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 07:11:01 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 0.258 0.478- 6 1.64 5 1.64 2 0.556 0.477 0.350- 6 1.64 8 1.65 3 0.323 0.373 0.679- 5 1.64 7 1.65 4 0.270 0.637 0.626- 18 0.97 7 1.65 5 0.327 0.250 0.570- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.597 0.338 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 0.540 0.641 0.360- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.330 0.122 0.644- 5 1.49 10 0.210 0.259 0.478- 5 1.49 11 0.665 0.250 0.327- 6 1.48 12 0.684 0.370 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 0.405 0.679 0.311- 8 1.49 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) 0.463241830 0.257737720 0.478416270 0.555951480 0.477295020 0.350026530 0.322748890 0.372913040 0.678699910 0.269834920 0.636912280 0.625855720 0.327082840 0.250429660 0.569660940 0.596597130 0.337534700 0.426227150 0.254265420 0.512572370 0.733477710 0.539589370 0.640786100 0.359861280 0.329898320 0.121845290 0.644404660 0.209649420 0.259461090 0.478330280 0.665014560 0.250403900 0.327494390 0.683606380 0.369663160 0.542991450 0.107669420 0.494037800 0.749963900 0.323082270 0.543249700 0.861884560 0.404712730 0.679288720 0.310885830 0.645282660 0.707202230 0.278029560 0.553825620 0.685439660 0.502716740 0.358032640 0.675745350 0.612130990 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) 0.46324183 0.25773772 0.47841627 0.55595148 0.47729502 0.35002653 0.32274889 0.37291304 0.67869991 0.26983492 0.63691228 0.62585572 0.32708284 0.25042966 0.56966094 0.59659713 0.33753470 0.42622715 0.25426542 0.51257237 0.73347771 0.53958937 0.64078610 0.35986128 0.32989832 0.12184529 0.64440466 0.20964942 0.25946109 0.47833028 0.66501456 0.25040390 0.32749439 0.68360638 0.36966316 0.54299145 0.10766942 0.49403780 0.74996390 0.32308227 0.54324970 0.86188456 0.40471273 0.67928872 0.31088583 0.64528266 0.70720223 0.27802956 0.55382562 0.68543966 0.50271674 0.35803264 0.67574535 0.61213099 position of ions in cartesian coordinates (Angst): 4.63241830 2.57737720 4.78416270 5.55951480 4.77295020 3.50026530 3.22748890 3.72913040 6.78699910 2.69834920 6.36912280 6.25855720 3.27082840 2.50429660 5.69660940 5.96597130 3.37534700 4.26227150 2.54265420 5.12572370 7.33477710 5.39589370 6.40786100 3.59861280 3.29898320 1.21845290 6.44404660 2.09649420 2.59461090 4.78330280 6.65014560 2.50403900 3.27494390 6.83606380 3.69663160 5.42991450 1.07669420 4.94037800 7.49963900 3.23082270 5.43249700 8.61884560 4.04712730 6.79288720 3.10885830 6.45282660 7.07202230 2.78029560 5.53825620 6.85439660 5.02716740 3.58032640 6.75745350 6.12130990 -------------------------------------------------------------------------------------------------------- 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 1336 Maximum index for augmentation-charges 4064 (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) : 0.3653789E+03 (-0.1429748E+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 = 834.09533176 -Hartree energ DENC = -2628.95873203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83121508 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00148553 eigenvalues EBANDS = -272.31524702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.37887132 eV energy without entropy = 365.37738579 energy(sigma->0) = 365.37837614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3621536E+03 (-0.3490856E+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 = 834.09533176 -Hartree energ DENC = -2628.95873203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83121508 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00242541 eigenvalues EBANDS = -634.46982775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.22523047 eV energy without entropy = 3.22280506 energy(sigma->0) = 3.22442200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9864149E+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 = 834.09533176 -Hartree energ DENC = -2628.95873203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83121508 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02089003 eigenvalues EBANDS = -733.12978544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41626261 eV energy without entropy = -95.43715263 energy(sigma->0) = -95.42322595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4798843E+01 (-0.4787219E+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 = 834.09533176 -Hartree energ DENC = -2628.95873203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83121508 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03083206 eigenvalues EBANDS = -737.93857012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21510526 eV energy without entropy = -100.24593732 energy(sigma->0) = -100.22538261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9599312E-01 (-0.9594621E-01) number of electron 49.9999975 magnetization augmentation part 2.6711231 magnetization Broyden mixing: rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01 rms(prec ) = 0.27292E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2628.95873203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83121508 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03040636 eigenvalues EBANDS = -738.03413754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31109838 eV energy without entropy = -100.34150473 energy(sigma->0) = -100.32123383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8618914E+01 (-0.3097939E+01) number of electron 49.9999978 magnetization augmentation part 2.1074397 magnetization Broyden mixing: rms(total) = 0.11662E+01 rms(broyden)= 0.11658E+01 rms(prec ) = 0.12984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 1.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2731.87792222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59876702 PAW double counting = 3101.72799883 -3040.13913984 entropy T*S EENTRO = 0.02293266 eigenvalues EBANDS = -631.75530396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69218455 eV energy without entropy = -91.71511721 energy(sigma->0) = -91.69982877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8024818E+00 (-0.1823266E+00) number of electron 49.9999979 magnetization augmentation part 2.0211063 magnetization Broyden mixing: rms(total) = 0.48395E+00 rms(broyden)= 0.48389E+00 rms(prec ) = 0.58917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 1.1410 1.3844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2757.84101276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67915216 PAW double counting = 4718.96456689 -4657.48277787 entropy T*S EENTRO = 0.02076344 eigenvalues EBANDS = -606.96087752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88970270 eV energy without entropy = -90.91046614 energy(sigma->0) = -90.89662385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3762779E+00 (-0.5529109E-01) number of electron 49.9999978 magnetization augmentation part 2.0442315 magnetization Broyden mixing: rms(total) = 0.16737E+00 rms(broyden)= 0.16735E+00 rms(prec ) = 0.22669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.2037 1.1008 1.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2772.68530963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91717202 PAW double counting = 5432.80117261 -5371.32029749 entropy T*S EENTRO = 0.01908893 eigenvalues EBANDS = -592.97573425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51342484 eV energy without entropy = -90.53251377 energy(sigma->0) = -90.51978782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8285291E-01 (-0.1330912E-01) number of electron 49.9999978 magnetization augmentation part 2.0474060 magnetization Broyden mixing: rms(total) = 0.42265E-01 rms(broyden)= 0.42242E-01 rms(prec ) = 0.83361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5352 2.3934 1.1071 1.1071 1.5331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2788.52221732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94551730 PAW double counting = 5739.62003870 -5678.19470995 entropy T*S EENTRO = 0.01827145 eigenvalues EBANDS = -578.02795507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43057193 eV energy without entropy = -90.44884338 energy(sigma->0) = -90.43666242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4590051E-02 (-0.4698427E-02) number of electron 49.9999978 magnetization augmentation part 2.0363145 magnetization Broyden mixing: rms(total) = 0.32070E-01 rms(broyden)= 0.32057E-01 rms(prec ) = 0.53517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 2.2926 2.2926 0.9198 1.1245 1.1245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2797.28574768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32025480 PAW double counting = 5776.95831965 -5715.54773081 entropy T*S EENTRO = 0.01774190 eigenvalues EBANDS = -569.61930271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42598188 eV energy without entropy = -90.44372378 energy(sigma->0) = -90.43189585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4004116E-02 (-0.7384748E-03) number of electron 49.9999978 magnetization augmentation part 2.0394549 magnetization Broyden mixing: rms(total) = 0.12450E-01 rms(broyden)= 0.12448E-01 rms(prec ) = 0.30737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5523 2.6704 1.9431 1.0093 1.2305 1.2303 1.2303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2797.93042277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25182281 PAW double counting = 5720.20016612 -5658.75486884 entropy T*S EENTRO = 0.01742022 eigenvalues EBANDS = -568.94458650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42998600 eV energy without entropy = -90.44740621 energy(sigma->0) = -90.43579274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3536570E-02 (-0.6887366E-03) number of electron 49.9999978 magnetization augmentation part 2.0437367 magnetization Broyden mixing: rms(total) = 0.13505E-01 rms(broyden)= 0.13496E-01 rms(prec ) = 0.23252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5075 2.6008 2.6008 0.9519 1.1200 1.1200 1.0795 1.0795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2800.33985580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32603827 PAW double counting = 5721.31160866 -5659.85475699 entropy T*S EENTRO = 0.01702767 eigenvalues EBANDS = -566.62406732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43352257 eV energy without entropy = -90.45055023 energy(sigma->0) = -90.43919845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2379894E-02 (-0.1723484E-03) number of electron 49.9999978 magnetization augmentation part 2.0416897 magnetization Broyden mixing: rms(total) = 0.74734E-02 rms(broyden)= 0.74716E-02 rms(prec ) = 0.14501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6324 3.2533 2.5731 1.9448 0.9251 1.0852 1.0852 1.0965 1.0965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2801.26599192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32205489 PAW double counting = 5706.35547495 -5644.89806183 entropy T*S EENTRO = 0.01699550 eigenvalues EBANDS = -565.69685700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43590246 eV energy without entropy = -90.45289796 energy(sigma->0) = -90.44156763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3122710E-02 (-0.1431892E-03) number of electron 49.9999978 magnetization augmentation part 2.0403057 magnetization Broyden mixing: rms(total) = 0.66980E-02 rms(broyden)= 0.66948E-02 rms(prec ) = 0.99492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7052 4.3629 2.4167 2.4167 1.1456 1.1456 1.0648 0.8880 0.9533 0.9533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2802.66835972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35548354 PAW double counting = 5714.87140392 -5653.41418246 entropy T*S EENTRO = 0.01683393 eigenvalues EBANDS = -564.33068734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43902517 eV energy without entropy = -90.45585910 energy(sigma->0) = -90.44463648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1724152E-02 (-0.3212236E-04) number of electron 49.9999978 magnetization augmentation part 2.0393705 magnetization Broyden mixing: rms(total) = 0.54353E-02 rms(broyden)= 0.54344E-02 rms(prec ) = 0.77051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7364 4.9437 2.5581 2.4543 1.0659 1.0659 1.2640 1.0827 1.0827 0.9235 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2803.19146371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37062462 PAW double counting = 5719.04808024 -5657.59333355 entropy T*S EENTRO = 0.01673050 eigenvalues EBANDS = -563.82187038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44074932 eV energy without entropy = -90.45747982 energy(sigma->0) = -90.44632615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1390572E-02 (-0.1031003E-03) number of electron 49.9999978 magnetization augmentation part 2.0416022 magnetization Broyden mixing: rms(total) = 0.36712E-02 rms(broyden)= 0.36654E-02 rms(prec ) = 0.51416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8539 6.0069 2.9162 2.5627 1.8185 1.0179 1.0179 1.1167 1.1167 0.9765 0.9765 0.8670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2803.09692622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35494749 PAW double counting = 5712.80509077 -5651.34578504 entropy T*S EENTRO = 0.01670220 eigenvalues EBANDS = -563.90665205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44213989 eV energy without entropy = -90.45884209 energy(sigma->0) = -90.44770729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7904869E-03 (-0.1344574E-04) number of electron 49.9999978 magnetization augmentation part 2.0416068 magnetization Broyden mixing: rms(total) = 0.32753E-02 rms(broyden)= 0.32751E-02 rms(prec ) = 0.40918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8778 6.5006 3.0918 2.3399 2.3399 1.0343 1.0343 1.1401 1.1401 1.0080 1.0080 1.0092 0.8871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2803.14131089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35277535 PAW double counting = 5713.62943156 -5652.17064607 entropy T*S EENTRO = 0.01672101 eigenvalues EBANDS = -563.86038429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44293038 eV energy without entropy = -90.45965139 energy(sigma->0) = -90.44850405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3227977E-03 (-0.1026754E-04) number of electron 49.9999978 magnetization augmentation part 2.0414432 magnetization Broyden mixing: rms(total) = 0.14839E-02 rms(broyden)= 0.14829E-02 rms(prec ) = 0.19063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9395 6.9653 3.5700 2.4674 2.3999 1.6962 1.0596 1.0596 1.1301 1.1301 0.9891 0.9891 0.8789 0.8789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2803.09623842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34898895 PAW double counting = 5714.55277779 -5653.09337531 entropy T*S EENTRO = 0.01670982 eigenvalues EBANDS = -563.90259897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44325318 eV energy without entropy = -90.45996299 energy(sigma->0) = -90.44882312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1542131E-03 (-0.6477696E-05) number of electron 49.9999978 magnetization augmentation part 2.0407741 magnetization Broyden mixing: rms(total) = 0.87373E-03 rms(broyden)= 0.87234E-03 rms(prec ) = 0.10872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9267 7.2059 3.9916 2.6494 2.1838 1.8362 1.0449 1.0449 1.1136 1.1136 1.0857 1.0857 0.9799 0.8430 0.7949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2803.15493708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35330233 PAW double counting = 5717.79287798 -5656.33455785 entropy T*S EENTRO = 0.01670204 eigenvalues EBANDS = -563.84727778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44340739 eV energy without entropy = -90.46010943 energy(sigma->0) = -90.44897474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3356055E-04 (-0.4488968E-06) number of electron 49.9999978 magnetization augmentation part 2.0407525 magnetization Broyden mixing: rms(total) = 0.93774E-03 rms(broyden)= 0.93765E-03 rms(prec ) = 0.11420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9576 7.5628 4.1223 2.5567 2.2919 2.2919 1.0772 1.0772 1.1275 1.1275 1.2870 1.1192 1.1192 0.9204 0.8420 0.8420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2803.15332528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35335343 PAW double counting = 5717.51939928 -5656.06119797 entropy T*S EENTRO = 0.01671250 eigenvalues EBANDS = -563.84886586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44344095 eV energy without entropy = -90.46015345 energy(sigma->0) = -90.44901178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.3888803E-04 (-0.7777986E-06) number of electron 49.9999978 magnetization augmentation part 2.0407810 magnetization Broyden mixing: rms(total) = 0.57694E-03 rms(broyden)= 0.57684E-03 rms(prec ) = 0.73334E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9276 7.5900 4.3115 2.7878 2.7878 2.1078 1.4371 1.0697 1.0697 1.0571 1.0571 1.1107 1.1107 0.9222 0.8339 0.8339 0.7540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2803.14143440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35300973 PAW double counting = 5716.17862096 -5654.72043187 entropy T*S EENTRO = 0.01671829 eigenvalues EBANDS = -563.86044551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44347984 eV energy without entropy = -90.46019813 energy(sigma->0) = -90.44905260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6895387E-05 (-0.6320186E-06) number of electron 49.9999978 magnetization augmentation part 2.0407810 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.09533176 -Hartree energ DENC = -2803.12842554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35225268 PAW double counting = 5715.79927892 -5654.34085703 entropy T*S EENTRO = 0.01670951 eigenvalues EBANDS = -563.87292824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44348674 eV energy without entropy = -90.46019624 energy(sigma->0) = -90.44905657 -------------------------------------------------------------------------------------------------------- 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 -79.6923 2 -79.7346 3 -79.6484 4 -79.6169 5 -93.1083 6 -93.1302 7 -92.9685 8 -92.9054 9 -39.6391 10 -39.6299 11 -39.6696 12 -39.6469 13 -39.6223 14 -39.5732 15 -39.8203 16 -39.8293 17 -39.9557 18 -43.8764 E-fermi : -5.8118 XC(G=0): -2.6598 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1952 2.00000 2 -24.0123 2.00000 3 -23.6758 2.00000 4 -23.3422 2.00000 5 -14.1163 2.00000 6 -13.3938 2.00000 7 -12.6493 2.00000 8 -11.6106 2.00000 9 -10.6071 2.00000 10 -9.7144 2.00000 11 -9.4631 2.00000 12 -9.2519 2.00000 13 -9.0469 2.00000 14 -8.6093 2.00000 15 -8.4571 2.00000 16 -8.2204 2.00000 17 -7.9303 2.00000 18 -7.7591 2.00000 19 -7.1504 2.00000 20 -6.8798 2.00000 21 -6.7512 2.00000 22 -6.5649 2.00000 23 -6.3353 2.00135 24 -6.2146 2.01526 25 -5.9730 1.98325 26 -0.0255 0.00000 27 0.0325 0.00000 28 0.5318 0.00000 29 0.6612 0.00000 30 0.7141 0.00000 31 1.0808 0.00000 32 1.3712 0.00000 33 1.4957 0.00000 34 1.6363 0.00000 35 1.6376 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1958 2.00000 2 -24.0128 2.00000 3 -23.6763 2.00000 4 -23.3427 2.00000 5 -14.1166 2.00000 6 -13.3941 2.00000 7 -12.6499 2.00000 8 -11.6109 2.00000 9 -10.6066 2.00000 10 -9.7141 2.00000 11 -9.4657 2.00000 12 -9.2522 2.00000 13 -9.0466 2.00000 14 -8.6097 2.00000 15 -8.4571 2.00000 16 -8.2200 2.00000 17 -7.9314 2.00000 18 -7.7598 2.00000 19 -7.1527 2.00000 20 -6.8816 2.00000 21 -6.7518 2.00000 22 -6.5660 2.00000 23 -6.3381 2.00126 24 -6.2087 2.01680 25 -5.9787 1.99676 26 0.0113 0.00000 27 0.1175 0.00000 28 0.5793 0.00000 29 0.6712 0.00000 30 0.7720 0.00000 31 0.9276 0.00000 32 1.2298 0.00000 33 1.4292 0.00000 34 1.6272 0.00000 35 1.6884 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -90.4434867352 eV energy without entropy= -90.4601962409 energy(sigma->0) = -90.44905657 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.215 4 1.245 2.944 0.010 4.200 5 0.670 0.956 0.308 1.935 6 0.670 0.957 0.308 1.936 7 0.675 0.960 0.299 1.934 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 0.152 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 0.151 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 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 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): 158.330 User time (sec): 156.986 System time (sec): 1.344 Elapsed time (sec): 158.550 Maximum memory used (kb): 886568. Average memory used (kb): N/A Minor page faults: 153541 Major page faults: 0 Voluntary context switches: 3952