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 06:43:05 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 0.460 0.260 0.491- 6 1.63 5 1.64 2 0.530 0.490 0.367- 6 1.64 8 1.65 3 0.314 0.358 0.698- 5 1.64 7 1.65 4 0.263 0.610 0.604- 18 0.97 7 1.65 5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.584 0.347 0.429- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.247 0.505 0.730- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.558 0.652 0.358- 15 1.48 16 1.50 17 1.50 2 1.65 9 0.342 0.109 0.656- 5 1.49 10 0.208 0.241 0.496- 5 1.49 11 0.643 0.268 0.318- 6 1.48 12 0.683 0.377 0.536- 6 1.49 13 0.100 0.489 0.745- 7 1.48 14 0.313 0.554 0.853- 7 1.49 15 0.433 0.719 0.313- 8 1.48 16 0.669 0.681 0.263- 8 1.50 17 0.595 0.706 0.493- 8 1.50 18 0.340 0.668 0.596- 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) 0.460317170 0.260125810 0.491178290 0.529592690 0.489819400 0.367492360 0.314485790 0.357587660 0.698116560 0.263385020 0.609967630 0.603506220 0.327305010 0.239223220 0.584888520 0.583813050 0.347305660 0.429004670 0.246699900 0.504579340 0.729768210 0.557632790 0.651745720 0.358268610 0.342243250 0.109409800 0.656048030 0.207739000 0.240920310 0.495875520 0.642945670 0.268270540 0.318171830 0.683413040 0.377289170 0.535850860 0.099921210 0.488806980 0.745214990 0.313193840 0.554287220 0.853213700 0.433167510 0.718622560 0.312765410 0.668887970 0.680607390 0.262536240 0.595024520 0.705773050 0.493213720 0.340318790 0.668176590 0.595944300 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) 0.46031717 0.26012581 0.49117829 0.52959269 0.48981940 0.36749236 0.31448579 0.35758766 0.69811656 0.26338502 0.60996763 0.60350622 0.32730501 0.23922322 0.58488852 0.58381305 0.34730566 0.42900467 0.24669990 0.50457934 0.72976821 0.55763279 0.65174572 0.35826861 0.34224325 0.10940980 0.65604803 0.20773900 0.24092031 0.49587552 0.64294567 0.26827054 0.31817183 0.68341304 0.37728917 0.53585086 0.09992121 0.48880698 0.74521499 0.31319384 0.55428722 0.85321370 0.43316751 0.71862256 0.31276541 0.66888797 0.68060739 0.26253624 0.59502452 0.70577305 0.49321372 0.34031879 0.66817659 0.59594430 position of ions in cartesian coordinates (Angst): 4.60317170 2.60125810 4.91178290 5.29592690 4.89819400 3.67492360 3.14485790 3.57587660 6.98116560 2.63385020 6.09967630 6.03506220 3.27305010 2.39223220 5.84888520 5.83813050 3.47305660 4.29004670 2.46699900 5.04579340 7.29768210 5.57632790 6.51745720 3.58268610 3.42243250 1.09409800 6.56048030 2.07739000 2.40920310 4.95875520 6.42945670 2.68270540 3.18171830 6.83413040 3.77289170 5.35850860 0.99921210 4.88806980 7.45214990 3.13193840 5.54287220 8.53213700 4.33167510 7.18622560 3.12765410 6.68887970 6.80607390 2.62536240 5.95024520 7.05773050 4.93213720 3.40318790 6.68176590 5.95944300 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 1352 Maximum index for augmentation-charges 4062 (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) : 0.3664461E+03 (-0.1429637E+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 = 846.41389005 -Hartree energ DENC = -2641.00807509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81568838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00235088 eigenvalues EBANDS = -271.50257745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.44609476 eV energy without entropy = 366.44374388 energy(sigma->0) = 366.44531113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3651417E+03 (-0.3541623E+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 = 846.41389005 -Hartree energ DENC = -2641.00807509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81568838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00316805 eigenvalues EBANDS = -636.64506179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.30442760 eV energy without entropy = 1.30125954 energy(sigma->0) = 1.30337158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9693312E+02 (-0.9659788E+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 = 846.41389005 -Hartree energ DENC = -2641.00807509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81568838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02186221 eigenvalues EBANDS = -733.59687681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.62869326 eV energy without entropy = -95.65055547 energy(sigma->0) = -95.63598066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4607550E+01 (-0.4596440E+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 = 846.41389005 -Hartree energ DENC = -2641.00807509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81568838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02775527 eigenvalues EBANDS = -738.21031949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23624288 eV energy without entropy = -100.26399815 energy(sigma->0) = -100.24549464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9149061E-01 (-0.9145129E-01) number of electron 50.0000143 magnetization augmentation part 2.6724296 magnetization Broyden mixing: rms(total) = 0.22212E+01 rms(broyden)= 0.22202E+01 rms(prec ) = 0.27330E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2641.00807509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81568838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02743201 eigenvalues EBANDS = -738.30148684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32773349 eV energy without entropy = -100.35516550 energy(sigma->0) = -100.33687749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8654760E+01 (-0.3096119E+01) number of electron 50.0000120 magnetization augmentation part 2.1096670 magnetization Broyden mixing: rms(total) = 0.11702E+01 rms(broyden)= 0.11698E+01 rms(prec ) = 0.13032E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 1.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2744.18125287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59339086 PAW double counting = 3103.37464265 -3041.79028408 entropy T*S EENTRO = 0.02374456 eigenvalues EBANDS = -631.74225570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67297333 eV energy without entropy = -91.69671789 energy(sigma->0) = -91.68088818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8180057E+00 (-0.1826228E+00) number of electron 50.0000117 magnetization augmentation part 2.0217351 magnetization Broyden mixing: rms(total) = 0.48417E+00 rms(broyden)= 0.48410E+00 rms(prec ) = 0.59043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 1.1446 1.3721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2770.41963447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68856943 PAW double counting = 4729.72621950 -4668.25279127 entropy T*S EENTRO = 0.02241676 eigenvalues EBANDS = -606.66878885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85496765 eV energy without entropy = -90.87738441 energy(sigma->0) = -90.86243990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3806304E+00 (-0.5537322E-01) number of electron 50.0000119 magnetization augmentation part 2.0452374 magnetization Broyden mixing: rms(total) = 0.16933E+00 rms(broyden)= 0.16931E+00 rms(prec ) = 0.22994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.2008 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2785.19329060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91731427 PAW double counting = 5435.43980744 -5373.96655042 entropy T*S EENTRO = 0.02192713 eigenvalues EBANDS = -592.74258636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47433729 eV energy without entropy = -90.49626442 energy(sigma->0) = -90.48164633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8554103E-01 (-0.1357880E-01) number of electron 50.0000119 magnetization augmentation part 2.0486907 magnetization Broyden mixing: rms(total) = 0.42769E-01 rms(broyden)= 0.42746E-01 rms(prec ) = 0.84700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 2.3975 1.1066 1.1066 1.5249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2801.17866695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95463367 PAW double counting = 5746.11181372 -5684.69438238 entropy T*S EENTRO = 0.02167720 eigenvalues EBANDS = -577.65291277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38879626 eV energy without entropy = -90.41047347 energy(sigma->0) = -90.39602200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4918786E-02 (-0.4861252E-02) number of electron 50.0000118 magnetization augmentation part 2.0378434 magnetization Broyden mixing: rms(total) = 0.32865E-01 rms(broyden)= 0.32850E-01 rms(prec ) = 0.54720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 2.2581 2.2581 0.9267 1.1288 1.1288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2809.95283274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33027368 PAW double counting = 5785.14658671 -5723.74445083 entropy T*S EENTRO = 0.02138853 eigenvalues EBANDS = -569.23388408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38387748 eV energy without entropy = -90.40526601 energy(sigma->0) = -90.39100699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3827775E-02 (-0.8082338E-03) number of electron 50.0000118 magnetization augmentation part 2.0413504 magnetization Broyden mixing: rms(total) = 0.11610E-01 rms(broyden)= 0.11607E-01 rms(prec ) = 0.30815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5451 2.6604 2.0665 1.0766 1.0766 1.1951 1.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2810.47640183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25242864 PAW double counting = 5726.74043447 -5665.30217934 entropy T*S EENTRO = 0.02133942 eigenvalues EBANDS = -568.67236786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38770525 eV energy without entropy = -90.40904467 energy(sigma->0) = -90.39481839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2835424E-02 (-0.6087056E-03) number of electron 50.0000119 magnetization augmentation part 2.0444878 magnetization Broyden mixing: rms(total) = 0.13040E-01 rms(broyden)= 0.13033E-01 rms(prec ) = 0.23493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 2.6421 2.6421 0.9741 1.1483 1.1483 1.0325 1.0325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2812.98441719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33254225 PAW double counting = 5729.86254481 -5668.41459791 entropy T*S EENTRO = 0.02110489 eigenvalues EBANDS = -566.25675877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39054067 eV energy without entropy = -90.41164557 energy(sigma->0) = -90.39757564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2729646E-02 (-0.1795365E-03) number of electron 50.0000119 magnetization augmentation part 2.0426061 magnetization Broyden mixing: rms(total) = 0.82384E-02 rms(broyden)= 0.82363E-02 rms(prec ) = 0.15090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6488 3.3761 2.5022 2.1081 0.9330 1.0827 1.0827 1.0527 1.0527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2814.02026290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32970338 PAW double counting = 5713.91801993 -5652.46714710 entropy T*S EENTRO = 0.02108293 eigenvalues EBANDS = -565.22370780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39327032 eV energy without entropy = -90.41435325 energy(sigma->0) = -90.40029796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3149128E-02 (-0.1267614E-03) number of electron 50.0000118 magnetization augmentation part 2.0413715 magnetization Broyden mixing: rms(total) = 0.67766E-02 rms(broyden)= 0.67746E-02 rms(prec ) = 0.99771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7085 4.2954 2.4514 2.4514 1.1660 1.1660 1.0678 0.8945 0.9418 0.9418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2815.53422991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37279789 PAW double counting = 5725.87533802 -5664.42441155 entropy T*S EENTRO = 0.02098445 eigenvalues EBANDS = -563.75593959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39641945 eV energy without entropy = -90.41740390 energy(sigma->0) = -90.40341426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1847673E-02 (-0.3318561E-04) number of electron 50.0000118 magnetization augmentation part 2.0406774 magnetization Broyden mixing: rms(total) = 0.47890E-02 rms(broyden)= 0.47882E-02 rms(prec ) = 0.69737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8059 5.2858 2.6854 2.3631 1.5362 1.0532 1.0532 1.0938 1.0938 0.9470 0.9470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2816.00367660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38284923 PAW double counting = 5726.41196944 -5664.96302108 entropy T*S EENTRO = 0.02092760 eigenvalues EBANDS = -563.29635695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39826712 eV energy without entropy = -90.41919472 energy(sigma->0) = -90.40524299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1441163E-02 (-0.9200963E-04) number of electron 50.0000119 magnetization augmentation part 2.0429016 magnetization Broyden mixing: rms(total) = 0.39589E-02 rms(broyden)= 0.39540E-02 rms(prec ) = 0.53780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8431 5.8897 2.7930 2.5971 1.7627 1.0288 1.0288 1.1389 1.1389 1.0496 0.9537 0.8934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2815.83358373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36203601 PAW double counting = 5719.36703232 -5657.91356359 entropy T*S EENTRO = 0.02093271 eigenvalues EBANDS = -563.45160325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39970828 eV energy without entropy = -90.42064099 energy(sigma->0) = -90.40668585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.6229951E-03 (-0.1652649E-04) number of electron 50.0000119 magnetization augmentation part 2.0424393 magnetization Broyden mixing: rms(total) = 0.21637E-02 rms(broyden)= 0.21633E-02 rms(prec ) = 0.27155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8020 6.0948 2.8599 2.2960 2.0819 1.0450 1.0450 1.1555 1.1555 1.0298 1.0298 0.8928 0.9381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2815.93917208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36526074 PAW double counting = 5722.42684923 -5660.97524168 entropy T*S EENTRO = 0.02095903 eigenvalues EBANDS = -563.34802777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40033128 eV energy without entropy = -90.42129031 energy(sigma->0) = -90.40731762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2238119E-03 (-0.5114218E-05) number of electron 50.0000119 magnetization augmentation part 2.0423254 magnetization Broyden mixing: rms(total) = 0.86014E-03 rms(broyden)= 0.85943E-03 rms(prec ) = 0.12824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9401 7.0567 3.5275 2.5897 2.2444 1.4934 1.0567 1.0567 1.1454 1.1454 1.0597 1.0597 0.8932 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2815.89199576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36208010 PAW double counting = 5722.63709024 -5661.18517851 entropy T*S EENTRO = 0.02093550 eigenvalues EBANDS = -563.39252791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40055509 eV energy without entropy = -90.42149059 energy(sigma->0) = -90.40753359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 574 total energy-change (2. order) :-0.2186455E-03 (-0.3539214E-05) number of electron 50.0000119 magnetization augmentation part 2.0420298 magnetization Broyden mixing: rms(total) = 0.48481E-03 rms(broyden)= 0.48389E-03 rms(prec ) = 0.67628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9112 7.2558 3.9425 2.5923 2.2302 1.5554 1.0574 1.0574 1.0943 1.0943 1.1145 1.1145 0.9516 0.8979 0.7991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2815.92026876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36372415 PAW double counting = 5725.00671815 -5663.55530094 entropy T*S EENTRO = 0.02092258 eigenvalues EBANDS = -563.36561015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40077374 eV energy without entropy = -90.42169632 energy(sigma->0) = -90.40774793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3198898E-04 (-0.3002926E-06) number of electron 50.0000119 magnetization augmentation part 2.0420237 magnetization Broyden mixing: rms(total) = 0.43338E-03 rms(broyden)= 0.43332E-03 rms(prec ) = 0.57618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9611 7.4908 4.1423 2.4781 2.4781 1.9755 1.0684 1.0684 1.2133 1.2133 1.2529 1.2529 1.1187 0.8889 0.8875 0.8875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2815.91275762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36328709 PAW double counting = 5724.59461303 -5663.14307398 entropy T*S EENTRO = 0.02093447 eigenvalues EBANDS = -563.37284996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40080572 eV energy without entropy = -90.42174019 energy(sigma->0) = -90.40778388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.5752237E-04 (-0.1129072E-05) number of electron 50.0000119 magnetization augmentation part 2.0420587 magnetization Broyden mixing: rms(total) = 0.34183E-03 rms(broyden)= 0.34161E-03 rms(prec ) = 0.44214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9648 7.7678 4.4752 2.7481 2.7481 2.0930 1.5709 1.0615 1.0615 1.0583 1.0583 1.1116 1.1116 0.9111 0.9111 0.9151 0.8341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2815.89929847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36300969 PAW double counting = 5723.63622776 -5662.18450878 entropy T*S EENTRO = 0.02094980 eigenvalues EBANDS = -563.38628450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40086325 eV energy without entropy = -90.42181305 energy(sigma->0) = -90.40784652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5229213E-05 (-0.2545309E-06) number of electron 50.0000119 magnetization augmentation part 2.0420587 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.41389005 -Hartree energ DENC = -2815.89732464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36294168 PAW double counting = 5723.63890124 -5662.18713523 entropy T*S EENTRO = 0.02093781 eigenvalues EBANDS = -563.38823057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40086848 eV energy without entropy = -90.42180628 energy(sigma->0) = -90.40784775 -------------------------------------------------------------------------------------------------------- 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 -79.7242 2 -79.6892 3 -79.6128 4 -79.6466 5 -93.1155 6 -93.1219 7 -92.9618 8 -92.8348 9 -39.6814 10 -39.6317 11 -39.6433 12 -39.6530 13 -39.5533 14 -39.6297 15 -39.8167 16 -39.7657 17 -39.8174 18 -44.0191 E-fermi : -5.8098 XC(G=0): -2.6713 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2052 2.00000 2 -24.0139 2.00000 3 -23.6664 2.00000 4 -23.3477 2.00000 5 -14.1061 2.00000 6 -13.3630 2.00000 7 -12.6681 2.00000 8 -11.6295 2.00000 9 -10.5621 2.00000 10 -9.7326 2.00000 11 -9.4652 2.00000 12 -9.2720 2.00000 13 -9.0120 2.00000 14 -8.6141 2.00000 15 -8.4562 2.00000 16 -8.1889 2.00000 17 -7.9386 2.00000 18 -7.6515 2.00000 19 -7.1510 2.00000 20 -6.8195 2.00000 21 -6.7121 2.00000 22 -6.5315 2.00000 23 -6.4620 2.00004 24 -6.1493 2.03734 25 -5.9619 1.95831 26 -0.0871 0.00000 27 0.0901 0.00000 28 0.5229 0.00000 29 0.5990 0.00000 30 0.7117 0.00000 31 1.1133 0.00000 32 1.4012 0.00000 33 1.4918 0.00000 34 1.5407 0.00000 35 1.7129 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2057 2.00000 2 -24.0145 2.00000 3 -23.6669 2.00000 4 -23.3482 2.00000 5 -14.1063 2.00000 6 -13.3634 2.00000 7 -12.6686 2.00000 8 -11.6299 2.00000 9 -10.5617 2.00000 10 -9.7324 2.00000 11 -9.4677 2.00000 12 -9.2722 2.00000 13 -9.0116 2.00000 14 -8.6146 2.00000 15 -8.4563 2.00000 16 -8.1883 2.00000 17 -7.9394 2.00000 18 -7.6523 2.00000 19 -7.1536 2.00000 20 -6.8208 2.00000 21 -6.7128 2.00000 22 -6.5318 2.00000 23 -6.4651 2.00004 24 -6.1427 2.04024 25 -5.9685 1.97665 26 -0.0398 0.00000 27 0.1507 0.00000 28 0.5440 0.00000 29 0.6372 0.00000 30 0.7603 0.00000 31 0.8756 0.00000 32 1.2557 0.00000 33 1.4289 0.00000 34 1.6226 0.00000 35 1.7270 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -90.4008684765 eV energy without entropy= -90.4218062838 energy(sigma->0) = -90.40784775 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.982 0.004 4.220 2 1.235 2.972 0.005 4.212 3 1.237 2.970 0.005 4.212 4 1.243 2.950 0.010 4.203 5 0.671 0.956 0.307 1.933 6 0.670 0.959 0.310 1.939 7 0.675 0.961 0.299 1.934 8 0.687 0.980 0.204 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 160.125 User time (sec): 159.297 System time (sec): 0.828 Elapsed time (sec): 160.366 Maximum memory used (kb): 888800. Average memory used (kb): N/A Minor page faults: 173786 Major page faults: 0 Voluntary context switches: 4044