0646 1.3840 1.3840 1.1119 1.1119 0.8932 0.8932 1.0178 1.0178 0.9204 0.8814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2972.06722880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59657698 PAW double counting = 5731.89968063 -5670.47433331 entropy T*S EENTRO = 0.02732252 eigenvalues EBANDS = -560.39253482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18987420 eV energy without entropy = -90.21719672 energy(sigma->0) = -90.19898171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.8109962E-05 (-0.1395337E-06) number of electron 50.0000008 magnetization augmentation part 2.0523008 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.58549140 -Hartree energ DENC = -2972.06510605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59645312 PAW double counting = 5731.67862369 -5670.25324784 entropy T*S EENTRO = 0.02732015 eigenvalues EBANDS = -560.39456797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18988231 eV energy without entropy = -90.21720246 energy(sigma->0) = -90.19898902 -------------------------------------------------------------------------------------------------------- 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 -79.7143 2 -79.6002 3 -79.5646 4 -79.5772 5 -93.1053 6 -93.1030 7 -92.9158 8 -92.6269 9 -39.6806 10 -39.6229 11 -39.6297 12 -39.6074 13 -39.5033 14 -39.3711 15 -39.6924 16 -39.4348 17 -39.6267 18 -44.0741 E-fermi : -5.7211 XC(G=0): -2.6350 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2252 2.00000 2 -23.9643 2.00000 3 -23.6058 2.00000 4 -23.2877 2.00000 5 -14.0919 2.00000 6 -13.3599 2.00000 7 -12.6626 2.00000 8 -11.4916 2.00000 9 -10.4682 2.00000 10 -9.9013 2.00000 11 -9.3899 2.00000 12 -9.2378 2.00000 13 -8.8829 2.00000 14 -8.8275 2.00000 15 -8.3374 2.00000 16 -8.1147 2.00000 17 -7.8716 2.00000 18 -7.2775 2.00000 19 -7.1804 2.00000 20 -6.9230 2.00000 21 -6.7249 2.00000 22 -6.3793 2.00003 23 -6.1753 2.00606 24 -5.9406 2.06503 25 -5.8626 1.92500 26 -0.0329 0.00000 27 0.2213 0.00000 28 0.5175 0.00000 29 0.6260 0.00000 30 0.9426 0.00000 31 1.1998 0.00000 32 1.3781 0.00000 33 1.5362 0.00000 34 1.6011 0.00000 35 1.7504 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2258 2.00000 2 -23.9647 2.00000 3 -23.6064 2.00000 4 -23.2880 2.00000 5 -14.0921 2.00000 6 -13.3602 2.00000 7 -12.6631 2.00000 8 -11.4923 2.00000 9 -10.4672 2.00000 10 -9.9021 2.00000 11 -9.3927 2.00000 12 -9.2377 2.00000 13 -8.8827 2.00000 14 -8.8266 2.00000 15 -8.3380 2.00000 16 -8.1157 2.00000 17 -7.8723 2.00000 18 -7.2780 2.00000 19 -7.1811 2.00000 20 -6.9254 2.00000 21 -6.7253 2.00000 22 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-.241E+02 0.281E+02 0.787E+01 -.182E-02 0.128E-02 0.199E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64581 2.44410 4.86598 0.152313 0.038555 -0.023468 5.30208 4.95299 4.11556 0.011652 -0.160914 -0.138975 3.09005 3.52434 6.80332 -0.019546 -0.229453 -0.164962 3.19316 5.96503 5.73264 0.094400 -0.241062 0.258709 3.26970 2.28018 5.73389 -0.265445 0.266908 0.262519 5.86339 3.44920 4.41358 0.134408 -0.012786 0.042737 2.66978 5.09212 7.03751 -0.024419 0.177767 0.084508 5.44037 6.59151 4.01755 0.155532 -0.064498 -0.074829 3.33506 1.03382 6.54084 0.065622 -0.027268 -0.046062 2.12018 2.24762 4.78284 0.020607 0.003795 0.016502 6.45948 2.83498 3.19561 -0.039776 0.100893 -0.063667 6.89515 3.52175 5.49613 -0.103298 -0.003049 0.004581 1.18983 5.24662 7.16937 0.046064 -0.063518 0.059035 3.41838 5.55631 8.23640 -0.108608 -0.076955 0.043737 4.16072 7.33628 4.05096 -0.058644 0.025934 -0.054906 6.00403 6.88329 2.68110 0.263951 0.072939 -0.206362 6.35903 7.07845 5.08735 -0.048283 0.042954 0.026243 2.68466 6.68659 5.34993 -0.276530 0.149758 -0.025338 ----------------------------------------------------------------------------------- total drift: 0.001455 -0.004903 0.004046 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1898823071 eV energy without entropy= -90.2172024587 energy(sigma->0) = -90.19898902 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.977 0.005 4.218 2 1.231 2.981 0.004 4.217 3 1.235 2.974 0.005 4.214 4 1.243 2.964 0.010 4.216 5 0.671 0.955 0.306 1.932 6 0.668 0.956 0.311 1.936 7 0.673 0.961 0.301 1.935 8 0.686 0.977 0.207 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.154 0.001 0.000 0.154 16 0.153 0.001 0.000 0.154 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.76 1.15 26.07 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.652 User time (sec): 160.857 System time (sec): 0.796 Elapsed time (sec): 161.830 Maximum memory used (kb): 884448. Average memory used (kb): N/A Minor page faults: 152361 Major page faults: 0 Voluntary context switches: 2810