vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 03:31:49 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 0.472 0.217 0.494- 6 1.64 5 1.64 2 0.566 0.453 0.400- 8 1.64 6 1.65 3 0.325 0.350 0.678- 7 1.64 5 1.65 4 0.374 0.580 0.542- 8 1.64 7 1.65 5 0.334 0.216 0.584- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.605 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.299 0.512 0.673- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.509 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.337 0.097 0.673- 5 1.49 10 0.218 0.213 0.490- 5 1.49 11 0.660 0.229 0.325- 6 1.48 12 0.704 0.304 0.556- 6 1.49 13 0.154 0.541 0.657- 7 1.49 14 0.355 0.570 0.798- 7 1.49 15 0.320 0.897 0.422- 18 0.74 16 0.473 0.678 0.332- 8 1.48 17 0.614 0.664 0.535- 8 1.49 18 0.294 0.855 0.477- 15 0.74 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) 0.471971550 0.216779970 0.494370880 0.566248060 0.452911690 0.400159500 0.324860650 0.350313780 0.677791580 0.373635440 0.579673920 0.542095410 0.333981760 0.215676180 0.583511460 0.604729400 0.299084040 0.444443240 0.298561310 0.512460510 0.672855060 0.509079440 0.598187710 0.451742740 0.336578110 0.096835210 0.672553220 0.218273570 0.212712440 0.489672880 0.659551820 0.229323730 0.325441890 0.703619130 0.303752540 0.555959880 0.153505680 0.540667010 0.657031550 0.354837830 0.570042810 0.797857240 0.320282950 0.896977150 0.421908190 0.472922130 0.677947030 0.332208920 0.613626220 0.664290900 0.534533180 0.293821050 0.854881310 0.476920960 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) 0.47197155 0.21677997 0.49437088 0.56624806 0.45291169 0.40015950 0.32486065 0.35031378 0.67779158 0.37363544 0.57967392 0.54209541 0.33398176 0.21567618 0.58351146 0.60472940 0.29908404 0.44444324 0.29856131 0.51246051 0.67285506 0.50907944 0.59818771 0.45174274 0.33657811 0.09683521 0.67255322 0.21827357 0.21271244 0.48967288 0.65955182 0.22932373 0.32544189 0.70361913 0.30375254 0.55595988 0.15350568 0.54066701 0.65703155 0.35483783 0.57004281 0.79785724 0.32028295 0.89697715 0.42190819 0.47292213 0.67794703 0.33220892 0.61362622 0.66429090 0.53453318 0.29382105 0.85488131 0.47692096 position of ions in cartesian coordinates (Angst): 4.71971550 2.16779970 4.94370880 5.66248060 4.52911690 4.00159500 3.24860650 3.50313780 6.77791580 3.73635440 5.79673920 5.42095410 3.33981760 2.15676180 5.83511460 6.04729400 2.99084040 4.44443240 2.98561310 5.12460510 6.72855060 5.09079440 5.98187710 4.51742740 3.36578110 0.96835210 6.72553220 2.18273570 2.12712440 4.89672880 6.59551820 2.29323730 3.25441890 7.03619130 3.03752540 5.55959880 1.53505680 5.40667010 6.57031550 3.54837830 5.70042810 7.97857240 3.20282950 8.96977150 4.21908190 4.72922130 6.77947030 3.32208920 6.13626220 6.64290900 5.34533180 2.93821050 8.54881310 4.76920960 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3743988E+03 (-0.1428284E+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 = 1072.02295490 -Hartree energ DENC = -2863.21257922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07299576 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01945383 eigenvalues EBANDS = -267.22886751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.39877574 eV energy without entropy = 374.37932192 energy(sigma->0) = 374.39229113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3710977E+03 (-0.3582433E+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 = 1072.02295490 -Hartree energ DENC = -2863.21257922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07299576 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145630 eigenvalues EBANDS = -638.30852797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.30111776 eV energy without entropy = 3.29966146 energy(sigma->0) = 3.30063233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1001278E+03 (-0.9979766E+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 = 1072.02295490 -Hartree energ DENC = -2863.21257922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07299576 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01453191 eigenvalues EBANDS = -738.44941809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.82669675 eV energy without entropy = -96.84122866 energy(sigma->0) = -96.83154072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4453399E+01 (-0.4443080E+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 = 1072.02295490 -Hartree energ DENC = -2863.21257922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07299576 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01839875 eigenvalues EBANDS = -742.90668384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28009566 eV energy without entropy = -101.29849441 energy(sigma->0) = -101.28622858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8621618E-01 (-0.8617669E-01) number of electron 49.9999938 magnetization augmentation part 2.7012682 magnetization Broyden mixing: rms(total) = 0.22721E+01 rms(broyden)= 0.22712E+01 rms(prec ) = 0.27760E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -2863.21257922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07299576 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01802343 eigenvalues EBANDS = -742.99252469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36631183 eV energy without entropy = -101.38433526 energy(sigma->0) = -101.37231964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8684916E+01 (-0.3098416E+01) number of electron 49.9999945 magnetization augmentation part 2.1324142 magnetization Broyden mixing: rms(total) = 0.11924E+01 rms(broyden)= 0.11921E+01 rms(prec ) = 0.13252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 1.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -2965.31771476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91935704 PAW double counting = 3157.04073832 -3095.43426755 entropy T*S EENTRO = 0.01719813 eigenvalues EBANDS = -637.56481273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68139546 eV energy without entropy = -92.69859359 energy(sigma->0) = -92.68712817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8748402E+00 (-0.1733357E+00) number of electron 49.9999946 magnetization augmentation part 2.0464907 magnetization Broyden mixing: rms(total) = 0.47962E+00 rms(broyden)= 0.47955E+00 rms(prec ) = 0.58366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.1121 1.4400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -2991.75394230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10683559 PAW double counting = 4875.96139985 -4814.48048461 entropy T*S EENTRO = 0.01517293 eigenvalues EBANDS = -612.31364287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80655531 eV energy without entropy = -91.82172824 energy(sigma->0) = -91.81161295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3776868E+00 (-0.5438027E-01) number of electron 49.9999947 magnetization augmentation part 2.0651425 magnetization Broyden mixing: rms(total) = 0.16319E+00 rms(broyden)= 0.16317E+00 rms(prec ) = 0.22232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1960 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3007.43429507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41415216 PAW double counting = 5644.63139792 -5583.16333495 entropy T*S EENTRO = 0.01390388 eigenvalues EBANDS = -597.54879859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42886856 eV energy without entropy = -91.44277244 energy(sigma->0) = -91.43350318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8217140E-01 (-0.1327548E-01) number of electron 49.9999947 magnetization augmentation part 2.0674648 magnetization Broyden mixing: rms(total) = 0.42491E-01 rms(broyden)= 0.42470E-01 rms(prec ) = 0.85610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5815 2.4337 1.0966 1.0966 1.6991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3023.21557899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41963975 PAW double counting = 5947.37072882 -5885.95551853 entropy T*S EENTRO = 0.01382155 eigenvalues EBANDS = -582.63789584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34669715 eV energy without entropy = -91.36051870 energy(sigma->0) = -91.35130434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8433085E-02 (-0.4485966E-02) number of electron 49.9999947 magnetization augmentation part 2.0567954 magnetization Broyden mixing: rms(total) = 0.30089E-01 rms(broyden)= 0.30077E-01 rms(prec ) = 0.53136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6435 2.4753 2.4753 0.9485 1.1592 1.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3033.11827170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80623953 PAW double counting = 5958.48258047 -5897.08244775 entropy T*S EENTRO = 0.01415415 eigenvalues EBANDS = -573.09862484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33826407 eV energy without entropy = -91.35241822 energy(sigma->0) = -91.34298212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4313377E-02 (-0.1225893E-02) number of electron 49.9999947 magnetization augmentation part 2.0637139 magnetization Broyden mixing: rms(total) = 0.13551E-01 rms(broyden)= 0.13543E-01 rms(prec ) = 0.29502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6483 2.7834 1.9132 1.9132 0.9527 1.1638 1.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3034.36068356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71713996 PAW double counting = 5880.01570120 -5818.56938850 entropy T*S EENTRO = 0.01410726 eigenvalues EBANDS = -571.81755991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34257745 eV energy without entropy = -91.35668471 energy(sigma->0) = -91.34727987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3091984E-02 (-0.2892011E-03) number of electron 49.9999947 magnetization augmentation part 2.0644603 magnetization Broyden mixing: rms(total) = 0.11304E-01 rms(broyden)= 0.11303E-01 rms(prec ) = 0.19638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7539 3.4860 2.5317 1.9975 0.9858 0.9858 1.1452 1.1452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3037.29775187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81186839 PAW double counting = 5895.47714937 -5834.02705042 entropy T*S EENTRO = 0.01403907 eigenvalues EBANDS = -568.98203006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34566943 eV energy without entropy = -91.35970850 energy(sigma->0) = -91.35034912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3589593E-02 (-0.1345338E-03) number of electron 49.9999947 magnetization augmentation part 2.0622636 magnetization Broyden mixing: rms(total) = 0.43447E-02 rms(broyden)= 0.43419E-02 rms(prec ) = 0.90340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8249 4.2490 2.5213 2.1830 0.9494 1.2557 1.1083 1.1663 1.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3038.91250519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82779416 PAW double counting = 5896.06938789 -5834.61994769 entropy T*S EENTRO = 0.01408850 eigenvalues EBANDS = -567.38618279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34925902 eV energy without entropy = -91.36334753 energy(sigma->0) = -91.35395519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3157617E-02 (-0.6481824E-04) number of electron 49.9999947 magnetization augmentation part 2.0614177 magnetization Broyden mixing: rms(total) = 0.36340E-02 rms(broyden)= 0.36315E-02 rms(prec ) = 0.59675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8928 5.3619 2.6581 2.3059 1.4383 0.9208 1.1037 1.1037 1.0713 1.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3039.59099265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83762560 PAW double counting = 5902.59764349 -5841.14980074 entropy T*S EENTRO = 0.01414904 eigenvalues EBANDS = -566.71914747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35241664 eV energy without entropy = -91.36656568 energy(sigma->0) = -91.35713299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1635714E-02 (-0.1505838E-04) number of electron 49.9999947 magnetization augmentation part 2.0610844 magnetization Broyden mixing: rms(total) = 0.34411E-02 rms(broyden)= 0.34407E-02 rms(prec ) = 0.48779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9782 6.2370 2.8195 2.3483 1.9672 1.1609 1.1609 0.9442 0.9442 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3039.77929068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83985324 PAW double counting = 5903.55325183 -5842.10658989 entropy T*S EENTRO = 0.01411989 eigenvalues EBANDS = -566.53350284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35405235 eV energy without entropy = -91.36817224 energy(sigma->0) = -91.35875898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1412162E-02 (-0.3221875E-04) number of electron 49.9999947 magnetization augmentation part 2.0623261 magnetization Broyden mixing: rms(total) = 0.16267E-02 rms(broyden)= 0.16242E-02 rms(prec ) = 0.24026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0276 6.9214 3.2299 2.5410 1.9870 1.3154 1.1542 1.1542 0.9517 0.9517 1.0485 1.0485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3039.63140046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82536442 PAW double counting = 5897.06631899 -5835.61696873 entropy T*S EENTRO = 0.01409468 eigenvalues EBANDS = -566.67097951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35546452 eV energy without entropy = -91.36955920 energy(sigma->0) = -91.36016274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4400977E-03 (-0.5580413E-05) number of electron 49.9999947 magnetization augmentation part 2.0623196 magnetization Broyden mixing: rms(total) = 0.12098E-02 rms(broyden)= 0.12095E-02 rms(prec ) = 0.15756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0353 7.0462 3.5368 2.6542 2.3144 1.6911 1.0905 1.0905 1.0933 1.0933 0.9496 0.9496 0.9143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3039.64625222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82589372 PAW double counting = 5897.78214589 -5836.33326401 entropy T*S EENTRO = 0.01411847 eigenvalues EBANDS = -566.65665256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35590461 eV energy without entropy = -91.37002309 energy(sigma->0) = -91.36061077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2479427E-03 (-0.4082187E-05) number of electron 49.9999947 magnetization augmentation part 2.0621772 magnetization Broyden mixing: rms(total) = 0.98080E-03 rms(broyden)= 0.98046E-03 rms(prec ) = 0.12049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0462 7.3405 4.1746 2.6705 2.3776 1.8168 1.1629 1.1629 1.0789 1.0789 0.9130 0.9130 0.9557 0.9557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3039.61956192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82469545 PAW double counting = 5897.67229283 -5836.22348390 entropy T*S EENTRO = 0.01412523 eigenvalues EBANDS = -566.68232634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35615256 eV energy without entropy = -91.37027779 energy(sigma->0) = -91.36086097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4431482E-04 (-0.7360364E-06) number of electron 49.9999947 magnetization augmentation part 2.0620030 magnetization Broyden mixing: rms(total) = 0.43178E-03 rms(broyden)= 0.43157E-03 rms(prec ) = 0.57369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0177 7.5256 4.2746 2.7134 2.3245 1.8683 1.0727 1.0727 1.1648 1.1648 1.1161 1.1161 0.9464 0.9442 0.9442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3039.63315781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82580060 PAW double counting = 5898.70638900 -5837.25796594 entropy T*S EENTRO = 0.01411888 eigenvalues EBANDS = -566.66948769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35619687 eV energy without entropy = -91.37031575 energy(sigma->0) = -91.36090316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.2978354E-04 (-0.8438053E-06) number of electron 49.9999947 magnetization augmentation part 2.0620288 magnetization Broyden mixing: rms(total) = 0.23997E-03 rms(broyden)= 0.23949E-03 rms(prec ) = 0.32518E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0155 7.7806 4.5558 2.6216 2.6216 1.8255 1.0272 1.0272 1.4485 1.1619 1.1619 1.1409 1.1409 0.9286 0.9286 0.8612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3039.62876501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82570977 PAW double counting = 5898.65210092 -5837.20361081 entropy T*S EENTRO = 0.01411087 eigenvalues EBANDS = -566.67387849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35622665 eV energy without entropy = -91.37033753 energy(sigma->0) = -91.36093028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1885895E-04 (-0.2584010E-06) number of electron 49.9999947 magnetization augmentation part 2.0620177 magnetization Broyden mixing: rms(total) = 0.25201E-03 rms(broyden)= 0.25198E-03 rms(prec ) = 0.32321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0060 7.8882 4.7053 2.6855 2.6855 1.8926 1.8926 1.0811 1.0811 1.0907 1.0907 1.1249 1.1249 0.9385 0.9385 0.9380 0.9380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3039.62594867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82561151 PAW double counting = 5898.79182805 -5837.34343676 entropy T*S EENTRO = 0.01411216 eigenvalues EBANDS = -566.67651790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35624551 eV energy without entropy = -91.37035768 energy(sigma->0) = -91.36094957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.6292748E-05 (-0.9303026E-07) number of electron 49.9999947 magnetization augmentation part 2.0620177 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.02295490 -Hartree energ DENC = -3039.62777039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82570395 PAW double counting = 5898.98331630 -5837.53496682 entropy T*S EENTRO = 0.01411515 eigenvalues EBANDS = -566.67475609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35625181 eV energy without entropy = -91.37036696 energy(sigma->0) = -91.36095686 -------------------------------------------------------------------------------------------------------- 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 -79.6937 2 -79.6823 3 -79.7606 4 -79.7223 5 -93.1575 6 -93.1243 7 -93.1958 8 -93.1054 9 -39.7026 10 -39.6607 11 -39.6774 12 -39.6204 13 -39.7369 14 -39.7363 15 -40.4723 16 -39.6710 17 -39.6307 18 -40.4778 E-fermi : -5.7159 XC(G=0): -2.5978 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3199 2.00000 2 -23.8018 2.00000 3 -23.7815 2.00000 4 -23.2412 2.00000 5 -14.2892 2.00000 6 -13.0966 2.00000 7 -13.0085 2.00000 8 -11.0591 2.00000 9 -10.2828 2.00000 10 -9.6636 2.00000 11 -9.4108 2.00000 12 -9.1829 2.00000 13 -9.1742 2.00000 14 -9.0266 2.00000 15 -8.7975 2.00000 16 -8.4922 2.00000 17 -8.1221 2.00000 18 -7.6795 2.00000 19 -7.6361 2.00000 20 -7.1652 2.00000 21 -6.9592 2.00000 22 -6.8494 2.00000 23 -6.2314 2.00163 24 -6.1727 2.00576 25 -5.8791 1.98810 26 0.1894 0.00000 27 0.3980 0.00000 28 0.5138 0.00000 29 0.5857 0.00000 30 0.7450 0.00000 31 1.2964 0.00000 32 1.4028 0.00000 33 1.5144 0.00000 34 1.5642 0.00000 35 1.7834 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3204 2.00000 2 -23.8023 2.00000 3 -23.7819 2.00000 4 -23.2417 2.00000 5 -14.2894 2.00000 6 -13.0971 2.00000 7 -13.0087 2.00000 8 -11.0596 2.00000 9 -10.2811 2.00000 10 -9.6658 2.00000 11 -9.4106 2.00000 12 -9.1836 2.00000 13 -9.1755 2.00000 14 -9.0270 2.00000 15 -8.7977 2.00000 16 -8.4927 2.00000 17 -8.1227 2.00000 18 -7.6801 2.00000 19 -7.6371 2.00000 20 -7.1664 2.00000 21 -6.9599 2.00000 22 -6.8505 2.00000 23 -6.2278 2.00177 24 -6.1735 2.00567 25 -5.8862 2.00420 26 0.3217 0.00000 27 0.3403 0.00000 28 0.5871 0.00000 29 0.6780 0.00000 30 0.7126 0.00000 31 0.9563 0.00000 32 1.4112 0.00000 33 1.5212 0.00000 34 1.6800 0.00000 35 1.7063 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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5.83511 0.040832 -0.041515 -0.068987 6.04729 2.99084 4.44443 0.042739 0.048670 -0.030942 2.98561 5.12461 6.72855 0.133232 0.144239 -0.207442 5.09079 5.98188 4.51743 0.102060 0.001440 -0.026979 3.36578 0.96835 6.72553 -0.002082 0.039782 0.017752 2.18274 2.12712 4.89673 -0.002335 -0.011304 0.014226 6.59552 2.29324 3.25442 -0.018350 0.017598 -0.007063 7.03619 3.03753 5.55960 0.001465 0.010058 0.001284 1.53506 5.40667 6.57032 -0.017273 -0.018287 0.036528 3.54838 5.70043 7.97857 -0.020122 -0.002801 0.007394 3.20283 8.96977 4.21908 0.112983 0.216940 -0.253286 4.72922 6.77947 3.32209 0.024193 -0.007888 -0.033152 6.13626 6.64291 5.34533 0.038385 0.035910 0.010441 2.93821 8.54881 4.76921 -0.130148 -0.174356 0.247860 ----------------------------------------------------------------------------------- total drift: -0.028732 -0.012583 0.009714 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3562518065 eV energy without entropy= -91.3703669604 energy(sigma->0) = -91.36095686 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.978 0.005 4.217 2 1.236 2.972 0.005 4.213 3 1.237 2.971 0.005 4.213 4 1.235 2.975 0.005 4.215 5 0.673 0.955 0.305 1.933 6 0.671 0.956 0.307 1.934 7 0.673 0.954 0.303 1.930 8 0.673 0.959 0.308 1.941 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.558 User time (sec): 156.702 System time (sec): 0.856 Elapsed time (sec): 158.092 Maximum memory used (kb): 892104. Average memory used (kb): N/A Minor page faults: 134584 Major page faults: 0 Voluntary context switches: 4137