vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:06:19 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 0.464 0.256 0.478- 6 1.64 5 1.64 2 0.556 0.477 0.351- 6 1.64 8 1.65 3 0.324 0.375 0.676- 5 1.64 7 1.65 4 0.269 0.639 0.627- 18 0.97 7 1.65 5 0.327 0.251 0.568- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.255 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.539 0.640 0.361- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.328 0.123 0.644- 5 1.48 10 0.210 0.259 0.477- 5 1.49 11 0.666 0.250 0.328- 6 1.48 12 0.684 0.368 0.544- 6 1.49 13 0.109 0.494 0.751- 7 1.48 14 0.325 0.542 0.862- 7 1.49 15 0.403 0.678 0.315- 8 1.49 16 0.642 0.707 0.277- 8 1.49 17 0.555 0.685 0.504- 8 1.50 18 0.357 0.677 0.611- 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) 0.463979900 0.256194100 0.477686380 0.556394460 0.476907020 0.351363140 0.323753820 0.374832810 0.675687160 0.269001020 0.638732310 0.627098540 0.327332420 0.251021760 0.568132930 0.597067170 0.336770870 0.426616340 0.255146740 0.512872030 0.733202540 0.538849710 0.640207760 0.361164640 0.328355390 0.123475070 0.644115560 0.210332080 0.259442480 0.476504960 0.665848820 0.250407590 0.327767400 0.683807510 0.368213190 0.543527030 0.108898680 0.494182970 0.750718760 0.324568010 0.541790700 0.861544630 0.402652930 0.678401250 0.314720960 0.641863130 0.707305400 0.277086540 0.555297920 0.685124080 0.503558360 0.356936230 0.676636440 0.610562000 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) 0.46397990 0.25619410 0.47768638 0.55639446 0.47690702 0.35136314 0.32375382 0.37483281 0.67568716 0.26900102 0.63873231 0.62709854 0.32733242 0.25102176 0.56813293 0.59706717 0.33677087 0.42661634 0.25514674 0.51287203 0.73320254 0.53884971 0.64020776 0.36116464 0.32835539 0.12347507 0.64411556 0.21033208 0.25944248 0.47650496 0.66584882 0.25040759 0.32776740 0.68380751 0.36821319 0.54352703 0.10889868 0.49418297 0.75071876 0.32456801 0.54179070 0.86154463 0.40265293 0.67840125 0.31472096 0.64186313 0.70730540 0.27708654 0.55529792 0.68512408 0.50355836 0.35693623 0.67663644 0.61056200 position of ions in cartesian coordinates (Angst): 4.63979900 2.56194100 4.77686380 5.56394460 4.76907020 3.51363140 3.23753820 3.74832810 6.75687160 2.69001020 6.38732310 6.27098540 3.27332420 2.51021760 5.68132930 5.97067170 3.36770870 4.26616340 2.55146740 5.12872030 7.33202540 5.38849710 6.40207760 3.61164640 3.28355390 1.23475070 6.44115560 2.10332080 2.59442480 4.76504960 6.65848820 2.50407590 3.27767400 6.83807510 3.68213190 5.43527030 1.08898680 4.94182970 7.50718760 3.24568010 5.41790700 8.61544630 4.02652930 6.78401250 3.14720960 6.41863130 7.07305400 2.77086540 5.55297920 6.85124080 5.03558360 3.56936230 6.76636440 6.10562000 -------------------------------------------------------------------------------------------------------- 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 1337 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) : 0.3658083E+03 (-0.1430045E+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 = 838.65930317 -Hartree energ DENC = -2632.86515563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86480812 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00117575 eigenvalues EBANDS = -272.57660541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.80834399 eV energy without entropy = 365.80716824 energy(sigma->0) = 365.80795207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3625749E+03 (-0.3495734E+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 = 838.65930317 -Hartree energ DENC = -2632.86515563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86480812 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00201992 eigenvalues EBANDS = -635.15233134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.23346224 eV energy without entropy = 3.23144232 energy(sigma->0) = 3.23278893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9867009E+02 (-0.9832577E+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 = 838.65930317 -Hartree energ DENC = -2632.86515563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86480812 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02118780 eigenvalues EBANDS = -733.84159394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.43663249 eV energy without entropy = -95.45782029 energy(sigma->0) = -95.44369509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4799345E+01 (-0.4787614E+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 = 838.65930317 -Hartree energ DENC = -2632.86515563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86480812 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03126073 eigenvalues EBANDS = -738.65101154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23597716 eV energy without entropy = -100.26723789 energy(sigma->0) = -100.24639740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9579355E-01 (-0.9574324E-01) number of electron 49.9999907 magnetization augmentation part 2.6722843 magnetization Broyden mixing: rms(total) = 0.22239E+01 rms(broyden)= 0.22229E+01 rms(prec ) = 0.27336E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2632.86515563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86480812 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03082163 eigenvalues EBANDS = -738.74636598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33177070 eV energy without entropy = -100.36259233 energy(sigma->0) = -100.34204458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8637203E+01 (-0.3091371E+01) number of electron 49.9999920 magnetization augmentation part 2.1096781 magnetization Broyden mixing: rms(total) = 0.11684E+01 rms(broyden)= 0.11680E+01 rms(prec ) = 0.13007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 1.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2735.80948226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63937191 PAW double counting = 3108.66650215 -3047.08201395 entropy T*S EENTRO = 0.02488273 eigenvalues EBANDS = -632.42828224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69456730 eV energy without entropy = -91.71945003 energy(sigma->0) = -91.70286154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8082430E+00 (-0.1832186E+00) number of electron 49.9999921 magnetization augmentation part 2.0226255 magnetization Broyden mixing: rms(total) = 0.48409E+00 rms(broyden)= 0.48402E+00 rms(prec ) = 0.58904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 1.1412 1.3893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2762.00543958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73749168 PAW double counting = 4739.25242695 -4677.78021629 entropy T*S EENTRO = 0.02285384 eigenvalues EBANDS = -607.40789527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88632431 eV energy without entropy = -90.90917815 energy(sigma->0) = -90.89394226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3758712E+00 (-0.5534114E-01) number of electron 49.9999921 magnetization augmentation part 2.0456511 magnetization Broyden mixing: rms(total) = 0.16696E+00 rms(broyden)= 0.16695E+00 rms(prec ) = 0.22604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.2024 1.1023 1.1023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2776.85707432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97747206 PAW double counting = 5459.80941910 -5398.33909804 entropy T*S EENTRO = 0.02038631 eigenvalues EBANDS = -593.41601260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51045311 eV energy without entropy = -90.53083943 energy(sigma->0) = -90.51724855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8218878E-01 (-0.1325735E-01) number of electron 49.9999921 magnetization augmentation part 2.0490857 magnetization Broyden mixing: rms(total) = 0.42299E-01 rms(broyden)= 0.42276E-01 rms(prec ) = 0.83280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 2.3893 1.1103 1.1103 1.5238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2792.60475196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00019110 PAW double counting = 5766.82547387 -5705.41073312 entropy T*S EENTRO = 0.01929563 eigenvalues EBANDS = -578.55219422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42826434 eV energy without entropy = -90.44755997 energy(sigma->0) = -90.43469621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4486901E-02 (-0.4722684E-02) number of electron 49.9999922 magnetization augmentation part 2.0379781 magnetization Broyden mixing: rms(total) = 0.32297E-01 rms(broyden)= 0.32283E-01 rms(prec ) = 0.53827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5501 2.2809 2.2809 0.9263 1.1312 1.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2801.29014427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37285515 PAW double counting = 5804.91112753 -5743.51175842 entropy T*S EENTRO = 0.01860192 eigenvalues EBANDS = -570.21891371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42377744 eV energy without entropy = -90.44237935 energy(sigma->0) = -90.42997808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4129118E-02 (-0.7988019E-03) number of electron 49.9999921 magnetization augmentation part 2.0416186 magnetization Broyden mixing: rms(total) = 0.11944E-01 rms(broyden)= 0.11942E-01 rms(prec ) = 0.30452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 2.6608 1.9638 1.0047 1.2342 1.2197 1.2197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2801.89023339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30007509 PAW double counting = 5746.75897697 -5685.32386870 entropy T*S EENTRO = 0.01828448 eigenvalues EBANDS = -569.58559537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42790655 eV energy without entropy = -90.44619103 energy(sigma->0) = -90.43400138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3344613E-02 (-0.6448597E-03) number of electron 49.9999921 magnetization augmentation part 2.0452490 magnetization Broyden mixing: rms(total) = 0.13191E-01 rms(broyden)= 0.13182E-01 rms(prec ) = 0.23069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 2.6053 2.6053 0.9532 1.1268 1.1268 1.0719 1.0719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2804.39591349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38112477 PAW double counting = 5750.39416083 -5688.94939484 entropy T*S EENTRO = 0.01787045 eigenvalues EBANDS = -567.17355326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43125117 eV energy without entropy = -90.44912162 energy(sigma->0) = -90.43720798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2445127E-02 (-0.1623289E-03) number of electron 49.9999921 magnetization augmentation part 2.0432108 magnetization Broyden mixing: rms(total) = 0.75300E-02 rms(broyden)= 0.75283E-02 rms(prec ) = 0.14540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6319 3.2423 2.5759 1.9253 0.9268 1.0875 1.0875 1.1050 1.1050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2805.35738631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37877513 PAW double counting = 5735.59090285 -5674.14495664 entropy T*S EENTRO = 0.01778860 eigenvalues EBANDS = -566.21327429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43369630 eV energy without entropy = -90.45148490 energy(sigma->0) = -90.43962583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3207778E-02 (-0.1493297E-03) number of electron 49.9999922 magnetization augmentation part 2.0418313 magnetization Broyden mixing: rms(total) = 0.70314E-02 rms(broyden)= 0.70283E-02 rms(prec ) = 0.10238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7015 4.3292 2.4203 2.4203 1.1532 1.1532 1.0509 0.8796 0.9534 0.9534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2806.78841498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41348242 PAW double counting = 5744.15687325 -5682.71083528 entropy T*S EENTRO = 0.01758567 eigenvalues EBANDS = -564.82004952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43690407 eV energy without entropy = -90.45448975 energy(sigma->0) = -90.44276596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1570172E-02 (-0.2906568E-04) number of electron 49.9999922 magnetization augmentation part 2.0410344 magnetization Broyden mixing: rms(total) = 0.55441E-02 rms(broyden)= 0.55433E-02 rms(prec ) = 0.78437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7198 4.8417 2.5000 2.5000 1.0670 1.0670 1.1372 1.1151 1.1151 0.9273 0.9273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2807.28173575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42737470 PAW double counting = 5747.23499489 -5685.79098196 entropy T*S EENTRO = 0.01747731 eigenvalues EBANDS = -564.34005780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43847425 eV energy without entropy = -90.45595156 energy(sigma->0) = -90.44430002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1386799E-02 (-0.1129183E-03) number of electron 49.9999921 magnetization augmentation part 2.0433107 magnetization Broyden mixing: rms(total) = 0.39335E-02 rms(broyden)= 0.39273E-02 rms(prec ) = 0.54824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8350 5.8883 2.8245 2.5959 1.7719 1.0287 1.0287 1.1130 1.1130 0.9784 0.9784 0.8645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2807.17873158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41141169 PAW double counting = 5740.84517500 -5679.39678140 entropy T*S EENTRO = 0.01747293 eigenvalues EBANDS = -564.43286206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43986104 eV energy without entropy = -90.45733398 energy(sigma->0) = -90.44568536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8112802E-03 (-0.1459883E-04) number of electron 49.9999921 magnetization augmentation part 2.0432226 magnetization Broyden mixing: rms(total) = 0.33678E-02 rms(broyden)= 0.33676E-02 rms(prec ) = 0.41991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8627 6.4201 3.0409 2.3249 2.3249 1.0293 1.0293 1.1312 1.1312 1.0252 1.0252 0.9918 0.8783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2807.24025755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40998746 PAW double counting = 5741.82924238 -5680.38186053 entropy T*S EENTRO = 0.01748901 eigenvalues EBANDS = -564.36972746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44067232 eV energy without entropy = -90.45816134 energy(sigma->0) = -90.44650200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3250892E-03 (-0.8249809E-05) number of electron 49.9999922 magnetization augmentation part 2.0431644 magnetization Broyden mixing: rms(total) = 0.19002E-02 rms(broyden)= 0.18997E-02 rms(prec ) = 0.24199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9500 7.0085 3.5634 2.5193 2.2747 1.7893 1.0650 1.0650 1.1361 1.1361 1.0109 1.0109 0.8854 0.8854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2807.18560846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40517585 PAW double counting = 5742.25014896 -5680.80195144 entropy T*S EENTRO = 0.01746219 eigenvalues EBANDS = -564.42067887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44099741 eV energy without entropy = -90.45845961 energy(sigma->0) = -90.44681814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1848033E-03 (-0.1036094E-04) number of electron 49.9999922 magnetization augmentation part 2.0423261 magnetization Broyden mixing: rms(total) = 0.10208E-02 rms(broyden)= 0.10187E-02 rms(prec ) = 0.12742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9256 7.2322 4.0365 2.6358 2.1132 1.8187 1.0526 1.0526 1.1076 1.1076 1.1049 1.1049 0.9763 0.8483 0.7677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2807.26277410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41072252 PAW double counting = 5746.63049053 -5685.18359439 entropy T*S EENTRO = 0.01744630 eigenvalues EBANDS = -564.34792744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44118222 eV energy without entropy = -90.45862852 energy(sigma->0) = -90.44699765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2655178E-04 (-0.1003441E-05) number of electron 49.9999922 magnetization augmentation part 2.0423601 magnetization Broyden mixing: rms(total) = 0.10035E-02 rms(broyden)= 0.10034E-02 rms(prec ) = 0.12161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9049 7.3549 4.0292 2.6202 2.0906 2.0906 1.0930 1.0930 1.1583 1.1583 1.1889 1.1889 0.9848 0.8776 0.8227 0.8227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2807.24981094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40997700 PAW double counting = 5745.98265322 -5684.53564513 entropy T*S EENTRO = 0.01745849 eigenvalues EBANDS = -564.36029577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44120877 eV energy without entropy = -90.45866726 energy(sigma->0) = -90.44702827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3809139E-04 (-0.7805820E-06) number of electron 49.9999922 magnetization augmentation part 2.0424350 magnetization Broyden mixing: rms(total) = 0.70840E-03 rms(broyden)= 0.70830E-03 rms(prec ) = 0.89468E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9053 7.5107 4.2475 2.6215 2.6215 2.0921 1.0924 1.0924 1.0625 1.0625 1.2832 1.1418 1.1418 0.9057 0.9057 0.9023 0.8004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2807.24087850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40977415 PAW double counting = 5744.72400377 -5683.27701453 entropy T*S EENTRO = 0.01747126 eigenvalues EBANDS = -564.36905737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44124686 eV energy without entropy = -90.45871812 energy(sigma->0) = -90.44707061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1199484E-04 (-0.5337305E-06) number of electron 49.9999922 magnetization augmentation part 2.0424956 magnetization Broyden mixing: rms(total) = 0.29061E-03 rms(broyden)= 0.29042E-03 rms(prec ) = 0.36535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9164 7.6613 4.6278 2.8535 2.7134 2.0670 1.5868 1.1322 1.1322 1.1073 1.1073 1.1262 1.1262 0.9198 0.9198 0.8834 0.8834 0.7308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2807.22797732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40906852 PAW double counting = 5744.17220881 -5682.72503738 entropy T*S EENTRO = 0.01746243 eigenvalues EBANDS = -564.38143827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44125886 eV energy without entropy = -90.45872128 energy(sigma->0) = -90.44707966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.4118554E-05 (-0.5596318E-06) number of electron 49.9999922 magnetization augmentation part 2.0424956 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.65930317 -Hartree energ DENC = -2807.22165430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40866800 PAW double counting = 5744.05961135 -5682.61228584 entropy T*S EENTRO = 0.01745382 eigenvalues EBANDS = -564.38751036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44126297 eV energy without entropy = -90.45871679 energy(sigma->0) = -90.44708091 -------------------------------------------------------------------------------------------------------- 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 -79.7131 2 -79.7505 3 -79.6671 4 -79.5984 5 -93.1144 6 -93.1264 7 -92.9517 8 -92.9085 9 -39.6531 10 -39.6503 11 -39.6735 12 -39.6543 13 -39.6135 14 -39.5597 15 -39.8062 16 -39.8482 17 -39.9635 18 -43.8804 E-fermi : -5.8189 XC(G=0): -2.6577 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2109 2.00000 2 -24.0219 2.00000 3 -23.6905 2.00000 4 -23.3649 2.00000 5 -14.1343 2.00000 6 -13.4139 2.00000 7 -12.6586 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0.201E+02 0.959E+01 0.239E+02 -.832E-03 0.152E-02 0.205E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.63980 2.56194 4.77686 -0.013896 -0.007328 0.002915 5.56394 4.76907 3.51363 0.001495 0.005558 -0.012911 3.23754 3.74833 6.75687 0.025902 -0.062847 -0.020534 2.69001 6.38732 6.27099 -0.014136 -0.001749 -0.009089 3.27332 2.51022 5.68133 -0.012860 0.006160 0.018895 5.97067 3.36771 4.26616 0.035095 0.020533 -0.012483 2.55147 5.12872 7.33203 -0.012088 0.038294 0.011759 5.38850 6.40208 3.61165 -0.026433 0.017489 -0.009831 3.28355 1.23475 6.44116 0.003135 -0.033317 0.013702 2.10332 2.59442 4.76505 -0.028253 0.007895 -0.009402 6.65849 2.50408 3.27767 0.007231 -0.022204 -0.026977 6.83808 3.68213 5.43527 0.009691 0.010882 0.034305 1.08899 4.94183 7.50719 -0.013275 -0.003378 -0.019487 3.24568 5.41791 8.61545 0.014557 0.015287 0.020869 4.02653 6.78401 3.14721 -0.007388 -0.007320 -0.015155 6.41863 7.07305 2.77087 0.020323 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2.945 0.010 4.201 5 0.671 0.958 0.309 1.939 6 0.671 0.959 0.310 1.940 7 0.675 0.962 0.301 1.938 8 0.687 0.978 0.205 1.870 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 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 15.75 1.15 26.07 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): 161.949 User time (sec): 161.137 System time (sec): 0.812 Elapsed time (sec): 162.113 Maximum memory used (kb): 898736. Average memory used (kb): N/A Minor page faults: 132012 Major page faults: 0 Voluntary context switches: 2556