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 2024.09.29 22:56:45 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 0.470 0.221 0.482- 6 1.64 5 1.65 2 0.538 0.468 0.405- 6 1.63 8 1.64 3 0.333 0.359 0.671- 7 1.63 5 1.65 4 0.366 0.593 0.556- 7 1.65 8 1.70 5 0.332 0.227 0.571- 9 1.48 10 1.49 1 1.65 3 1.65 6 0.594 0.320 0.443- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.295 0.517 0.684- 14 1.50 13 1.51 3 1.63 4 1.65 8 0.498 0.620 0.452- 17 1.49 16 1.51 2 1.64 4 1.70 9 0.330 0.111 0.662- 5 1.48 10 0.214 0.234 0.480- 5 1.49 11 0.659 0.260 0.324- 6 1.48 12 0.691 0.335 0.555- 6 1.49 13 0.145 0.537 0.682- 7 1.51 14 0.348 0.571 0.813- 7 1.50 15 0.367 0.787 0.424- 16 0.505 0.683 0.314- 8 1.51 17 0.599 0.688 0.537- 8 1.49 18 0.328 0.741 0.477- 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) 0.470103370 0.220679100 0.482375980 0.538082220 0.468011210 0.405079110 0.332920780 0.359291980 0.670537050 0.365913150 0.593019670 0.555666480 0.331515870 0.227208290 0.571212340 0.594263010 0.319992680 0.442507030 0.294635680 0.517481250 0.683699730 0.498332580 0.619783030 0.451680100 0.329616910 0.111157440 0.662353820 0.213586850 0.233577380 0.479686280 0.658661020 0.259782740 0.324040770 0.691413840 0.334522080 0.554546650 0.144946130 0.537052600 0.681821880 0.348123830 0.571354790 0.813446260 0.366527620 0.786600400 0.424040180 0.504846060 0.683081230 0.314260970 0.598651250 0.688495180 0.537273950 0.327945970 0.741426930 0.476829400 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) 0.47010337 0.22067910 0.48237598 0.53808222 0.46801121 0.40507911 0.33292078 0.35929198 0.67053705 0.36591315 0.59301967 0.55566648 0.33151587 0.22720829 0.57121234 0.59426301 0.31999268 0.44250703 0.29463568 0.51748125 0.68369973 0.49833258 0.61978303 0.45168010 0.32961691 0.11115744 0.66235382 0.21358685 0.23357738 0.47968628 0.65866102 0.25978274 0.32404077 0.69141384 0.33452208 0.55454665 0.14494613 0.53705260 0.68182188 0.34812383 0.57135479 0.81344626 0.36652762 0.78660040 0.42404018 0.50484606 0.68308123 0.31426097 0.59865125 0.68849518 0.53727395 0.32794597 0.74142693 0.47682940 position of ions in cartesian coordinates (Angst): 4.70103370 2.20679100 4.82375980 5.38082220 4.68011210 4.05079110 3.32920780 3.59291980 6.70537050 3.65913150 5.93019670 5.55666480 3.31515870 2.27208290 5.71212340 5.94263010 3.19992680 4.42507030 2.94635680 5.17481250 6.83699730 4.98332580 6.19783030 4.51680100 3.29616910 1.11157440 6.62353820 2.13586850 2.33577380 4.79686280 6.58661020 2.59782740 3.24040770 6.91413840 3.34522080 5.54546650 1.44946130 5.37052600 6.81821880 3.48123830 5.71354790 8.13446260 3.66527620 7.86600400 4.24040180 5.04846060 6.83081230 3.14260970 5.98651250 6.88495180 5.37273950 3.27945970 7.41426930 4.76829400 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4062 (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 : 632 total energy-change (2. order) : 0.3753913E+03 (-0.1430923E+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 = 1153.31287611 -Hartree energ DENC = -2943.68607975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61014954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00055391 eigenvalues EBANDS = -267.56992656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.39128342 eV energy without entropy = 375.39183733 energy(sigma->0) = 375.39146806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3706616E+03 (-0.3574167E+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 = 1153.31287611 -Hartree energ DENC = -2943.68607975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61014954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00174258 eigenvalues EBANDS = -638.23382539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.72968109 eV energy without entropy = 4.72793851 energy(sigma->0) = 4.72910023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1002951E+03 (-0.9996686E+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 = 1153.31287611 -Hartree energ DENC = -2943.68607975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61014954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01907705 eigenvalues EBANDS = -738.54628246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.56544152 eV energy without entropy = -95.58451857 energy(sigma->0) = -95.57180054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4428825E+01 (-0.4418005E+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 = 1153.31287611 -Hartree energ DENC = -2943.68607975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61014954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02219388 eigenvalues EBANDS = -742.97822422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.99426644 eV energy without entropy = -100.01646033 energy(sigma->0) = -100.00166440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9052300E-01 (-0.9048792E-01) number of electron 50.0000054 magnetization augmentation part 2.7009880 magnetization Broyden mixing: rms(total) = 0.22575E+01 rms(broyden)= 0.22566E+01 rms(prec ) = 0.27599E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -2943.68607975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61014954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02174679 eigenvalues EBANDS = -743.06830012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.08478944 eV energy without entropy = -100.10653623 energy(sigma->0) = -100.09203837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8592483E+01 (-0.3068519E+01) number of electron 50.0000045 magnetization augmentation part 2.1331172 magnetization Broyden mixing: rms(total) = 0.11723E+01 rms(broyden)= 0.11719E+01 rms(prec ) = 0.13040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1887 1.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3046.13713978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.30683396 PAW double counting = 3141.06399846 -3079.44069981 entropy T*S EENTRO = 0.02496050 eigenvalues EBANDS = -637.25828678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.49230615 eV energy without entropy = -91.51726665 energy(sigma->0) = -91.50062632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8319869E+00 (-0.1702415E+00) number of electron 50.0000045 magnetization augmentation part 2.0447488 magnetization Broyden mixing: rms(total) = 0.48014E+00 rms(broyden)= 0.48007E+00 rms(prec ) = 0.58506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 1.1172 1.4304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3072.99570170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.41482812 PAW double counting = 4816.54156820 -4755.03681990 entropy T*S EENTRO = 0.02867197 eigenvalues EBANDS = -611.56089326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66031926 eV energy without entropy = -90.68899123 energy(sigma->0) = -90.66987658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3801232E+00 (-0.5270662E-01) number of electron 50.0000045 magnetization augmentation part 2.0643398 magnetization Broyden mixing: rms(total) = 0.16453E+00 rms(broyden)= 0.16451E+00 rms(prec ) = 0.22652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 2.1756 1.1090 1.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3089.03410050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.67380533 PAW double counting = 5565.07930136 -5503.57724494 entropy T*S EENTRO = 0.02924052 eigenvalues EBANDS = -596.39922515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28019607 eV energy without entropy = -90.30943659 energy(sigma->0) = -90.28994291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9030034E-01 (-0.1248379E-01) number of electron 50.0000045 magnetization augmentation part 2.0663985 magnetization Broyden mixing: rms(total) = 0.42916E-01 rms(broyden)= 0.42898E-01 rms(prec ) = 0.87727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5170 2.3772 1.0908 1.0908 1.5094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3105.41046316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66296586 PAW double counting = 5859.06456995 -5797.61372582 entropy T*S EENTRO = 0.02784121 eigenvalues EBANDS = -580.86911108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18989573 eV energy without entropy = -90.21773694 energy(sigma->0) = -90.19917613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.9541605E-02 (-0.3835012E-02) number of electron 50.0000045 magnetization augmentation part 2.0575320 magnetization Broyden mixing: rms(total) = 0.31199E-01 rms(broyden)= 0.31185E-01 rms(prec ) = 0.57756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5711 2.2861 2.2861 0.9624 1.1605 1.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3113.99566352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00517049 PAW double counting = 5878.63682027 -5817.19814338 entropy T*S EENTRO = 0.02828887 eigenvalues EBANDS = -572.60485416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18035412 eV energy without entropy = -90.20864299 energy(sigma->0) = -90.18978375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.4855154E-02 (-0.1696421E-02) number of electron 50.0000045 magnetization augmentation part 2.0671278 magnetization Broyden mixing: rms(total) = 0.22398E-01 rms(broyden)= 0.22376E-01 rms(prec ) = 0.39384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 2.5299 2.2875 0.9746 0.9746 1.1039 1.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3116.11729521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95139355 PAW double counting = 5794.96236635 -5733.47952672 entropy T*S EENTRO = 0.03070990 eigenvalues EBANDS = -570.48088446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18520928 eV energy without entropy = -90.21591918 energy(sigma->0) = -90.19544591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1134204E-03 (-0.5048387E-03) number of electron 50.0000045 magnetization augmentation part 2.0632357 magnetization Broyden mixing: rms(total) = 0.15141E-01 rms(broyden)= 0.15138E-01 rms(prec ) = 0.27793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 2.7252 2.7252 1.2057 1.2057 0.9705 0.9868 0.9868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3118.67861441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05278269 PAW double counting = 5818.23923997 -5756.76423110 entropy T*S EENTRO = 0.03030528 eigenvalues EBANDS = -568.01283243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18532270 eV energy without entropy = -90.21562798 energy(sigma->0) = -90.19542446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.3946378E-02 (-0.4424256E-03) number of electron 50.0000045 magnetization augmentation part 2.0628757 magnetization Broyden mixing: rms(total) = 0.11656E-01 rms(broyden)= 0.11647E-01 rms(prec ) = 0.18579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6216 3.2774 2.3058 2.3058 1.1392 1.1392 0.9402 0.9327 0.9327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3120.08823828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04303571 PAW double counting = 5796.81799029 -5735.32644798 entropy T*S EENTRO = 0.03007963 eigenvalues EBANDS = -566.61371576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18926908 eV energy without entropy = -90.21934871 energy(sigma->0) = -90.19929562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2732468E-02 (-0.1511310E-03) number of electron 50.0000045 magnetization augmentation part 2.0607598 magnetization Broyden mixing: rms(total) = 0.81035E-02 rms(broyden)= 0.81013E-02 rms(prec ) = 0.12244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6893 4.2309 2.6106 2.1075 1.1377 1.1377 1.0904 0.9391 0.9748 0.9748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3121.90140819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10832067 PAW double counting = 5820.42323540 -5758.93567779 entropy T*S EENTRO = 0.03023957 eigenvalues EBANDS = -564.86473850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19200154 eV energy without entropy = -90.22224111 energy(sigma->0) = -90.20208140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 789 total energy-change (2. order) :-0.2739451E-02 (-0.7922114E-04) number of electron 50.0000045 magnetization augmentation part 2.0605074 magnetization Broyden mixing: rms(total) = 0.30061E-02 rms(broyden)= 0.30003E-02 rms(prec ) = 0.54330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7860 5.2703 2.7215 2.1325 1.5570 1.0190 1.0190 0.9265 0.9967 1.1085 1.1085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3122.29682139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09881801 PAW double counting = 5815.39358954 -5753.90754830 entropy T*S EENTRO = 0.03056333 eigenvalues EBANDS = -564.46136948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19474099 eV energy without entropy = -90.22530432 energy(sigma->0) = -90.20492877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2045023E-02 (-0.3461981E-04) number of electron 50.0000045 magnetization augmentation part 2.0610124 magnetization Broyden mixing: rms(total) = 0.29252E-02 rms(broyden)= 0.29240E-02 rms(prec ) = 0.41869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8032 5.8863 2.7617 2.3840 1.6910 1.0079 1.0079 1.0758 1.0758 1.0241 1.0241 0.8961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3122.38730277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09430693 PAW double counting = 5814.30723703 -5752.82114461 entropy T*S EENTRO = 0.03057120 eigenvalues EBANDS = -564.36848109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19678602 eV energy without entropy = -90.22735721 energy(sigma->0) = -90.20697642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.7961854E-03 (-0.5112679E-05) number of electron 50.0000045 magnetization augmentation part 2.0609921 magnetization Broyden mixing: rms(total) = 0.20087E-02 rms(broyden)= 0.20085E-02 rms(prec ) = 0.28388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8680 6.4524 2.8353 2.4520 1.8298 1.0350 1.0350 1.5224 1.1148 1.1148 0.9424 1.0413 1.0413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3122.47041553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09566001 PAW double counting = 5814.29004780 -5752.80432801 entropy T*S EENTRO = 0.03048690 eigenvalues EBANDS = -564.28706068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19758220 eV energy without entropy = -90.22806910 energy(sigma->0) = -90.20774450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.6944059E-03 (-0.1253478E-04) number of electron 50.0000045 magnetization augmentation part 2.0610264 magnetization Broyden mixing: rms(total) = 0.97341E-03 rms(broyden)= 0.97132E-03 rms(prec ) = 0.13996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9099 7.0981 3.4788 2.5970 2.1517 1.0568 1.0568 1.0693 1.0693 1.1574 1.1574 0.9311 1.0029 1.0029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3122.40294113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09092329 PAW double counting = 5813.37456977 -5751.88805984 entropy T*S EENTRO = 0.03038594 eigenvalues EBANDS = -564.35118194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19827661 eV energy without entropy = -90.22866255 energy(sigma->0) = -90.20840525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1626109E-03 (-0.1282765E-05) number of electron 50.0000045 magnetization augmentation part 2.0610957 magnetization Broyden mixing: rms(total) = 0.63377E-03 rms(broyden)= 0.63364E-03 rms(prec ) = 0.83855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9283 7.4241 3.7885 2.6259 2.2014 1.4789 1.2146 1.2146 1.0477 1.0477 1.1017 1.1017 0.9354 0.9068 0.9068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3122.38977928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08957608 PAW double counting = 5813.23308678 -5751.74683079 entropy T*S EENTRO = 0.03043703 eigenvalues EBANDS = -564.36295636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19843922 eV energy without entropy = -90.22887625 energy(sigma->0) = -90.20858490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.9152600E-04 (-0.1765235E-05) number of electron 50.0000045 magnetization augmentation part 2.0610626 magnetization Broyden mixing: rms(total) = 0.38623E-03 rms(broyden)= 0.38557E-03 rms(prec ) = 0.53212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9301 7.5915 4.1827 2.6237 2.3461 1.8213 1.1253 1.1253 0.9870 0.9870 1.1026 1.1026 1.0751 1.0751 0.9356 0.8705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3122.39169955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08962914 PAW double counting = 5813.70860269 -5752.22241423 entropy T*S EENTRO = 0.03045715 eigenvalues EBANDS = -564.36113325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19853075 eV energy without entropy = -90.22898789 energy(sigma->0) = -90.20868313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.4202304E-04 (-0.4485210E-06) number of electron 50.0000045 magnetization augmentation part 2.0610183 magnetization Broyden mixing: rms(total) = 0.25662E-03 rms(broyden)= 0.25648E-03 rms(prec ) = 0.33730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9238 7.7208 4.3008 2.6325 2.3542 2.0092 1.2894 1.2894 1.0291 1.0291 1.1088 1.1088 1.1185 1.1185 0.9346 0.8689 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3122.38093475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08948829 PAW double counting = 5814.00141268 -5752.51515276 entropy T*S EENTRO = 0.03042835 eigenvalues EBANDS = -564.37184189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19857277 eV energy without entropy = -90.22900112 energy(sigma->0) = -90.20871555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.2296697E-04 (-0.5881681E-06) number of electron 50.0000045 magnetization augmentation part 2.0609916 magnetization Broyden mixing: rms(total) = 0.50445E-03 rms(broyden)= 0.50432E-03 rms(prec ) = 0.63442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9405 7.8990 4.7845 2.7832 2.6756 1.7895 1.7895 1.0572 1.0572 0.9802 0.9802 1.1123 1.1123 1.0946 1.0946 0.9652 0.9068 0.9068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3122.38180690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08967165 PAW double counting = 5814.05459767 -5752.56830927 entropy T*S EENTRO = 0.03041144 eigenvalues EBANDS = -564.37118763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19859574 eV energy without entropy = -90.22900717 energy(sigma->0) = -90.20873288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.8303874E-05 (-0.1825353E-06) number of electron 50.0000045 magnetization augmentation part 2.0609916 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.31287611 -Hartree energ DENC = -3122.38043611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08947036 PAW double counting = 5813.89593542 -5752.40969554 entropy T*S EENTRO = 0.03043074 eigenvalues EBANDS = -564.37233622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19860404 eV energy without entropy = -90.22903478 energy(sigma->0) = -90.20874762 -------------------------------------------------------------------------------------------------------- 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 -79.6387 2 -79.7010 3 -79.5285 4 -79.5803 5 -93.0587 6 -93.0412 7 -93.1017 8 -93.4596 9 -39.5653 10 -39.6295 11 -39.6795 12 -39.6766 13 -39.5434 14 -39.5204 15 -40.4698 16 -39.7050 17 -39.8266 18 -40.9722 E-fermi : -5.7066 XC(G=0): -2.5698 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3008 2.00000 2 -23.7317 2.00000 3 -23.7094 2.00000 4 -23.1113 2.00000 5 -14.3458 2.00000 6 -13.1001 2.00000 7 -13.0099 2.00000 8 -11.2233 2.00000 9 -10.6884 2.00000 10 -10.1015 2.00000 11 -9.5352 2.00000 12 -9.2296 2.00000 13 -9.1495 2.00000 14 -8.9965 2.00000 15 -8.4281 2.00000 16 -8.3238 2.00000 17 -7.9967 2.00000 18 -7.4824 2.00000 19 -7.3956 2.00000 20 -7.0231 2.00000 21 -6.8964 2.00000 22 -6.4799 2.00000 23 -6.1097 2.01520 24 -5.9536 2.07089 25 -5.8439 1.90995 26 0.0110 0.00000 27 0.2366 0.00000 28 0.4716 0.00000 29 0.6391 0.00000 30 0.7846 0.00000 31 1.3093 0.00000 32 1.3748 0.00000 33 1.5257 0.00000 34 1.6082 0.00000 35 1.6712 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3012 2.00000 2 -23.7322 2.00000 3 -23.7099 2.00000 4 -23.1118 2.00000 5 -14.3460 2.00000 6 -13.1005 2.00000 7 -13.0102 2.00000 8 -11.2238 2.00000 9 -10.6885 2.00000 10 -10.1011 2.00000 11 -9.5361 2.00000 12 -9.2306 2.00000 13 -9.1500 2.00000 14 -8.9966 2.00000 15 -8.4283 2.00000 16 -8.3246 2.00000 17 -7.9971 2.00000 18 -7.4832 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-.622E+01 0.187E+02 0.134E+02 -.916E-03 0.157E-02 -.334E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70103 2.20679 4.82376 -0.156649 -0.075100 0.119471 5.38082 4.68011 4.05079 0.337610 -0.110950 -0.097931 3.32921 3.59292 6.70537 -0.115945 -0.425410 0.074263 3.65913 5.93020 5.55666 0.417488 -0.215785 -0.247952 3.31516 2.27208 5.71212 -0.006086 0.223591 0.308768 5.94263 3.19993 4.42507 0.162728 -0.260143 0.025792 2.94636 5.17481 6.83700 0.051630 0.166741 0.007767 4.98333 6.19783 4.51680 -0.266922 -0.382950 0.344922 3.29617 1.11157 6.62354 -0.054266 -0.239493 -0.053786 2.13587 2.33577 4.79686 0.098384 -0.030995 0.027464 6.58661 2.59783 3.24041 0.087797 -0.012684 -0.150086 6.91414 3.34522 5.54547 -0.009775 -0.074435 0.096737 1.44946 5.37053 6.81822 0.361776 -0.015980 -0.196365 3.48124 5.71355 8.13446 0.010589 -0.123864 -0.275800 3.66528 7.86600 4.24040 -0.749011 0.266550 0.350939 5.04846 6.83081 3.14261 -0.456520 -0.041638 0.456012 5.98651 6.88495 5.37274 0.061172 -0.014151 0.024344 3.27946 7.41427 4.76829 0.225999 1.366697 -0.814559 ----------------------------------------------------------------------------------- total drift: 0.007555 0.005696 -0.021801 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1986040393 eV energy without entropy= -90.2290347773 energy(sigma->0) = -90.20874762 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.239 2.970 0.006 4.214 2 1.237 2.984 0.005 4.226 3 1.236 2.978 0.005 4.218 4 1.236 2.968 0.004 4.208 5 0.673 0.954 0.301 1.928 6 0.674 0.972 0.316 1.962 7 0.669 0.948 0.306 1.923 8 0.666 0.917 0.290 1.872 9 0.154 0.001 0.000 0.155 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.150 0.001 0.000 0.150 14 0.150 0.001 0.000 0.151 15 0.157 0.001 0.000 0.158 16 0.148 0.001 0.000 0.149 17 0.152 0.001 0.000 0.152 18 0.146 0.002 0.000 0.148 -------------------------------------------------- tot 9.14 15.70 1.23 26.07 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.358 User time (sec): 159.458 System time (sec): 0.900 Elapsed time (sec): 160.501 Maximum memory used (kb): 892924. Average memory used (kb): N/A Minor page faults: 167847 Major page faults: 0 Voluntary context switches: 2588