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 06:00:42 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 0.352- 6 1.64 8 1.64 3 0.324 0.375 0.675- 5 1.64 7 1.64 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 1.64 4 1.65 8 0.539 0.640 0.361- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.328 0.124 0.644- 5 1.48 10 0.210 0.259 0.476- 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 0.861- 7 1.49 15 0.402 0.678 0.316- 8 1.49 16 0.641 0.707 0.277- 8 1.49 17 0.556 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) 0.464115640 0.255841650 0.477561550 0.556345210 0.476899890 0.351696310 0.323932240 0.375087170 0.675186950 0.268891780 0.639039640 0.627099990 0.327343400 0.251025990 0.567880190 0.597140830 0.336628470 0.426708580 0.255355090 0.512919540 0.733025340 0.538660520 0.640147570 0.361450700 0.328079860 0.123633220 0.644090790 0.210439140 0.259432330 0.476181250 0.666004670 0.250478970 0.327731290 0.683826360 0.367911810 0.543705360 0.109171500 0.494107860 0.750705340 0.324924280 0.541732150 0.861330180 0.402265010 0.678200470 0.315515220 0.641267870 0.707270170 0.276929900 0.555587230 0.685192840 0.503732400 0.356735280 0.676968090 0.610526540 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) 0.46411564 0.25584165 0.47756155 0.55634521 0.47689989 0.35169631 0.32393224 0.37508717 0.67518695 0.26889178 0.63903964 0.62709999 0.32734340 0.25102599 0.56788019 0.59714083 0.33662847 0.42670858 0.25535509 0.51291954 0.73302534 0.53866052 0.64014757 0.36145070 0.32807986 0.12363322 0.64409079 0.21043914 0.25943233 0.47618125 0.66600467 0.25047897 0.32773129 0.68382636 0.36791181 0.54370536 0.10917150 0.49410786 0.75070534 0.32492428 0.54173215 0.86133018 0.40226501 0.67820047 0.31551522 0.64126787 0.70727017 0.27692990 0.55558723 0.68519284 0.50373240 0.35673528 0.67696809 0.61052654 position of ions in cartesian coordinates (Angst): 4.64115640 2.55841650 4.77561550 5.56345210 4.76899890 3.51696310 3.23932240 3.75087170 6.75186950 2.68891780 6.39039640 6.27099990 3.27343400 2.51025990 5.67880190 5.97140830 3.36628470 4.26708580 2.55355090 5.12919540 7.33025340 5.38660520 6.40147570 3.61450700 3.28079860 1.23633220 6.44090790 2.10439140 2.59432330 4.76181250 6.66004670 2.50478970 3.27731290 6.83826360 3.67911810 5.43705360 1.09171500 4.94107860 7.50705340 3.24924280 5.41732150 8.61330180 4.02265010 6.78200470 3.15515220 6.41267870 7.07270170 2.76929900 5.55587230 6.85192840 5.03732400 3.56735280 6.76968090 6.10526540 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4060 (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) : 0.3658462E+03 (-0.1430068E+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 = 839.33349675 -Hartree energ DENC = -2633.49450228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86721156 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00106518 eigenvalues EBANDS = -272.58590674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.84618246 eV energy without entropy = 365.84511727 energy(sigma->0) = 365.84582740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3626093E+03 (-0.3496131E+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 = 839.33349675 -Hartree energ DENC = -2633.49450228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86721156 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00209131 eigenvalues EBANDS = -635.19618295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.23693238 eV energy without entropy = 3.23484107 energy(sigma->0) = 3.23623528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9873617E+02 (-0.9838810E+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 = 839.33349675 -Hartree energ DENC = -2633.49450228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86721156 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02303724 eigenvalues EBANDS = -733.95330189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.49924064 eV energy without entropy = -95.52227788 energy(sigma->0) = -95.50691972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4739456E+01 (-0.4728243E+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 = 839.33349675 -Hartree energ DENC = -2633.49450228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86721156 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03125505 eigenvalues EBANDS = -738.70097593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23869687 eV energy without entropy = -100.26995191 energy(sigma->0) = -100.24911521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9423834E-01 (-0.9419071E-01) number of electron 49.9999897 magnetization augmentation part 2.6724557 magnetization Broyden mixing: rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01 rms(prec ) = 0.27339E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2633.49450228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86721156 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03080286 eigenvalues EBANDS = -738.79476208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33293520 eV energy without entropy = -100.36373807 energy(sigma->0) = -100.34320282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8638694E+01 (-0.3092583E+01) number of electron 49.9999911 magnetization augmentation part 2.1097525 magnetization Broyden mixing: rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01 rms(prec ) = 0.13008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1700 1.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2736.44341387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64258824 PAW double counting = 3108.86060186 -3047.27648169 entropy T*S EENTRO = 0.02506109 eigenvalues EBANDS = -632.47124513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69424155 eV energy without entropy = -91.71930264 energy(sigma->0) = -91.70259525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8084060E+00 (-0.1832011E+00) number of electron 49.9999913 magnetization augmentation part 2.0227413 magnetization Broyden mixing: rms(total) = 0.48416E+00 rms(broyden)= 0.48409E+00 rms(prec ) = 0.58910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2654 1.1410 1.3898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2762.64272250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74116840 PAW double counting = 4739.78033550 -4678.30849429 entropy T*S EENTRO = 0.02312905 eigenvalues EBANDS = -607.44789965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88583555 eV energy without entropy = -90.90896460 energy(sigma->0) = -90.89354523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3759109E+00 (-0.5536476E-01) number of electron 49.9999913 magnetization augmentation part 2.0457358 magnetization Broyden mixing: rms(total) = 0.16693E+00 rms(broyden)= 0.16692E+00 rms(prec ) = 0.22599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2019 1.1024 1.1024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2777.50127944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98184431 PAW double counting = 5460.98825897 -5399.51839070 entropy T*S EENTRO = 0.02063120 eigenvalues EBANDS = -593.44963697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50992469 eV energy without entropy = -90.53055588 energy(sigma->0) = -90.51680175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8214894E-01 (-0.1323646E-01) number of electron 49.9999913 magnetization augmentation part 2.0491952 magnetization Broyden mixing: rms(total) = 0.42310E-01 rms(broyden)= 0.42287E-01 rms(prec ) = 0.83284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5330 2.3891 1.1106 1.1106 1.5218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2793.23878817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00383354 PAW double counting = 5767.63690540 -5706.22259344 entropy T*S EENTRO = 0.01952556 eigenvalues EBANDS = -578.59530658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42777575 eV energy without entropy = -90.44730132 energy(sigma->0) = -90.43428427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4485530E-02 (-0.4724332E-02) number of electron 49.9999914 magnetization augmentation part 2.0380927 magnetization Broyden mixing: rms(total) = 0.32330E-01 rms(broyden)= 0.32316E-01 rms(prec ) = 0.53884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5497 2.2785 2.2785 0.9272 1.1321 1.1321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2801.91000725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37619549 PAW double counting = 5805.81445005 -5744.41559797 entropy T*S EENTRO = 0.01881728 eigenvalues EBANDS = -570.27579576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42329022 eV energy without entropy = -90.44210750 energy(sigma->0) = -90.42956265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4160365E-02 (-0.8084254E-03) number of electron 49.9999913 magnetization augmentation part 2.0418196 magnetization Broyden mixing: rms(total) = 0.11873E-01 rms(broyden)= 0.11871E-01 rms(prec ) = 0.30426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5501 2.6601 1.9669 1.0043 1.2339 1.2177 1.2177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2802.50436450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30268644 PAW double counting = 5747.36977326 -5685.93502168 entropy T*S EENTRO = 0.01851235 eigenvalues EBANDS = -569.64768441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42745059 eV energy without entropy = -90.44596293 energy(sigma->0) = -90.43362137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3310703E-02 (-0.6378550E-03) number of electron 49.9999913 magnetization augmentation part 2.0453314 magnetization Broyden mixing: rms(total) = 0.13145E-01 rms(broyden)= 0.13136E-01 rms(prec ) = 0.23044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5092 2.6068 2.6068 0.9538 1.1284 1.1284 1.0699 1.0699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2805.02907843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38497326 PAW double counting = 5751.43694580 -5689.99284504 entropy T*S EENTRO = 0.01810320 eigenvalues EBANDS = -567.21750803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43076129 eV energy without entropy = -90.44886449 energy(sigma->0) = -90.43679569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2464161E-02 (-0.1605982E-03) number of electron 49.9999913 magnetization augmentation part 2.0433059 magnetization Broyden mixing: rms(total) = 0.75548E-02 rms(broyden)= 0.75530E-02 rms(prec ) = 0.14550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6334 3.2491 2.5779 1.9255 0.9268 1.0877 1.0877 1.1063 1.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2805.99521988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38268192 PAW double counting = 5736.58475554 -5675.13932520 entropy T*S EENTRO = 0.01801489 eigenvalues EBANDS = -566.25278066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43322545 eV energy without entropy = -90.45124034 energy(sigma->0) = -90.43923041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3222510E-02 (-0.1509115E-03) number of electron 49.9999914 magnetization augmentation part 2.0419163 magnetization Broyden mixing: rms(total) = 0.70999E-02 rms(broyden)= 0.70968E-02 rms(prec ) = 0.10295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7011 4.3237 2.4211 2.4211 1.1543 1.1543 1.0490 0.8787 0.9537 0.9537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2807.43423107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41782661 PAW double counting = 5745.26789108 -5683.82235311 entropy T*S EENTRO = 0.01780794 eigenvalues EBANDS = -564.85203735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43644796 eV energy without entropy = -90.45425590 energy(sigma->0) = -90.44238394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1547244E-02 (-0.2863258E-04) number of electron 49.9999914 magnetization augmentation part 2.0411447 magnetization Broyden mixing: rms(total) = 0.55535E-02 rms(broyden)= 0.55527E-02 rms(prec ) = 0.78540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7186 4.8298 2.4999 2.4999 1.0681 1.0681 1.1176 1.1176 1.1238 0.9307 0.9307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2807.92042894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43146556 PAW double counting = 5748.16700892 -5686.72343349 entropy T*S EENTRO = 0.01770044 eigenvalues EBANDS = -564.37895564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43799520 eV energy without entropy = -90.45569564 energy(sigma->0) = -90.44389535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1388974E-02 (-0.1146984E-03) number of electron 49.9999913 magnetization augmentation part 2.0434357 magnetization Broyden mixing: rms(total) = 0.39911E-02 rms(broyden)= 0.39849E-02 rms(prec ) = 0.55514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8321 5.8662 2.8063 2.6073 1.7633 1.0306 1.0306 1.1122 1.1122 0.9802 0.9802 0.8644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2807.81458250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41536042 PAW double counting = 5741.72667594 -5680.27873920 entropy T*S EENTRO = 0.01770201 eigenvalues EBANDS = -564.47444880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43938418 eV energy without entropy = -90.45708619 energy(sigma->0) = -90.44528485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8093644E-03 (-0.1480027E-04) number of electron 49.9999913 magnetization augmentation part 2.0433240 magnetization Broyden mixing: rms(total) = 0.33775E-02 rms(broyden)= 0.33773E-02 rms(prec ) = 0.42090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8579 6.3966 3.0223 2.3196 2.3196 1.0286 1.0286 1.1292 1.1292 1.0285 1.0285 0.9883 0.8766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2807.88074544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41419621 PAW double counting = 5742.76723847 -5681.32041258 entropy T*S EENTRO = 0.01771718 eigenvalues EBANDS = -564.40683533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44019354 eV energy without entropy = -90.45791073 energy(sigma->0) = -90.44609927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3208594E-03 (-0.7934498E-05) number of electron 49.9999913 magnetization augmentation part 2.0432779 magnetization Broyden mixing: rms(total) = 0.19555E-02 rms(broyden)= 0.19550E-02 rms(prec ) = 0.24898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9501 7.0157 3.5618 2.5277 2.2473 1.7919 1.0666 1.0666 1.1363 1.1363 1.0144 1.0144 0.8861 0.8861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2807.82439231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40924714 PAW double counting = 5743.08244492 -5681.63478460 entropy T*S EENTRO = 0.01768761 eigenvalues EBANDS = -564.45936512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44051440 eV energy without entropy = -90.45820201 energy(sigma->0) = -90.44641027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1914823E-03 (-0.1079452E-04) number of electron 49.9999914 magnetization augmentation part 2.0424263 magnetization Broyden mixing: rms(total) = 0.10212E-02 rms(broyden)= 0.10191E-02 rms(prec ) = 0.12755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9230 7.2311 4.0268 2.6311 2.1118 1.7994 1.0538 1.0538 1.1056 1.1056 1.1073 1.1073 0.9742 0.8499 0.7639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2807.90307615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41486276 PAW double counting = 5747.60262202 -5686.15626844 entropy T*S EENTRO = 0.01766894 eigenvalues EBANDS = -564.38516296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44070588 eV energy without entropy = -90.45837482 energy(sigma->0) = -90.44659553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2597981E-04 (-0.1097523E-05) number of electron 49.9999914 magnetization augmentation part 2.0424665 magnetization Broyden mixing: rms(total) = 0.10040E-02 rms(broyden)= 0.10039E-02 rms(prec ) = 0.12178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8988 7.3403 4.0220 2.6219 2.0628 2.0628 1.0952 1.0952 1.1612 1.1612 1.1834 1.1834 0.9804 0.8721 0.8200 0.8200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2807.88914516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41403816 PAW double counting = 5746.91144564 -5685.46494782 entropy T*S EENTRO = 0.01768148 eigenvalues EBANDS = -564.39845211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44073186 eV energy without entropy = -90.45841334 energy(sigma->0) = -90.44662569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.3823450E-04 (-0.7932654E-06) number of electron 49.9999913 magnetization augmentation part 2.0425449 magnetization Broyden mixing: rms(total) = 0.72107E-03 rms(broyden)= 0.72097E-03 rms(prec ) = 0.91080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9024 7.5120 4.2429 2.5960 2.5960 2.0962 1.0956 1.0956 1.0609 1.0609 1.2711 1.1434 1.1434 0.9114 0.9114 0.9018 0.8003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2807.88080503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41386822 PAW double counting = 5745.68132019 -5684.23484736 entropy T*S EENTRO = 0.01769553 eigenvalues EBANDS = -564.40664959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44077010 eV energy without entropy = -90.45846563 energy(sigma->0) = -90.44666861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1329579E-04 (-0.5197522E-06) number of electron 49.9999913 magnetization augmentation part 2.0425929 magnetization Broyden mixing: rms(total) = 0.31545E-03 rms(broyden)= 0.31529E-03 rms(prec ) = 0.39732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9137 7.6663 4.6164 2.8374 2.7267 2.0745 1.5749 1.1180 1.1180 1.1121 1.1121 1.1233 1.1233 0.9207 0.9207 0.8801 0.8801 0.7282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2807.86800956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41318712 PAW double counting = 5745.11258792 -5683.66594277 entropy T*S EENTRO = 0.01768702 eigenvalues EBANDS = -564.41894107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44078339 eV energy without entropy = -90.45847042 energy(sigma->0) = -90.44667907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.4450732E-05 (-0.6414012E-06) number of electron 49.9999913 magnetization augmentation part 2.0425929 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.33349675 -Hartree energ DENC = -2807.86090693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41274929 PAW double counting = 5744.97610052 -5683.52928455 entropy T*S EENTRO = 0.01767788 eigenvalues EBANDS = -564.42577200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44078785 eV energy without entropy = -90.45846573 energy(sigma->0) = -90.44668047 -------------------------------------------------------------------------------------------------------- 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 -79.7155 2 -79.7503 3 -79.6710 4 -79.5949 5 -93.1185 6 -93.1278 7 -92.9501 8 -92.9054 9 -39.6579 10 -39.6568 11 -39.6744 12 -39.6556 13 -39.6115 14 -39.5573 15 -39.8043 16 -39.8466 17 -39.9607 18 -43.8852 E-fermi : -5.8213 XC(G=0): -2.6575 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2127 2.00000 2 -24.0220 2.00000 3 -23.6917 2.00000 4 -23.3679 2.00000 5 -14.1358 2.00000 6 -13.4157 2.00000 7 -12.6573 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0.202E+02 0.972E+01 0.239E+02 -.834E-03 0.166E-02 0.229E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64116 2.55842 4.77562 -0.025055 -0.011520 0.008145 5.56345 4.76900 3.51696 0.005226 -0.015824 -0.008812 3.23932 3.75087 6.75187 0.034998 -0.082826 -0.033074 2.68892 6.39040 6.27100 -0.041607 -0.028034 0.006351 3.27343 2.51026 5.67880 -0.006462 0.013637 0.020256 5.97141 3.36628 4.26709 0.037547 0.030345 -0.017836 2.55355 5.12920 7.33025 -0.018413 0.065915 0.013537 5.38661 6.40148 3.61451 -0.026031 0.028710 -0.008390 3.28080 1.23633 6.44091 0.003969 -0.035844 0.015435 2.10439 2.59432 4.76181 -0.031798 0.009354 -0.013220 6.66005 2.50479 3.27731 0.007995 -0.021236 -0.027427 6.83826 3.67912 5.43705 0.009301 0.011425 0.033642 1.09172 4.94108 7.50705 -0.018340 -0.004181 -0.017903 3.24924 5.41732 8.61330 0.014551 0.014159 0.017811 4.02265 6.78200 3.15515 -0.009847 -0.007132 -0.016108 6.41268 7.07270 2.76930 0.022916 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2.945 0.010 4.201 5 0.671 0.958 0.309 1.938 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 0.153 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 0.160 -------------------------------------------------- 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): 161.543 User time (sec): 160.691 System time (sec): 0.852 Elapsed time (sec): 161.645 Maximum memory used (kb): 887968. Average memory used (kb): N/A Minor page faults: 174514 Major page faults: 0 Voluntary context switches: 3155