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 06:43:04 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.463 0.257 0.478- 5 1.64 6 1.64 2 0.556 0.477 0.350- 6 1.64 8 1.65 3 0.323 0.373 0.678- 5 1.64 7 1.65 4 0.270 0.637 0.626- 18 0.97 7 1.65 5 0.327 0.251 0.569- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.539 0.641 0.360- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.330 0.122 0.644- 5 1.49 10 0.210 0.260 0.478- 5 1.49 11 0.665 0.250 0.328- 6 1.48 12 0.684 0.369 0.543- 6 1.49 13 0.108 0.494 0.750- 7 1.49 14 0.323 0.543 0.862- 7 1.49 15 0.404 0.679 0.312- 8 1.48 16 0.645 0.707 0.278- 8 1.49 17 0.554 0.685 0.503- 8 1.50 18 0.358 0.676 0.612- 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) 0.463295350 0.257474440 0.478312610 0.556145900 0.477201950 0.350179710 0.322857950 0.373270140 0.678139030 0.269606010 0.637221420 0.626258000 0.327146620 0.250537230 0.569355830 0.596755870 0.337389080 0.426290910 0.254392170 0.512728560 0.733467040 0.539287490 0.640673270 0.360014690 0.329613380 0.122151980 0.644384790 0.209763590 0.259506390 0.477987910 0.665170810 0.250406880 0.327519210 0.683663550 0.369474000 0.543084160 0.107856990 0.494010110 0.750145300 0.323317290 0.542944760 0.861896280 0.404444260 0.679107900 0.311525650 0.644756900 0.707256080 0.277871930 0.554122320 0.685406840 0.502837450 0.357889460 0.675756740 0.611787390 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) 0.46329535 0.25747444 0.47831261 0.55614590 0.47720195 0.35017971 0.32285795 0.37327014 0.67813903 0.26960601 0.63722142 0.62625800 0.32714662 0.25053723 0.56935583 0.59675587 0.33738908 0.42629091 0.25439217 0.51272856 0.73346704 0.53928749 0.64067327 0.36001469 0.32961338 0.12215198 0.64438479 0.20976359 0.25950639 0.47798791 0.66517081 0.25040688 0.32751921 0.68366355 0.36947400 0.54308416 0.10785699 0.49401011 0.75014530 0.32331729 0.54294476 0.86189628 0.40444426 0.67910790 0.31152565 0.64475690 0.70725608 0.27787193 0.55412232 0.68540684 0.50283745 0.35788946 0.67575674 0.61178739 position of ions in cartesian coordinates (Angst): 4.63295350 2.57474440 4.78312610 5.56145900 4.77201950 3.50179710 3.22857950 3.73270140 6.78139030 2.69606010 6.37221420 6.26258000 3.27146620 2.50537230 5.69355830 5.96755870 3.37389080 4.26290910 2.54392170 5.12728560 7.33467040 5.39287490 6.40673270 3.60014690 3.29613380 1.22151980 6.44384790 2.09763590 2.59506390 4.77987910 6.65170810 2.50406880 3.27519210 6.83663550 3.69474000 5.43084160 1.07856990 4.94010110 7.50145300 3.23317290 5.42944760 8.61896280 4.04444260 6.79107900 3.11525650 6.44756900 7.07256080 2.77871930 5.54122320 6.85406840 5.02837450 3.57889460 6.75756740 6.11787390 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 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) : 0.3654361E+03 (-0.1429783E+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 = 834.61141851 -Hartree energ DENC = -2629.38722022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83596391 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00141528 eigenvalues EBANDS = -272.35032503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.43607044 eV energy without entropy = 365.43465516 energy(sigma->0) = 365.43559868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3622145E+03 (-0.3491657E+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 = 834.61141851 -Hartree energ DENC = -2629.38722022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83596391 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00234274 eigenvalues EBANDS = -634.56572126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.22160167 eV energy without entropy = 3.21925893 energy(sigma->0) = 3.22082076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9864064E+02 (-0.9829570E+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 = 834.61141851 -Hartree energ DENC = -2629.38722022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83596391 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02085598 eigenvalues EBANDS = -733.22487662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41904045 eV energy without entropy = -95.43989643 energy(sigma->0) = -95.42599244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4799056E+01 (-0.4787332E+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 = 834.61141851 -Hartree energ DENC = -2629.38722022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83596391 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03071667 eigenvalues EBANDS = -738.03379374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21809688 eV energy without entropy = -100.24881355 energy(sigma->0) = -100.22833577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9600302E-01 (-0.9595606E-01) number of electron 49.9999960 magnetization augmentation part 2.6711635 magnetization Broyden mixing: rms(total) = 0.22198E+01 rms(broyden)= 0.22188E+01 rms(prec ) = 0.27300E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2629.38722022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83596391 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03028982 eigenvalues EBANDS = -738.12936991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31409989 eV energy without entropy = -100.34438972 energy(sigma->0) = -100.32419650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8621347E+01 (-0.3097896E+01) number of electron 49.9999966 magnetization augmentation part 2.1075893 magnetization Broyden mixing: rms(total) = 0.11666E+01 rms(broyden)= 0.11662E+01 rms(prec ) = 0.12988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 1.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2732.31528519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60445829 PAW double counting = 3103.00789642 -3041.41991313 entropy T*S EENTRO = 0.02286635 eigenvalues EBANDS = -631.83934497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69275252 eV energy without entropy = -91.71561888 energy(sigma->0) = -91.70037464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8038549E+00 (-0.1822486E+00) number of electron 49.9999967 magnetization augmentation part 2.0213078 magnetization Broyden mixing: rms(total) = 0.48401E+00 rms(broyden)= 0.48394E+00 rms(prec ) = 0.58920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2632 1.1405 1.3859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2758.29737571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68669002 PAW double counting = 4722.27461453 -4660.79437158 entropy T*S EENTRO = 0.02070143 eigenvalues EBANDS = -607.02572600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88889761 eV energy without entropy = -90.90959904 energy(sigma->0) = -90.89579809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3763495E+00 (-0.5538274E-01) number of electron 49.9999966 magnetization augmentation part 2.0443972 magnetization Broyden mixing: rms(total) = 0.16721E+00 rms(broyden)= 0.16720E+00 rms(prec ) = 0.22648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2035 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2773.15968472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92625633 PAW double counting = 5437.80746311 -5376.32848855 entropy T*S EENTRO = 0.01896936 eigenvalues EBANDS = -593.02363333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51254811 eV energy without entropy = -90.53151746 energy(sigma->0) = -90.51887122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8262908E-01 (-0.1328756E-01) number of electron 49.9999966 magnetization augmentation part 2.0475917 magnetization Broyden mixing: rms(total) = 0.42275E-01 rms(broyden)= 0.42253E-01 rms(prec ) = 0.83340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 2.3938 1.1073 1.1073 1.5333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2788.97958447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95337815 PAW double counting = 5744.74952889 -5683.32612024 entropy T*S EENTRO = 0.01813552 eigenvalues EBANDS = -578.09182658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42991902 eV energy without entropy = -90.44805454 energy(sigma->0) = -90.43596419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4581902E-02 (-0.4698027E-02) number of electron 49.9999966 magnetization augmentation part 2.0365007 magnetization Broyden mixing: rms(total) = 0.32081E-01 rms(broyden)= 0.32067E-01 rms(prec ) = 0.53511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 2.2915 2.2915 0.9200 1.1248 1.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2797.74205163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32829841 PAW double counting = 5782.45241470 -5721.04379411 entropy T*S EENTRO = 0.01761534 eigenvalues EBANDS = -569.68438954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42533712 eV energy without entropy = -90.44295246 energy(sigma->0) = -90.43120890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4010103E-02 (-0.7401904E-03) number of electron 49.9999966 magnetization augmentation part 2.0396629 magnetization Broyden mixing: rms(total) = 0.12398E-01 rms(broyden)= 0.12396E-01 rms(prec ) = 0.30700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5524 2.6695 1.9445 1.0080 1.2325 1.2301 1.2301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2798.37743748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25933776 PAW double counting = 5725.54158609 -5664.09820797 entropy T*S EENTRO = 0.01728308 eigenvalues EBANDS = -569.01847841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42934722 eV energy without entropy = -90.44663030 energy(sigma->0) = -90.43510825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3536549E-02 (-0.6902991E-03) number of electron 49.9999966 magnetization augmentation part 2.0439392 magnetization Broyden mixing: rms(total) = 0.13548E-01 rms(broyden)= 0.13539E-01 rms(prec ) = 0.23277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 2.6013 2.6013 0.9524 1.1208 1.1208 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2800.79289822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33380689 PAW double counting = 5726.70129836 -5665.24639267 entropy T*S EENTRO = 0.01688184 eigenvalues EBANDS = -566.69214967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43288377 eV energy without entropy = -90.44976561 energy(sigma->0) = -90.43851105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2376188E-02 (-0.1764797E-03) number of electron 49.9999966 magnetization augmentation part 2.0418411 magnetization Broyden mixing: rms(total) = 0.74755E-02 rms(broyden)= 0.74736E-02 rms(prec ) = 0.14492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6316 3.2509 2.5689 1.9448 0.9260 1.0850 1.0850 1.0961 1.0961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2801.72419302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33021138 PAW double counting = 5711.82220812 -5650.36683750 entropy T*S EENTRO = 0.01684805 eigenvalues EBANDS = -565.76006670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43525996 eV energy without entropy = -90.45210801 energy(sigma->0) = -90.44087598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3113087E-02 (-0.1423846E-03) number of electron 49.9999966 magnetization augmentation part 2.0404678 magnetization Broyden mixing: rms(total) = 0.67271E-02 rms(broyden)= 0.67240E-02 rms(prec ) = 0.99783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7051 4.3649 2.4160 2.4160 1.1460 1.1460 1.0654 0.8883 0.9518 0.9518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2803.12625840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36379732 PAW double counting = 5720.35470359 -5658.89951788 entropy T*S EENTRO = 0.01668174 eigenvalues EBANDS = -564.39434911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43837305 eV energy without entropy = -90.45505479 energy(sigma->0) = -90.44393363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1711508E-02 (-0.3174262E-04) number of electron 49.9999966 magnetization augmentation part 2.0395485 magnetization Broyden mixing: rms(total) = 0.54480E-02 rms(broyden)= 0.54471E-02 rms(prec ) = 0.77212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7357 4.9420 2.5477 2.4634 1.0649 1.0649 1.2665 1.0839 1.0839 0.9201 0.9201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2803.64667292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37874342 PAW double counting = 5724.38844094 -5662.93566749 entropy T*S EENTRO = 0.01657643 eigenvalues EBANDS = -563.88807463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44008455 eV energy without entropy = -90.45666098 energy(sigma->0) = -90.44561003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1398392E-02 (-0.1045733E-03) number of electron 49.9999966 magnetization augmentation part 2.0417985 magnetization Broyden mixing: rms(total) = 0.37100E-02 rms(broyden)= 0.37042E-02 rms(prec ) = 0.51841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8539 6.0084 2.9175 2.5626 1.8194 1.0171 1.0171 1.1155 1.1155 0.9759 0.9759 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2803.55137613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36298960 PAW double counting = 5718.15067611 -5656.69332958 entropy T*S EENTRO = 0.01654501 eigenvalues EBANDS = -563.97355765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44148295 eV energy without entropy = -90.45802795 energy(sigma->0) = -90.44699795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7849010E-03 (-0.1346249E-04) number of electron 49.9999966 magnetization augmentation part 2.0417930 magnetization Broyden mixing: rms(total) = 0.33043E-02 rms(broyden)= 0.33041E-02 rms(prec ) = 0.41249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8787 6.4982 3.0924 2.3441 2.3441 1.0351 1.0351 1.1405 1.1405 1.0069 1.0069 1.0134 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2803.59707084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36088876 PAW double counting = 5718.99287572 -5657.53607163 entropy T*S EENTRO = 0.01656327 eigenvalues EBANDS = -563.92602283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44226785 eV energy without entropy = -90.45883112 energy(sigma->0) = -90.44778894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3246831E-03 (-0.1043264E-04) number of electron 49.9999966 magnetization augmentation part 2.0416340 magnetization Broyden mixing: rms(total) = 0.15058E-02 rms(broyden)= 0.15047E-02 rms(prec ) = 0.19322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9413 6.9826 3.5880 2.5005 2.3535 1.6999 1.0594 1.0594 1.1298 1.1298 0.9869 0.9869 0.8803 0.8803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2803.55037981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35699447 PAW double counting = 5719.93020938 -5658.47276360 entropy T*S EENTRO = 0.01655291 eigenvalues EBANDS = -563.96977558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44259253 eV energy without entropy = -90.45914544 energy(sigma->0) = -90.44811017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1510781E-03 (-0.6615537E-05) number of electron 49.9999966 magnetization augmentation part 2.0409515 magnetization Broyden mixing: rms(total) = 0.88474E-03 rms(broyden)= 0.88333E-03 rms(prec ) = 0.11018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9249 7.1941 3.9817 2.6477 2.1719 1.8565 1.0453 1.0453 1.1131 1.1131 1.0834 1.0834 0.9791 0.8460 0.7875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2803.61210936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36150350 PAW double counting = 5723.23669211 -5661.78037760 entropy T*S EENTRO = 0.01654636 eigenvalues EBANDS = -563.91156831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44274361 eV energy without entropy = -90.45928997 energy(sigma->0) = -90.44825906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3477876E-04 (-0.4534067E-06) number of electron 49.9999966 magnetization augmentation part 2.0409289 magnetization Broyden mixing: rms(total) = 0.94644E-03 rms(broyden)= 0.94635E-03 rms(prec ) = 0.11523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9606 7.5643 4.1278 2.5432 2.3165 2.3165 1.0768 1.0768 1.3409 1.1242 1.1242 1.0992 1.0992 0.9204 0.8398 0.8398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2803.60979173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36152159 PAW double counting = 5722.94859134 -5661.49238595 entropy T*S EENTRO = 0.01655629 eigenvalues EBANDS = -563.91383962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44277839 eV energy without entropy = -90.45933467 energy(sigma->0) = -90.44829715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.3874696E-04 (-0.7892341E-06) number of electron 49.9999966 magnetization augmentation part 2.0409618 magnetization Broyden mixing: rms(total) = 0.57322E-03 rms(broyden)= 0.57311E-03 rms(prec ) = 0.72811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9269 7.5892 4.3006 2.7927 2.7927 2.1078 1.4539 1.0692 1.0692 1.0564 1.0564 1.1076 1.1076 0.9226 0.8273 0.8273 0.7492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2803.59686568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36110745 PAW double counting = 5721.58002263 -5660.12380993 entropy T*S EENTRO = 0.01656153 eigenvalues EBANDS = -563.92640284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44281713 eV energy without entropy = -90.45937866 energy(sigma->0) = -90.44833764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6588314E-05 (-0.6473268E-06) number of electron 49.9999966 magnetization augmentation part 2.0409618 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.61141851 -Hartree energ DENC = -2803.58405230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36035798 PAW double counting = 5721.20250583 -5659.74606103 entropy T*S EENTRO = 0.01655278 eigenvalues EBANDS = -563.93869669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44282372 eV energy without entropy = -90.45937650 energy(sigma->0) = -90.44834132 -------------------------------------------------------------------------------------------------------- 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 -79.6944 2 -79.7378 3 -79.6423 4 -79.6216 5 -93.1019 6 -93.1341 7 -92.9624 8 -92.9093 9 -39.6345 10 -39.6253 11 -39.6761 12 -39.6531 13 -39.6165 14 -39.5700 15 -39.8410 16 -39.8240 17 -39.9557 18 -43.8731 E-fermi : -5.8088 XC(G=0): -2.6595 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1972 2.00000 2 -24.0162 2.00000 3 -23.6759 2.00000 4 -23.3408 2.00000 5 -14.1174 2.00000 6 -13.3959 2.00000 7 -12.6536 2.00000 8 -11.6136 2.00000 9 -10.6103 2.00000 10 -9.7132 2.00000 11 -9.4648 2.00000 12 -9.2519 2.00000 13 -9.0462 2.00000 14 -8.6095 2.00000 15 -8.4557 2.00000 16 -8.2250 2.00000 17 -7.9313 2.00000 18 -7.7611 2.00000 19 -7.1518 2.00000 20 -6.8844 2.00000 21 -6.7559 2.00000 22 -6.5664 2.00000 23 -6.3354 2.00125 24 -6.2137 2.01476 25 -5.9703 1.98385 26 -0.0268 0.00000 27 0.0317 0.00000 28 0.5317 0.00000 29 0.6611 0.00000 30 0.7176 0.00000 31 1.0804 0.00000 32 1.3716 0.00000 33 1.4930 0.00000 34 1.6352 0.00000 35 1.6390 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1978 2.00000 2 -24.0167 2.00000 3 -23.6764 2.00000 4 -23.3412 2.00000 5 -14.1177 2.00000 6 -13.3962 2.00000 7 -12.6542 2.00000 8 -11.6139 2.00000 9 -10.6098 2.00000 10 -9.7129 2.00000 11 -9.4674 2.00000 12 -9.2523 2.00000 13 -9.0460 2.00000 14 -8.6099 2.00000 15 -8.4558 2.00000 16 -8.2246 2.00000 17 -7.9323 2.00000 18 -7.7619 2.00000 19 -7.1540 2.00000 20 -6.8862 2.00000 21 -6.7564 2.00000 22 -6.5675 2.00000 23 -6.3381 2.00117 24 -6.2078 2.01625 25 -5.9759 1.99718 26 0.0079 0.00000 27 0.1187 0.00000 28 0.5804 0.00000 29 0.6710 0.00000 30 0.7753 0.00000 31 0.9272 0.00000 32 1.2294 0.00000 33 1.4268 0.00000 34 1.6267 0.00000 35 1.6893 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -90.4428237217 eV energy without entropy= -90.4593765024 energy(sigma->0) = -90.44834132 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.979 0.005 4.218 2 1.234 2.974 0.005 4.213 3 1.235 2.975 0.005 4.215 4 1.245 2.944 0.010 4.200 5 0.671 0.957 0.309 1.937 6 0.670 0.957 0.308 1.935 7 0.675 0.961 0.300 1.936 8 0.687 0.977 0.204 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.152 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 160.153 User time (sec): 158.885 System time (sec): 1.268 Elapsed time (sec): 160.482 Maximum memory used (kb): 889816. Average memory used (kb): N/A Minor page faults: 148369 Major page faults: 0 Voluntary context switches: 4191