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 00:01:22 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 0.468 0.237 0.477- 5 1.64 6 1.65 2 0.542 0.475 0.375- 6 1.64 8 1.65 3 0.330 0.375 0.663- 5 1.64 7 1.64 4 0.280 0.635 0.599- 18 0.98 7 1.65 5 0.330 0.244 0.565- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.595 0.331 0.431- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.266 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.530 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.324 0.122 0.650- 5 1.49 10 0.214 0.251 0.472- 5 1.49 11 0.666 0.260 0.322- 6 1.49 12 0.683 0.354 0.550- 6 1.49 13 0.121 0.496 0.737- 7 1.48 14 0.340 0.558 0.838- 7 1.49 15 0.388 0.679 0.357- 8 1.49 16 0.616 0.698 0.273- 8 1.49 17 0.577 0.691 0.512- 8 1.50 18 0.340 0.710 0.616- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.468174560 0.236647250 0.476728180 0.541813360 0.475120360 0.374689430 0.330448510 0.375353750 0.662577640 0.280063500 0.634516110 0.599405830 0.329679860 0.243846820 0.564715340 0.595211820 0.331253350 0.431424760 0.266403480 0.517168020 0.714562560 0.530164900 0.639370400 0.379752150 0.323513340 0.122254650 0.649974660 0.213584700 0.250987430 0.472048790 0.666172180 0.260223230 0.321658470 0.682712040 0.354255850 0.550064880 0.121317090 0.496205730 0.736957490 0.339531230 0.557590100 0.838146350 0.388293240 0.678720270 0.356904720 0.616259920 0.697668300 0.273313020 0.577115030 0.690993210 0.512300800 0.339627370 0.710343120 0.615832920 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) 0.46817456 0.23664725 0.47672818 0.54181336 0.47512036 0.37468943 0.33044851 0.37535375 0.66257764 0.28006350 0.63451611 0.59940583 0.32967986 0.24384682 0.56471534 0.59521182 0.33125335 0.43142476 0.26640348 0.51716802 0.71456256 0.53016490 0.63937040 0.37975215 0.32351334 0.12225465 0.64997466 0.21358470 0.25098743 0.47204879 0.66617218 0.26022323 0.32165847 0.68271204 0.35425585 0.55006488 0.12131709 0.49620573 0.73695749 0.33953123 0.55759010 0.83814635 0.38829324 0.67872027 0.35690472 0.61625992 0.69766830 0.27331302 0.57711503 0.69099321 0.51230080 0.33962737 0.71034312 0.61583292 position of ions in cartesian coordinates (Angst): 4.68174560 2.36647250 4.76728180 5.41813360 4.75120360 3.74689430 3.30448510 3.75353750 6.62577640 2.80063500 6.34516110 5.99405830 3.29679860 2.43846820 5.64715340 5.95211820 3.31253350 4.31424760 2.66403480 5.17168020 7.14562560 5.30164900 6.39370400 3.79752150 3.23513340 1.22254650 6.49974660 2.13584700 2.50987430 4.72048790 6.66172180 2.60223230 3.21658470 6.82712040 3.54255850 5.50064880 1.21317090 4.96205730 7.36957490 3.39531230 5.57590100 8.38146350 3.88293240 6.78720270 3.56904720 6.16259920 6.97668300 2.73313020 5.77115030 6.90993210 5.12300800 3.39627370 7.10343120 6.15832920 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1336 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3680323E+03 (-0.1429519E+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 = 909.58984752 -Hartree energ DENC = -2703.92605433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91567341 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00262807 eigenvalues EBANDS = -270.26940346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.03225307 eV energy without entropy = 368.03488113 energy(sigma->0) = 368.03312909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3633800E+03 (-0.3486757E+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 = 909.58984752 -Hartree energ DENC = -2703.92605433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91567341 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00464695 eigenvalues EBANDS = -633.65665370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.65227784 eV energy without entropy = 4.64763089 energy(sigma->0) = 4.65072885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003391E+03 (-0.1000062E+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 = 909.58984752 -Hartree energ DENC = -2703.92605433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91567341 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01838834 eigenvalues EBANDS = -734.00949076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.68681784 eV energy without entropy = -95.70520617 energy(sigma->0) = -95.69294728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4480375E+01 (-0.4470177E+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 = 909.58984752 -Hartree energ DENC = -2703.92605433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91567341 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02573044 eigenvalues EBANDS = -738.49720788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16719284 eV energy without entropy = -100.19292329 energy(sigma->0) = -100.17576966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8697516E-01 (-0.8693327E-01) number of electron 49.9999973 magnetization augmentation part 2.6705844 magnetization Broyden mixing: rms(total) = 0.22239E+01 rms(broyden)= 0.22229E+01 rms(prec ) = 0.27339E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2703.92605433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91567341 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02526939 eigenvalues EBANDS = -738.58372198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25416800 eV energy without entropy = -100.27943739 energy(sigma->0) = -100.26259113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8597550E+01 (-0.3093694E+01) number of electron 49.9999981 magnetization augmentation part 2.1096427 magnetization Broyden mixing: rms(total) = 0.11700E+01 rms(broyden)= 0.11697E+01 rms(prec ) = 0.13042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1697 1.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2806.89909363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65085540 PAW double counting = 3108.49658184 -3046.91026173 entropy T*S EENTRO = 0.02037985 eigenvalues EBANDS = -632.24007883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65661838 eV energy without entropy = -91.67699824 energy(sigma->0) = -91.66341167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8263132E+00 (-0.1816875E+00) number of electron 49.9999981 magnetization augmentation part 2.0222498 magnetization Broyden mixing: rms(total) = 0.48364E+00 rms(broyden)= 0.48357E+00 rms(prec ) = 0.59132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 1.1376 1.3863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2833.26401974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73966065 PAW double counting = 4741.25471840 -4679.78488002 entropy T*S EENTRO = 0.01921625 eigenvalues EBANDS = -607.01999946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83030521 eV energy without entropy = -90.84952146 energy(sigma->0) = -90.83671063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3883193E+00 (-0.5635536E-01) number of electron 49.9999980 magnetization augmentation part 2.0453698 magnetization Broyden mixing: rms(total) = 0.16842E+00 rms(broyden)= 0.16841E+00 rms(prec ) = 0.23078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.2041 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2848.42326192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97759227 PAW double counting = 5455.05329838 -5393.58593942 entropy T*S EENTRO = 0.01832199 eigenvalues EBANDS = -592.70699595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44198594 eV energy without entropy = -90.46030793 energy(sigma->0) = -90.44809327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8982382E-01 (-0.1393192E-01) number of electron 49.9999980 magnetization augmentation part 2.0487791 magnetization Broyden mixing: rms(total) = 0.43411E-01 rms(broyden)= 0.43388E-01 rms(prec ) = 0.87395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5084 2.3639 1.1086 1.1086 1.4523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2864.70248887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01460061 PAW double counting = 5764.61563255 -5703.20421595 entropy T*S EENTRO = 0.01812149 eigenvalues EBANDS = -577.31881067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35216211 eV energy without entropy = -90.37028360 energy(sigma->0) = -90.35820261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6479362E-02 (-0.4674454E-02) number of electron 49.9999980 magnetization augmentation part 2.0378116 magnetization Broyden mixing: rms(total) = 0.32157E-01 rms(broyden)= 0.32143E-01 rms(prec ) = 0.55303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5389 2.2813 2.2813 0.9044 1.1138 1.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2873.57499791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38232413 PAW double counting = 5799.05250364 -5737.65470686 entropy T*S EENTRO = 0.01778225 eigenvalues EBANDS = -568.79358672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34568275 eV energy without entropy = -90.36346500 energy(sigma->0) = -90.35161017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3630198E-02 (-0.7104143E-03) number of electron 49.9999980 magnetization augmentation part 2.0398693 magnetization Broyden mixing: rms(total) = 0.15104E-01 rms(broyden)= 0.15102E-01 rms(prec ) = 0.33854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5462 2.6935 1.9692 1.0877 1.0877 1.2195 1.2195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2874.87986425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34524389 PAW double counting = 5747.72473946 -5686.29463428 entropy T*S EENTRO = 0.01769972 eigenvalues EBANDS = -567.48749621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34931295 eV energy without entropy = -90.36701267 energy(sigma->0) = -90.35521286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3362962E-02 (-0.7085460E-03) number of electron 49.9999980 magnetization augmentation part 2.0441776 magnetization Broyden mixing: rms(total) = 0.12862E-01 rms(broyden)= 0.12852E-01 rms(prec ) = 0.23454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 2.6530 2.6530 0.9577 1.1438 1.1438 1.0956 1.0956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2877.31079321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41286192 PAW double counting = 5744.71937914 -5683.27559829 entropy T*S EENTRO = 0.01770533 eigenvalues EBANDS = -565.14122952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35267591 eV energy without entropy = -90.37038125 energy(sigma->0) = -90.35857769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2878988E-02 (-0.1365476E-03) number of electron 49.9999980 magnetization augmentation part 2.0434719 magnetization Broyden mixing: rms(total) = 0.80485E-02 rms(broyden)= 0.80475E-02 rms(prec ) = 0.15205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6748 3.4674 2.4950 2.1629 0.9331 1.0898 1.0898 1.0801 1.0801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2878.15436829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39306663 PAW double counting = 5723.57432713 -5662.12610509 entropy T*S EENTRO = 0.01760126 eigenvalues EBANDS = -564.28507526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35555490 eV energy without entropy = -90.37315616 energy(sigma->0) = -90.36142199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3032253E-02 (-0.1341987E-03) number of electron 49.9999980 magnetization augmentation part 2.0419940 magnetization Broyden mixing: rms(total) = 0.53887E-02 rms(broyden)= 0.53857E-02 rms(prec ) = 0.89488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7268 4.4293 2.4298 2.4298 1.1399 1.1399 1.0636 0.8935 1.0076 1.0076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2879.68734254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43353142 PAW double counting = 5737.04664292 -5675.59958129 entropy T*S EENTRO = 0.01749539 eigenvalues EBANDS = -562.79433177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35858715 eV energy without entropy = -90.37608254 energy(sigma->0) = -90.36441895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2458325E-02 (-0.4106519E-04) number of electron 49.9999980 magnetization augmentation part 2.0410112 magnetization Broyden mixing: rms(total) = 0.40574E-02 rms(broyden)= 0.40561E-02 rms(prec ) = 0.61018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7980 5.3313 2.6978 2.2595 1.5576 1.0655 1.0655 1.0880 1.0880 0.9133 0.9133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2880.19908568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44518378 PAW double counting = 5741.41585274 -5679.97195089 entropy T*S EENTRO = 0.01749643 eigenvalues EBANDS = -562.29354058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36104548 eV energy without entropy = -90.37854191 energy(sigma->0) = -90.36687762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1376836E-02 (-0.5313712E-04) number of electron 49.9999980 magnetization augmentation part 2.0426323 magnetization Broyden mixing: rms(total) = 0.29695E-02 rms(broyden)= 0.29663E-02 rms(prec ) = 0.42523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8967 5.9096 3.0033 2.6782 1.8363 1.0404 1.0404 1.1496 1.1496 1.2406 0.9241 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2880.11375909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42985228 PAW double counting = 5735.43417696 -5673.98626567 entropy T*S EENTRO = 0.01749969 eigenvalues EBANDS = -562.36892520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36242231 eV energy without entropy = -90.37992200 energy(sigma->0) = -90.36825554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 826 total energy-change (2. order) :-0.8788398E-03 (-0.1728749E-04) number of electron 49.9999980 magnetization augmentation part 2.0426654 magnetization Broyden mixing: rms(total) = 0.16413E-02 rms(broyden)= 0.16407E-02 rms(prec ) = 0.21358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8833 6.5411 3.1868 2.5470 2.0733 1.0311 1.0311 1.1268 1.1268 1.2351 0.9006 0.9006 0.8994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2880.19705775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43079043 PAW double counting = 5738.01440130 -5676.56668361 entropy T*S EENTRO = 0.01747021 eigenvalues EBANDS = -562.28722046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36330115 eV energy without entropy = -90.38077137 energy(sigma->0) = -90.36912456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1456955E-03 (-0.3318229E-05) number of electron 49.9999980 magnetization augmentation part 2.0425367 magnetization Broyden mixing: rms(total) = 0.10010E-02 rms(broyden)= 0.10007E-02 rms(prec ) = 0.13488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9379 6.7977 3.5656 2.4709 2.4709 1.6385 1.0196 1.0196 1.1382 1.1382 1.0699 1.0699 0.8972 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2880.16583193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42893786 PAW double counting = 5737.75549075 -5676.30772198 entropy T*S EENTRO = 0.01746990 eigenvalues EBANDS = -562.31679016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36344685 eV energy without entropy = -90.38091675 energy(sigma->0) = -90.36927015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) :-0.1931388E-03 (-0.3509749E-05) number of electron 49.9999980 magnetization augmentation part 2.0422173 magnetization Broyden mixing: rms(total) = 0.38837E-03 rms(broyden)= 0.38767E-03 rms(prec ) = 0.56288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9376 7.3511 4.0560 2.6252 2.3373 1.6837 1.0122 1.0122 1.1047 1.1047 1.0611 1.0611 0.9696 0.8737 0.8737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2880.16331323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42920723 PAW double counting = 5738.84695016 -5677.39945384 entropy T*S EENTRO = 0.01746049 eigenvalues EBANDS = -562.31948952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36363999 eV energy without entropy = -90.38110048 energy(sigma->0) = -90.36946015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3066896E-04 (-0.2284876E-06) number of electron 49.9999980 magnetization augmentation part 2.0421888 magnetization Broyden mixing: rms(total) = 0.39694E-03 rms(broyden)= 0.39690E-03 rms(prec ) = 0.52801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9678 7.5501 4.1843 2.6416 2.2013 2.2013 1.0496 1.0496 1.1922 1.1922 1.1952 1.1952 1.0245 0.9683 0.9683 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2880.15902638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42911520 PAW double counting = 5738.87639022 -5677.42900123 entropy T*S EENTRO = 0.01746257 eigenvalues EBANDS = -562.32360974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36367066 eV energy without entropy = -90.38113322 energy(sigma->0) = -90.36949151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.4668425E-04 (-0.5983935E-06) number of electron 49.9999980 magnetization augmentation part 2.0421815 magnetization Broyden mixing: rms(total) = 0.24595E-03 rms(broyden)= 0.24585E-03 rms(prec ) = 0.31682E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9756 7.7513 4.6172 2.7303 2.5811 2.1952 1.5926 1.0302 1.0302 1.1294 1.1294 1.0966 1.0966 0.9454 0.9454 0.8689 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2880.15471208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42916856 PAW double counting = 5738.41096390 -5676.96372758 entropy T*S EENTRO = 0.01746926 eigenvalues EBANDS = -562.32787812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36371734 eV energy without entropy = -90.38118660 energy(sigma->0) = -90.36954043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1020543E-04 (-0.2791638E-06) number of electron 49.9999980 magnetization augmentation part 2.0422577 magnetization Broyden mixing: rms(total) = 0.20272E-03 rms(broyden)= 0.20263E-03 rms(prec ) = 0.25727E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9430 7.8010 4.7459 2.7363 2.7363 2.2131 1.7779 1.0525 1.0525 1.0498 1.0498 1.0938 1.0938 0.9819 0.9819 0.9018 0.9018 0.8606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2880.14289647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42850429 PAW double counting = 5738.06383585 -5676.61646724 entropy T*S EENTRO = 0.01746723 eigenvalues EBANDS = -562.33916993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36372755 eV energy without entropy = -90.38119478 energy(sigma->0) = -90.36954996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2294358E-05 (-0.8710950E-07) number of electron 49.9999980 magnetization augmentation part 2.0422577 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.58984752 -Hartree energ DENC = -2880.14181348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42842280 PAW double counting = 5738.01292743 -5676.56553790 entropy T*S EENTRO = 0.01746413 eigenvalues EBANDS = -562.34019155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36372984 eV energy without entropy = -90.38119397 energy(sigma->0) = -90.36955122 -------------------------------------------------------------------------------------------------------- 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 -79.6362 2 -79.6353 3 -79.6858 4 -79.6808 5 -93.1054 6 -93.0730 7 -93.0042 8 -92.7049 9 -39.6728 10 -39.6408 11 -39.6242 12 -39.5901 13 -39.5676 14 -39.6746 15 -39.5858 16 -39.6189 17 -39.7429 18 -43.9440 E-fermi : -5.7431 XC(G=0): -2.6456 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2322 2.00000 2 -23.9944 2.00000 3 -23.6496 2.00000 4 -23.3230 2.00000 5 -14.0481 2.00000 6 -13.4281 2.00000 7 -12.5588 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0.133E+02 0.240E+02 0.344E+02 -.491E-03 0.694E-03 0.133E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68175 2.36647 4.76728 0.047762 0.044959 -0.016339 5.41813 4.75120 3.74689 0.017392 0.032577 -0.029789 3.30449 3.75354 6.62578 0.091044 0.010692 0.031838 2.80063 6.34516 5.99406 0.214234 0.438529 0.051641 3.29680 2.43847 5.64715 -0.016111 -0.024392 0.001295 5.95212 3.31253 4.31425 -0.032933 -0.027330 0.028486 2.66403 5.17168 7.14563 -0.068329 -0.050068 0.129536 5.30165 6.39370 3.79752 -0.063323 -0.031761 -0.062010 3.23513 1.22255 6.49975 0.016167 -0.031939 0.001571 2.13585 2.50987 4.72049 -0.029611 -0.005859 -0.039946 6.66172 2.60223 3.21658 -0.024529 0.005147 0.046932 6.82712 3.54256 5.50065 0.019478 0.002386 -0.029995 1.21317 4.96206 7.36957 -0.063970 -0.016439 0.051434 3.39531 5.57590 8.38146 -0.021721 -0.021844 -0.021452 3.88293 6.78720 3.56905 0.089261 0.024540 -0.040044 6.16260 6.97668 2.73313 0.067389 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1.245 2.945 0.010 4.200 5 0.671 0.959 0.309 1.939 6 0.671 0.956 0.307 1.934 7 0.674 0.965 0.304 1.943 8 0.687 0.977 0.204 1.868 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.670 User time (sec): 157.734 System time (sec): 0.936 Elapsed time (sec): 158.815 Maximum memory used (kb): 895556. Average memory used (kb): N/A Minor page faults: 178492 Major page faults: 0 Voluntary context switches: 2795