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 02:52:23 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 0.467 0.248 0.475- 6 1.64 5 1.64 2 0.555 0.476 0.360- 6 1.64 8 1.64 3 0.329 0.379 0.665- 5 1.64 7 1.65 4 0.268 0.644 0.626- 18 0.97 7 1.65 5 0.328 0.250 0.563- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.334 0.429- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.260 0.515 0.728- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.534 0.639 0.368- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.323 0.125 0.644- 5 1.49 10 0.212 0.260 0.469- 5 1.49 11 0.669 0.253 0.326- 6 1.49 12 0.683 0.362 0.548- 6 1.49 13 0.114 0.492 0.749- 7 1.49 14 0.334 0.541 0.855- 7 1.49 15 0.394 0.673 0.333- 8 1.49 16 0.629 0.706 0.275- 8 1.49 17 0.562 0.688 0.508- 8 1.50 18 0.353 0.689 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) 0.466674710 0.247660580 0.475435570 0.554542660 0.476090510 0.359901680 0.328612350 0.378845210 0.664862140 0.267695990 0.643532820 0.625836600 0.327581280 0.250234410 0.562932010 0.598464160 0.333661790 0.428571470 0.259613920 0.514508090 0.728116280 0.534297640 0.639051500 0.368399230 0.322656710 0.125290260 0.643613120 0.211883170 0.259938590 0.469438620 0.669350230 0.253052500 0.325713850 0.683313390 0.362060540 0.547830070 0.113955160 0.491973670 0.749396340 0.333746980 0.541137270 0.854505420 0.393652100 0.672661960 0.332717880 0.628955250 0.705816750 0.274572230 0.562240970 0.688413150 0.507677540 0.352849380 0.688588350 0.611537910 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) 0.46667471 0.24766058 0.47543557 0.55454266 0.47609051 0.35990168 0.32861235 0.37884521 0.66486214 0.26769599 0.64353282 0.62583660 0.32758128 0.25023441 0.56293201 0.59846416 0.33366179 0.42857147 0.25961392 0.51450809 0.72811628 0.53429764 0.63905150 0.36839923 0.32265671 0.12529026 0.64361312 0.21188317 0.25993859 0.46943862 0.66935023 0.25305250 0.32571385 0.68331339 0.36206054 0.54783007 0.11395516 0.49197367 0.74939634 0.33374698 0.54113727 0.85450542 0.39365210 0.67266196 0.33271788 0.62895525 0.70581675 0.27457223 0.56224097 0.68841315 0.50767754 0.35284938 0.68858835 0.61153791 position of ions in cartesian coordinates (Angst): 4.66674710 2.47660580 4.75435570 5.54542660 4.76090510 3.59901680 3.28612350 3.78845210 6.64862140 2.67695990 6.43532820 6.25836600 3.27581280 2.50234410 5.62932010 5.98464160 3.33661790 4.28571470 2.59613920 5.14508090 7.28116280 5.34297640 6.39051500 3.68399230 3.22656710 1.25290260 6.43613120 2.11883170 2.59938590 4.69438620 6.69350230 2.53052500 3.25713850 6.83313390 3.62060540 5.47830070 1.13955160 4.91973670 7.49396340 3.33746980 5.41137270 8.54505420 3.93652100 6.72661960 3.32717880 6.28955250 7.05816750 2.74572230 5.62240970 6.88413150 5.07677540 3.52849380 6.88588350 6.11537910 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1344 Maximum index for augmentation-charges 4058 (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) : 0.3658303E+03 (-0.1429647E+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 = 853.60288080 -Hartree energ DENC = -2648.48584037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84223028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00311001 eigenvalues EBANDS = -271.85070644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.83027226 eV energy without entropy = 365.83338227 energy(sigma->0) = 365.83130893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.3625616E+03 (-0.3495151E+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 = 853.60288080 -Hartree energ DENC = -2648.48584037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84223028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00319545 eigenvalues EBANDS = -634.41866084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.26862332 eV energy without entropy = 3.26542787 energy(sigma->0) = 3.26755817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9890526E+02 (-0.9855853E+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 = 853.60288080 -Hartree energ DENC = -2648.48584037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84223028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02111406 eigenvalues EBANDS = -733.34183741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63663464 eV energy without entropy = -95.65774870 energy(sigma->0) = -95.64367266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4564958E+01 (-0.4554325E+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 = 853.60288080 -Hartree energ DENC = -2648.48584037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84223028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02857908 eigenvalues EBANDS = -737.91426059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20159280 eV energy without entropy = -100.23017188 energy(sigma->0) = -100.21111916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9070305E-01 (-0.9065550E-01) number of electron 49.9999890 magnetization augmentation part 2.6723902 magnetization Broyden mixing: rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01 rms(prec ) = 0.27296E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2648.48584037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84223028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02812214 eigenvalues EBANDS = -738.00450669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29229584 eV energy without entropy = -100.32041798 energy(sigma->0) = -100.30166989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8614934E+01 (-0.3113010E+01) number of electron 49.9999908 magnetization augmentation part 2.1081961 magnetization Broyden mixing: rms(total) = 0.11650E+01 rms(broyden)= 0.11646E+01 rms(prec ) = 0.12972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 1.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2751.40343056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60392057 PAW double counting = 3102.30395943 -3040.71668872 entropy T*S EENTRO = 0.02055163 eigenvalues EBANDS = -631.72370569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67736135 eV energy without entropy = -91.69791297 energy(sigma->0) = -91.68421189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8001852E+00 (-0.1823157E+00) number of electron 49.9999911 magnetization augmentation part 2.0223459 magnetization Broyden mixing: rms(total) = 0.48382E+00 rms(broyden)= 0.48375E+00 rms(prec ) = 0.58921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 1.1396 1.3871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2777.31839976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67713571 PAW double counting = 4716.87166035 -4655.39187329 entropy T*S EENTRO = 0.01876658 eigenvalues EBANDS = -606.97249774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87717616 eV energy without entropy = -90.89594274 energy(sigma->0) = -90.88343169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3767692E+00 (-0.5537740E-01) number of electron 49.9999910 magnetization augmentation part 2.0453691 magnetization Broyden mixing: rms(total) = 0.16717E+00 rms(broyden)= 0.16716E+00 rms(prec ) = 0.22676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2068 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2792.24136068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91701852 PAW double counting = 5432.96785700 -5371.48991079 entropy T*S EENTRO = 0.01789937 eigenvalues EBANDS = -592.90994237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50040695 eV energy without entropy = -90.51830631 energy(sigma->0) = -90.50637340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8306028E-01 (-0.1352068E-01) number of electron 49.9999910 magnetization augmentation part 2.0484601 magnetization Broyden mixing: rms(total) = 0.42392E-01 rms(broyden)= 0.42369E-01 rms(prec ) = 0.83712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 2.3819 1.1062 1.1062 1.5187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2808.14557943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94564636 PAW double counting = 5741.18275249 -5679.76079694 entropy T*S EENTRO = 0.01744275 eigenvalues EBANDS = -577.89484390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41734667 eV energy without entropy = -90.43478942 energy(sigma->0) = -90.42316092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4858674E-02 (-0.4603841E-02) number of electron 49.9999910 magnetization augmentation part 2.0375139 magnetization Broyden mixing: rms(total) = 0.31650E-01 rms(broyden)= 0.31637E-01 rms(prec ) = 0.53255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 2.2892 2.2892 0.9129 1.1188 1.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2816.85944329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31381858 PAW double counting = 5776.38846534 -5714.98088159 entropy T*S EENTRO = 0.01706368 eigenvalues EBANDS = -569.52954272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41248800 eV energy without entropy = -90.42955167 energy(sigma->0) = -90.41817589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3895873E-02 (-0.6726113E-03) number of electron 49.9999910 magnetization augmentation part 2.0399642 magnetization Broyden mixing: rms(total) = 0.13379E-01 rms(broyden)= 0.13377E-01 rms(prec ) = 0.31520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5515 2.6773 1.9394 1.0236 1.1918 1.2384 1.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2817.70346723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25840622 PAW double counting = 5723.28671262 -5661.84632343 entropy T*S EENTRO = 0.01688568 eigenvalues EBANDS = -568.66662973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41638387 eV energy without entropy = -90.43326954 energy(sigma->0) = -90.42201243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3641749E-02 (-0.7136361E-03) number of electron 49.9999910 magnetization augmentation part 2.0446139 magnetization Broyden mixing: rms(total) = 0.13278E-01 rms(broyden)= 0.13267E-01 rms(prec ) = 0.23074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 2.6309 2.5825 0.9535 1.1223 1.1223 1.0909 1.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2820.06833379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32756064 PAW double counting = 5721.56987280 -5660.11618384 entropy T*S EENTRO = 0.01664952 eigenvalues EBANDS = -566.38762295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42002562 eV energy without entropy = -90.43667514 energy(sigma->0) = -90.42557546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2511973E-02 (-0.1632217E-03) number of electron 49.9999910 magnetization augmentation part 2.0429539 magnetization Broyden mixing: rms(total) = 0.74354E-02 rms(broyden)= 0.74339E-02 rms(prec ) = 0.14423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6424 3.3067 2.5566 1.9915 0.9263 1.0867 1.0867 1.0925 1.0925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2820.96483278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31911569 PAW double counting = 5704.63399264 -5643.17927612 entropy T*S EENTRO = 0.01663729 eigenvalues EBANDS = -565.48620631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42253759 eV energy without entropy = -90.43917488 energy(sigma->0) = -90.42808335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2966730E-02 (-0.1378789E-03) number of electron 49.9999910 magnetization augmentation part 2.0415745 magnetization Broyden mixing: rms(total) = 0.61890E-02 rms(broyden)= 0.61857E-02 rms(prec ) = 0.95216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7119 4.3822 2.4854 2.3469 1.1424 1.1424 1.0691 0.8968 0.9709 0.9709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2822.35856683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35248123 PAW double counting = 5713.67553331 -5652.22140558 entropy T*S EENTRO = 0.01653548 eigenvalues EBANDS = -564.12811392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42550432 eV energy without entropy = -90.44203980 energy(sigma->0) = -90.43101615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1905189E-02 (-0.3654827E-04) number of electron 49.9999910 magnetization augmentation part 2.0405126 magnetization Broyden mixing: rms(total) = 0.49949E-02 rms(broyden)= 0.49938E-02 rms(prec ) = 0.71934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7549 5.0250 2.6115 2.4155 1.0706 1.0706 1.3583 1.0635 1.0635 0.9351 0.9351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2822.89922071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36787595 PAW double counting = 5718.63369929 -5657.18243260 entropy T*S EENTRO = 0.01646243 eigenvalues EBANDS = -563.60182587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42740951 eV energy without entropy = -90.44387194 energy(sigma->0) = -90.43289699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1367269E-02 (-0.8851761E-04) number of electron 49.9999910 magnetization augmentation part 2.0426153 magnetization Broyden mixing: rms(total) = 0.35464E-02 rms(broyden)= 0.35413E-02 rms(prec ) = 0.49580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8709 6.0124 3.0012 2.5797 1.8232 1.0152 1.0152 1.1296 1.1296 1.0452 0.9630 0.8656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2822.82321674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35315822 PAW double counting = 5712.95550175 -5651.49954226 entropy T*S EENTRO = 0.01644328 eigenvalues EBANDS = -563.66915302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42877678 eV energy without entropy = -90.44522006 energy(sigma->0) = -90.43425787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.7746850E-03 (-0.1312542E-04) number of electron 49.9999910 magnetization augmentation part 2.0426456 magnetization Broyden mixing: rms(total) = 0.28273E-02 rms(broyden)= 0.28271E-02 rms(prec ) = 0.35561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8760 6.4995 3.0577 2.3392 2.3392 1.0334 1.0334 1.1365 1.1365 1.0281 1.0281 1.0061 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2822.87261149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35141828 PAW double counting = 5714.17199156 -5652.71630161 entropy T*S EENTRO = 0.01645649 eigenvalues EBANDS = -563.61853670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42955146 eV energy without entropy = -90.44600795 energy(sigma->0) = -90.43503696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2784987E-03 (-0.1029001E-04) number of electron 49.9999910 magnetization augmentation part 2.0424089 magnetization Broyden mixing: rms(total) = 0.11151E-02 rms(broyden)= 0.11137E-02 rms(prec ) = 0.14733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9398 6.9479 3.4939 2.4620 2.4620 1.6741 1.0509 1.0509 1.1479 1.1479 1.0115 1.0115 0.8789 0.8789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2822.82858149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34821726 PAW double counting = 5714.62382574 -5653.16775318 entropy T*S EENTRO = 0.01644741 eigenvalues EBANDS = -563.66001771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42982996 eV energy without entropy = -90.44627737 energy(sigma->0) = -90.43531243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1585425E-03 (-0.4248252E-05) number of electron 49.9999910 magnetization augmentation part 2.0418791 magnetization Broyden mixing: rms(total) = 0.72223E-03 rms(broyden)= 0.72130E-03 rms(prec ) = 0.90842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9351 7.2301 4.0601 2.6574 2.2409 1.8069 1.0342 1.0342 1.1191 1.1191 1.0817 1.0817 0.9703 0.8281 0.8281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2822.87158483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35141107 PAW double counting = 5717.13429195 -5655.67906403 entropy T*S EENTRO = 0.01643431 eigenvalues EBANDS = -563.61950897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42998850 eV energy without entropy = -90.44642281 energy(sigma->0) = -90.43546661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2849359E-04 (-0.3175884E-06) number of electron 49.9999910 magnetization augmentation part 2.0418608 magnetization Broyden mixing: rms(total) = 0.79345E-03 rms(broyden)= 0.79337E-03 rms(prec ) = 0.97132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9538 7.5854 4.1244 2.5510 2.1971 2.1971 1.0642 1.0642 1.1656 1.1656 1.2396 1.1619 1.1619 0.8891 0.8701 0.8701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2822.87337477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35153303 PAW double counting = 5717.02377404 -5655.56861373 entropy T*S EENTRO = 0.01644187 eigenvalues EBANDS = -563.61780945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43001700 eV energy without entropy = -90.44645887 energy(sigma->0) = -90.43549762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.3878588E-04 (-0.6946883E-06) number of electron 49.9999910 magnetization augmentation part 2.0419090 magnetization Broyden mixing: rms(total) = 0.48336E-03 rms(broyden)= 0.48326E-03 rms(prec ) = 0.61782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9512 7.6626 4.4740 2.7681 2.7681 2.1890 1.5118 1.0476 1.0476 1.0729 1.0729 1.0909 1.0909 0.8604 0.8604 0.9033 0.7981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2822.86150005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35119369 PAW double counting = 5715.79499765 -5654.33986238 entropy T*S EENTRO = 0.01644773 eigenvalues EBANDS = -563.62936442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43005578 eV energy without entropy = -90.44650352 energy(sigma->0) = -90.43553836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9764909E-05 (-0.5416717E-06) number of electron 49.9999910 magnetization augmentation part 2.0419090 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.60288080 -Hartree energ DENC = -2822.85058541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35060509 PAW double counting = 5715.42225918 -5653.96694029 entropy T*S EENTRO = 0.01644169 eigenvalues EBANDS = -563.63987782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43006555 eV energy without entropy = -90.44650724 energy(sigma->0) = -90.43554611 -------------------------------------------------------------------------------------------------------- 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 -79.6664 2 -79.7331 3 -79.6503 4 -79.6278 5 -93.1182 6 -93.1218 7 -92.9706 8 -92.8870 9 -39.6521 10 -39.6504 11 -39.6605 12 -39.6370 13 -39.6084 14 -39.5651 15 -39.7887 16 -39.8091 17 -39.9213 18 -43.8901 E-fermi : -5.7965 XC(G=0): -2.6561 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1969 2.00000 2 -24.0104 2.00000 3 -23.6730 2.00000 4 -23.3286 2.00000 5 -14.0951 2.00000 6 -13.4333 2.00000 7 -12.6439 2.00000 8 -11.6022 2.00000 9 -10.5896 2.00000 10 -9.7425 2.00000 11 -9.4503 2.00000 12 -9.2669 2.00000 13 -9.0192 2.00000 14 -8.6005 2.00000 15 -8.4574 2.00000 16 -8.2199 2.00000 17 -7.9164 2.00000 18 -7.7350 2.00000 19 -7.1219 2.00000 20 -6.9178 2.00000 21 -6.7319 2.00000 22 -6.5632 2.00000 23 -6.3333 2.00098 24 -6.2013 2.01478 25 -5.9584 1.98492 26 -0.0104 0.00000 27 0.0298 0.00000 28 0.5377 0.00000 29 0.6428 0.00000 30 0.7242 0.00000 31 1.1030 0.00000 32 1.3704 0.00000 33 1.4903 0.00000 34 1.6293 0.00000 35 1.6581 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1974 2.00000 2 -24.0109 2.00000 3 -23.6734 2.00000 4 -23.3291 2.00000 5 -14.0953 2.00000 6 -13.4336 2.00000 7 -12.6444 2.00000 8 -11.6025 2.00000 9 -10.5892 2.00000 10 -9.7422 2.00000 11 -9.4527 2.00000 12 -9.2675 2.00000 13 -9.0191 2.00000 14 -8.6009 2.00000 15 -8.4573 2.00000 16 -8.2197 2.00000 17 -7.9175 2.00000 18 -7.7356 2.00000 19 -7.1243 2.00000 20 -6.9196 2.00000 21 -6.7325 2.00000 22 -6.5641 2.00000 23 -6.3356 2.00092 24 -6.1963 2.01604 25 -5.9631 1.99617 26 0.0113 0.00000 27 0.1437 0.00000 28 0.5728 0.00000 29 0.6652 0.00000 30 0.7649 0.00000 31 0.9241 0.00000 32 1.2520 0.00000 33 1.4274 0.00000 34 1.6318 0.00000 35 1.6905 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.305E+02 0.177E+03 0.581E+02 0.319E+02 -.194E+03 -.660E+02 -.146E+01 0.173E+02 0.791E+01 -.361E-03 -.720E-03 0.233E-03 -.568E+02 -.397E+02 0.138E+03 0.522E+02 0.350E+02 -.154E+03 0.454E+01 0.473E+01 0.156E+02 0.612E-03 0.309E-03 -.106E-02 0.131E+02 0.496E+02 -.126E+03 0.411E+00 -.505E+02 0.134E+03 -.136E+02 0.880E+00 -.831E+01 -.371E-03 -.333E-03 0.269E-03 0.107E+03 -.161E+03 0.203E+02 -.141E+03 0.168E+03 -.348E+02 0.340E+02 -.711E+01 0.143E+02 -.128E-02 0.893E-03 0.322E-03 0.114E+03 0.133E+03 -.131E+00 -.116E+03 -.135E+03 -.419E-01 0.280E+01 0.216E+01 0.183E+00 -.695E-03 -.672E-03 0.232E-03 -.160E+03 0.649E+02 0.176E+02 0.163E+03 -.658E+02 -.169E+02 -.356E+01 0.909E+00 -.745E+00 0.561E-03 0.274E-03 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--------------------------------------------------- free energy TOTEN = -90.4300655488 eV energy without entropy= -90.4465072364 energy(sigma->0) = -90.43554611 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.233 2.977 0.005 4.215 3 1.235 2.976 0.004 4.215 4 1.245 2.946 0.010 4.201 5 0.671 0.956 0.306 1.933 6 0.671 0.956 0.308 1.934 7 0.674 0.960 0.301 1.935 8 0.686 0.977 0.205 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 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 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.296 User time (sec): 158.464 System time (sec): 0.832 Elapsed time (sec): 159.427 Maximum memory used (kb): 890616. Average memory used (kb): N/A Minor page faults: 157353 Major page faults: 0 Voluntary context switches: 2663