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 05:29:48 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 0.463 0.255 0.491- 6 1.64 5 1.64 2 0.529 0.487 0.369- 6 1.64 8 1.65 3 0.318 0.361 0.693- 5 1.64 7 1.64 4 0.266 0.613 0.602- 18 0.97 7 1.65 5 0.328 0.240 0.583- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.585 0.345 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.250 0.507 0.727- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.553 0.650 0.361- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.339 0.111 0.656- 5 1.48 10 0.209 0.242 0.493- 5 1.49 11 0.646 0.267 0.319- 6 1.48 12 0.684 0.374 0.538- 6 1.49 13 0.103 0.491 0.743- 7 1.48 14 0.317 0.555 0.851- 7 1.49 15 0.426 0.715 0.318- 8 1.49 16 0.662 0.681 0.264- 8 1.49 17 0.591 0.703 0.496- 8 1.50 18 0.340 0.676 0.598- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.463126790 0.255257900 0.490755180 0.529088890 0.487175100 0.369244410 0.317641650 0.360720200 0.693142090 0.266441470 0.613322550 0.602135520 0.328252960 0.239762240 0.582668050 0.585405860 0.345174950 0.429722050 0.250049470 0.506741990 0.727089780 0.553247110 0.649899480 0.361127810 0.338819360 0.111012500 0.655787720 0.209363580 0.241551920 0.493274450 0.645503370 0.266839880 0.318881470 0.683995330 0.374104090 0.537894920 0.103398370 0.490829060 0.742621640 0.316752500 0.555431460 0.850990130 0.426477780 0.714925750 0.317530710 0.661586440 0.681202890 0.263596330 0.590655810 0.702589930 0.496153550 0.340279390 0.675976070 0.598442300 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) 0.46312679 0.25525790 0.49075518 0.52908889 0.48717510 0.36924441 0.31764165 0.36072020 0.69314209 0.26644147 0.61332255 0.60213552 0.32825296 0.23976224 0.58266805 0.58540586 0.34517495 0.42972205 0.25004947 0.50674199 0.72708978 0.55324711 0.64989948 0.36112781 0.33881936 0.11101250 0.65578772 0.20936358 0.24155192 0.49327445 0.64550337 0.26683988 0.31888147 0.68399533 0.37410409 0.53789492 0.10339837 0.49082906 0.74262164 0.31675250 0.55543146 0.85099013 0.42647778 0.71492575 0.31753071 0.66158644 0.68120289 0.26359633 0.59065581 0.70258993 0.49615355 0.34027939 0.67597607 0.59844230 position of ions in cartesian coordinates (Angst): 4.63126790 2.55257900 4.90755180 5.29088890 4.87175100 3.69244410 3.17641650 3.60720200 6.93142090 2.66441470 6.13322550 6.02135520 3.28252960 2.39762240 5.82668050 5.85405860 3.45174950 4.29722050 2.50049470 5.06741990 7.27089780 5.53247110 6.49899480 3.61127810 3.38819360 1.11012500 6.55787720 2.09363580 2.41551920 4.93274450 6.45503370 2.66839880 3.18881470 6.83995330 3.74104090 5.37894920 1.03398370 4.90829060 7.42621640 3.16752500 5.55431460 8.50990130 4.26477780 7.14925750 3.17530710 6.61586440 6.81202890 2.63596330 5.90655810 7.02589930 4.96153550 3.40279390 6.75976070 5.98442300 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4069 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3670273E+03 (-0.1429789E+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 = 858.97110531 -Hartree energ DENC = -2653.08873991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84970383 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00374987 eigenvalues EBANDS = -271.43334111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.02729598 eV energy without entropy = 367.02354611 energy(sigma->0) = 367.02604603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3644339E+03 (-0.3525139E+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 = 858.97110531 -Hartree energ DENC = -2653.08873991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84970383 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00176342 eigenvalues EBANDS = -635.86524794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.59340271 eV energy without entropy = 2.59163929 energy(sigma->0) = 2.59281490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9825313E+02 (-0.9792239E+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 = 858.97110531 -Hartree energ DENC = -2653.08873991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84970383 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02045189 eigenvalues EBANDS = -734.13706528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65972616 eV energy without entropy = -95.68017805 energy(sigma->0) = -95.66654346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4589847E+01 (-0.4578871E+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 = 858.97110531 -Hartree energ DENC = -2653.08873991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84970383 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02750652 eigenvalues EBANDS = -738.73396642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24957267 eV energy without entropy = -100.27707919 energy(sigma->0) = -100.25874151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8985815E-01 (-0.8982082E-01) number of electron 50.0000014 magnetization augmentation part 2.6728399 magnetization Broyden mixing: rms(total) = 0.22254E+01 rms(broyden)= 0.22244E+01 rms(prec ) = 0.27367E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2653.08873991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84970383 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02712278 eigenvalues EBANDS = -738.82344082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33943081 eV energy without entropy = -100.36655359 energy(sigma->0) = -100.34847174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8659184E+01 (-0.3095433E+01) number of electron 50.0000012 magnetization augmentation part 2.1106768 magnetization Broyden mixing: rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01 rms(prec ) = 0.13058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 1.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2756.31862114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62715250 PAW double counting = 3109.27187159 -3047.69087029 entropy T*S EENTRO = 0.02361867 eigenvalues EBANDS = -632.19965495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68024712 eV energy without entropy = -91.70386579 energy(sigma->0) = -91.68812001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8208710E+00 (-0.1842171E+00) number of electron 50.0000011 magnetization augmentation part 2.0222130 magnetization Broyden mixing: rms(total) = 0.48439E+00 rms(broyden)= 0.48432E+00 rms(prec ) = 0.59078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 1.1450 1.3732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2782.72968237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73084229 PAW double counting = 4746.79686888 -4685.32966861 entropy T*S EENTRO = 0.02233915 eigenvalues EBANDS = -606.95633193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85937607 eV energy without entropy = -90.88171522 energy(sigma->0) = -90.86682245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3813602E+00 (-0.5544547E-01) number of electron 50.0000012 magnetization augmentation part 2.0459200 magnetization Broyden mixing: rms(total) = 0.16944E+00 rms(broyden)= 0.16942E+00 rms(prec ) = 0.23041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 2.2023 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2797.53165376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95787798 PAW double counting = 5455.59866678 -5394.13210261 entropy T*S EENTRO = 0.02158289 eigenvalues EBANDS = -592.99864368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47801588 eV energy without entropy = -90.49959878 energy(sigma->0) = -90.48521018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8644335E-01 (-0.1368036E-01) number of electron 50.0000012 magnetization augmentation part 2.0493793 magnetization Broyden mixing: rms(total) = 0.42987E-01 rms(broyden)= 0.42964E-01 rms(prec ) = 0.85418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 2.3914 1.1072 1.1072 1.5208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2813.59307916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99666978 PAW double counting = 5769.29643605 -5707.88609567 entropy T*S EENTRO = 0.02125083 eigenvalues EBANDS = -577.83301087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39157253 eV energy without entropy = -90.41282336 energy(sigma->0) = -90.39865614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5366074E-02 (-0.4973483E-02) number of electron 50.0000012 magnetization augmentation part 2.0383655 magnetization Broyden mixing: rms(total) = 0.33136E-01 rms(broyden)= 0.33121E-01 rms(prec ) = 0.55145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 2.2478 2.2478 0.9198 1.1236 1.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2822.46942491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37361090 PAW double counting = 5807.92832984 -5746.53318376 entropy T*S EENTRO = 0.02092581 eigenvalues EBANDS = -569.31272084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38620646 eV energy without entropy = -90.40713227 energy(sigma->0) = -90.39318173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3552652E-02 (-0.7755644E-03) number of electron 50.0000012 magnetization augmentation part 2.0413214 magnetization Broyden mixing: rms(total) = 0.12548E-01 rms(broyden)= 0.12546E-01 rms(prec ) = 0.31901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 2.6609 2.0089 1.0841 1.0841 1.2113 1.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2823.01565381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30074163 PAW double counting = 5752.20316313 -5690.77327812 entropy T*S EENTRO = 0.02091616 eigenvalues EBANDS = -568.73190462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38975911 eV energy without entropy = -90.41067528 energy(sigma->0) = -90.39673117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3057701E-02 (-0.7080016E-03) number of electron 50.0000012 magnetization augmentation part 2.0452619 magnetization Broyden mixing: rms(total) = 0.13539E-01 rms(broyden)= 0.13530E-01 rms(prec ) = 0.24063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 2.6367 2.6367 0.9692 1.1418 1.1418 1.0433 1.0433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2825.53226500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37720250 PAW double counting = 5753.04176569 -5691.59988542 entropy T*S EENTRO = 0.02068258 eigenvalues EBANDS = -566.30657368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39281681 eV energy without entropy = -90.41349939 energy(sigma->0) = -90.39971101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2594421E-02 (-0.1898747E-03) number of electron 50.0000012 magnetization augmentation part 2.0433942 magnetization Broyden mixing: rms(total) = 0.82388E-02 rms(broyden)= 0.82367E-02 rms(prec ) = 0.15342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6440 3.3705 2.5259 2.0384 0.9280 1.0827 1.0827 1.0619 1.0619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2826.53626495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37156400 PAW double counting = 5735.64178533 -5674.19751557 entropy T*S EENTRO = 0.02065745 eigenvalues EBANDS = -565.30189400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39541124 eV energy without entropy = -90.41606869 energy(sigma->0) = -90.40229705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3194155E-02 (-0.1399419E-03) number of electron 50.0000012 magnetization augmentation part 2.0420106 magnetization Broyden mixing: rms(total) = 0.69789E-02 rms(broyden)= 0.69764E-02 rms(prec ) = 0.10311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6929 4.2453 2.4349 2.4349 1.1533 1.1533 1.0497 0.8834 0.9407 0.9407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2828.07252103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41359170 PAW double counting = 5747.16991818 -5685.72597742 entropy T*S EENTRO = 0.02054212 eigenvalues EBANDS = -563.81041547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39860539 eV energy without entropy = -90.41914751 energy(sigma->0) = -90.40545276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1906561E-02 (-0.3348878E-04) number of electron 50.0000012 magnetization augmentation part 2.0412059 magnetization Broyden mixing: rms(total) = 0.51622E-02 rms(broyden)= 0.51614E-02 rms(prec ) = 0.74532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7833 5.1620 2.6763 2.3846 1.4559 1.0547 1.0547 1.0771 1.0771 0.9453 0.9453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2828.56533772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42568645 PAW double counting = 5749.49022845 -5688.04836909 entropy T*S EENTRO = 0.02049229 eigenvalues EBANDS = -563.32946885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40051195 eV energy without entropy = -90.42100424 energy(sigma->0) = -90.40734272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1501981E-02 (-0.1017613E-03) number of electron 50.0000012 magnetization augmentation part 2.0435277 magnetization Broyden mixing: rms(total) = 0.40286E-02 rms(broyden)= 0.40231E-02 rms(prec ) = 0.55071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8326 5.8525 2.7798 2.5988 1.7515 1.0197 1.0197 1.1315 1.1315 1.0111 0.9828 0.8795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2828.42412057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40577043 PAW double counting = 5742.13697079 -5680.69017365 entropy T*S EENTRO = 0.02050127 eigenvalues EBANDS = -563.45721873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40201393 eV energy without entropy = -90.42251521 energy(sigma->0) = -90.40884769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.6885415E-03 (-0.1625818E-04) number of electron 50.0000012 magnetization augmentation part 2.0431517 magnetization Broyden mixing: rms(total) = 0.24260E-02 rms(broyden)= 0.24257E-02 rms(prec ) = 0.30530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8226 6.1743 2.8995 2.2276 2.2276 1.0406 1.0406 1.1688 1.1688 1.0489 1.0489 0.9300 0.8962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2828.52082501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40796311 PAW double counting = 5744.95855023 -5683.51339235 entropy T*S EENTRO = 0.02051698 eigenvalues EBANDS = -563.36177195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40270247 eV energy without entropy = -90.42321946 energy(sigma->0) = -90.40954147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3019203E-03 (-0.7448483E-05) number of electron 50.0000012 magnetization augmentation part 2.0430086 magnetization Broyden mixing: rms(total) = 0.90725E-03 rms(broyden)= 0.90622E-03 rms(prec ) = 0.13007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9349 7.0092 3.5019 2.5474 2.2762 1.5129 1.0516 1.0516 1.1618 1.1618 1.0524 1.0524 0.8870 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2828.46337963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40397989 PAW double counting = 5745.36913332 -5683.92353184 entropy T*S EENTRO = 0.02049213 eigenvalues EBANDS = -563.41595478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40300439 eV energy without entropy = -90.42349653 energy(sigma->0) = -90.40983511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.1832057E-03 (-0.3568458E-05) number of electron 50.0000012 magnetization augmentation part 2.0426428 magnetization Broyden mixing: rms(total) = 0.59311E-03 rms(broyden)= 0.59209E-03 rms(prec ) = 0.79498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9196 7.3055 3.9523 2.6124 2.1887 1.5636 1.0584 1.0584 1.1346 1.1346 1.1122 1.1122 0.9622 0.8747 0.8047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2828.50554914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40655602 PAW double counting = 5747.79044613 -5686.34547590 entropy T*S EENTRO = 0.02048286 eigenvalues EBANDS = -563.37590407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40318760 eV energy without entropy = -90.42367046 energy(sigma->0) = -90.41001522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3218619E-04 (-0.3708845E-06) number of electron 50.0000012 magnetization augmentation part 2.0426419 magnetization Broyden mixing: rms(total) = 0.53484E-03 rms(broyden)= 0.53478E-03 rms(prec ) = 0.69029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9551 7.4742 4.0893 2.3671 2.3671 2.2524 1.0641 1.0641 1.1982 1.1982 1.2926 1.1720 1.1720 0.9067 0.8540 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2828.49827976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40618662 PAW double counting = 5747.37906685 -5685.93401122 entropy T*S EENTRO = 0.02049564 eigenvalues EBANDS = -563.38293442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40321979 eV energy without entropy = -90.42371542 energy(sigma->0) = -90.41005167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.5798027E-04 (-0.1158552E-05) number of electron 50.0000012 magnetization augmentation part 2.0426751 magnetization Broyden mixing: rms(total) = 0.35204E-03 rms(broyden)= 0.35183E-03 rms(prec ) = 0.45084E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9685 7.7387 4.4888 2.7815 2.7815 2.0831 1.5884 1.0629 1.0629 1.0507 1.0507 1.1083 1.1083 0.9201 0.9201 0.9073 0.8419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2828.48233027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40576878 PAW double counting = 5746.24760515 -5684.80241586 entropy T*S EENTRO = 0.02050808 eigenvalues EBANDS = -563.39867015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40327777 eV energy without entropy = -90.42378584 energy(sigma->0) = -90.41011379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5451854E-05 (-0.3929641E-06) number of electron 50.0000012 magnetization augmentation part 2.0426751 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.97110531 -Hartree energ DENC = -2828.47671834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40546894 PAW double counting = 5746.21795460 -5684.77264323 entropy T*S EENTRO = 0.02049553 eigenvalues EBANDS = -563.40409723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40328322 eV energy without entropy = -90.42377875 energy(sigma->0) = -90.41011506 -------------------------------------------------------------------------------------------------------- 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 -79.7038 2 -79.6897 3 -79.6308 4 -79.6423 5 -93.0979 6 -93.1090 7 -92.9495 8 -92.8351 9 -39.6722 10 -39.6423 11 -39.6287 12 -39.6413 13 -39.5365 14 -39.6251 15 -39.7761 16 -39.7915 17 -39.8517 18 -44.0003 E-fermi : -5.7982 XC(G=0): -2.6662 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2133 2.00000 2 -24.0112 2.00000 3 -23.6718 2.00000 4 -23.3517 2.00000 5 -14.0959 2.00000 6 -13.3740 2.00000 7 -12.6601 2.00000 8 -11.6256 2.00000 9 -10.5593 2.00000 10 -9.7518 2.00000 11 -9.4575 2.00000 12 -9.2886 2.00000 13 -9.0104 2.00000 14 -8.6104 2.00000 15 -8.4659 2.00000 16 -8.1841 2.00000 17 -7.9359 2.00000 18 -7.6500 2.00000 19 -7.1424 2.00000 20 -6.8298 2.00000 21 -6.7045 2.00000 22 -6.5355 2.00000 23 -6.4643 2.00003 24 -6.1432 2.03497 25 -5.9513 1.96119 26 -0.0673 0.00000 27 0.0840 0.00000 28 0.5280 0.00000 29 0.6064 0.00000 30 0.7173 0.00000 31 1.1296 0.00000 32 1.3985 0.00000 33 1.5125 0.00000 34 1.5438 0.00000 35 1.7203 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2139 2.00000 2 -24.0117 2.00000 3 -23.6723 2.00000 4 -23.3522 2.00000 5 -14.0961 2.00000 6 -13.3744 2.00000 7 -12.6606 2.00000 8 -11.6259 2.00000 9 -10.5589 2.00000 10 -9.7518 2.00000 11 -9.4600 2.00000 12 -9.2890 2.00000 13 -9.0101 2.00000 14 -8.6110 2.00000 15 -8.4658 2.00000 16 -8.1836 2.00000 17 -7.9367 2.00000 18 -7.6507 2.00000 19 -7.1451 2.00000 20 -6.8311 2.00000 21 -6.7054 2.00000 22 -6.5356 2.00000 23 -6.4675 2.00002 24 -6.1366 2.03781 25 -5.9578 1.97886 26 -0.0122 0.00000 27 0.1373 0.00000 28 0.5440 0.00000 29 0.6476 0.00000 30 0.7661 0.00000 31 0.8860 0.00000 32 1.2701 0.00000 33 1.4327 0.00000 34 1.6369 0.00000 35 1.7193 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 ----------------------------------------------------------------------------------------------- -.425E+02 0.166E+03 0.506E+02 0.448E+02 -.181E+03 -.567E+02 -.233E+01 0.150E+02 0.605E+01 0.815E-04 0.177E-04 0.512E-03 -.146E+02 -.403E+02 0.127E+03 -.122E+01 0.358E+02 -.138E+03 0.159E+02 0.451E+01 0.105E+02 0.102E-02 0.518E-03 0.281E-03 0.167E+02 0.668E+02 -.160E+03 -.564E+01 -.713E+02 0.175E+03 -.110E+02 0.444E+01 -.153E+02 0.253E-03 -.648E-03 0.525E-03 0.105E+03 -.143E+03 0.521E+02 -.133E+03 0.138E+03 -.752E+02 0.286E+02 0.495E+01 0.230E+02 -.765E-03 0.690E-03 -.342E-03 0.985E+02 0.143E+03 -.237E+01 -.101E+03 -.145E+03 0.207E+01 0.276E+01 0.245E+01 0.293E+00 -.961E-03 0.219E-04 0.126E-02 -.158E+03 0.601E+02 0.318E+02 0.162E+03 -.609E+02 -.318E+02 -.383E+01 0.863E+00 0.526E-02 0.130E-02 -.194E-03 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3.28253 2.39762 5.82668 0.021686 0.024772 0.000819 5.85406 3.45175 4.29722 0.030619 0.011645 -0.031588 2.50049 5.06742 7.27090 -0.067037 0.053830 0.034470 5.53247 6.49899 3.61128 -0.062860 -0.003149 -0.026095 3.38819 1.11013 6.55788 0.012899 -0.023721 0.036635 2.09364 2.41552 4.93274 -0.036094 0.011678 -0.031823 6.45503 2.66840 3.18881 0.022222 -0.006933 -0.009404 6.83995 3.74104 5.37895 -0.001203 0.001030 0.000756 1.03398 4.90829 7.42622 -0.032432 -0.056052 0.036980 3.16752 5.55431 8.50990 0.002402 0.037562 -0.016065 4.26478 7.14926 3.17531 -0.004779 -0.016482 -0.002845 6.61586 6.81203 2.63596 0.024748 0.019315 0.018641 5.90656 7.02590 4.96154 0.009760 0.015993 0.017165 3.40279 6.75976 5.98442 0.056337 -0.054422 0.062989 ----------------------------------------------------------------------------------- total drift: 0.016261 -0.011632 0.004659 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4032832187 eV energy without entropy= -90.4237787534 energy(sigma->0) = -90.41011506 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.981 0.005 4.220 2 1.235 2.973 0.005 4.212 3 1.237 2.973 0.005 4.215 4 1.243 2.950 0.010 4.204 5 0.671 0.959 0.309 1.939 6 0.670 0.959 0.310 1.939 7 0.675 0.964 0.302 1.940 8 0.687 0.980 0.204 1.871 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 160.849 User time (sec): 159.953 System time (sec): 0.896 Elapsed time (sec): 161.208 Maximum memory used (kb): 894304. Average memory used (kb): N/A Minor page faults: 152666 Major page faults: 0 Voluntary context switches: 4661