vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 07:16:44 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 0.465 0.260 0.490- 6 1.63 5 1.64 2 0.552 0.505 0.425- 6 1.63 8 1.65 3 0.288 0.347 0.678- 7 1.64 5 1.64 4 0.254 0.581 0.557- 18 0.97 7 1.66 5 0.325 0.229 0.570- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.595 0.349 0.447- 11 1.48 12 1.48 2 1.63 1 1.63 7 0.245 0.504 0.703- 13 1.50 14 1.50 3 1.64 4 1.66 8 0.576 0.666 0.400- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.343 0.102 0.646- 5 1.49 10 0.217 0.215 0.468- 5 1.49 11 0.646 0.292 0.321- 6 1.48 12 0.699 0.344 0.552- 6 1.48 13 0.105 0.514 0.753- 7 1.50 14 0.345 0.559 0.800- 7 1.50 15 0.449 0.736 0.431- 8 1.49 16 0.616 0.691 0.258- 8 1.49 17 0.688 0.716 0.487- 8 1.50 18 0.202 0.663 0.547- 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) 0.464937900 0.260393900 0.489888610 0.552240430 0.504802380 0.424552460 0.287684440 0.346781540 0.677976190 0.253834610 0.580806220 0.556557160 0.325307010 0.228968720 0.569523240 0.594734610 0.349357400 0.446958400 0.245033870 0.503555140 0.703171180 0.576255010 0.665805730 0.399966640 0.342976130 0.102250730 0.646125200 0.217377140 0.214806510 0.467590630 0.646456770 0.292381840 0.321009810 0.698504080 0.343717350 0.552396180 0.104541540 0.514376360 0.753317700 0.345439030 0.558723410 0.799668800 0.448657930 0.735736430 0.430543400 0.616091080 0.690920570 0.258125620 0.687515670 0.716319490 0.486676700 0.202498710 0.662814120 0.547010280 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) 0.46493790 0.26039390 0.48988861 0.55224043 0.50480238 0.42455246 0.28768444 0.34678154 0.67797619 0.25383461 0.58080622 0.55655716 0.32530701 0.22896872 0.56952324 0.59473461 0.34935740 0.44695840 0.24503387 0.50355514 0.70317118 0.57625501 0.66580573 0.39996664 0.34297613 0.10225073 0.64612520 0.21737714 0.21480651 0.46759063 0.64645677 0.29238184 0.32100981 0.69850408 0.34371735 0.55239618 0.10454154 0.51437636 0.75331770 0.34543903 0.55872341 0.79966880 0.44865793 0.73573643 0.43054340 0.61609108 0.69092057 0.25812562 0.68751567 0.71631949 0.48667670 0.20249871 0.66281412 0.54701028 position of ions in cartesian coordinates (Angst): 4.64937900 2.60393900 4.89888610 5.52240430 5.04802380 4.24552460 2.87684440 3.46781540 6.77976190 2.53834610 5.80806220 5.56557160 3.25307010 2.28968720 5.69523240 5.94734610 3.49357400 4.46958400 2.45033870 5.03555140 7.03171180 5.76255010 6.65805730 3.99966640 3.42976130 1.02250730 6.46125200 2.17377140 2.14806510 4.67590630 6.46456770 2.92381840 3.21009810 6.98504080 3.43717350 5.52396180 1.04541540 5.14376360 7.53317700 3.45439030 5.58723410 7.99668800 4.48657930 7.35736430 4.30543400 6.16091080 6.90920570 2.58125620 6.87515670 7.16319490 4.86676700 2.02498710 6.62814120 5.47010280 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 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 : 624 total energy-change (2. order) : 0.3675335E+03 (-0.1429254E+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 = 895.36983889 -Hartree energ DENC = -2689.40926306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81520788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00174979 eigenvalues EBANDS = -270.96889548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.53345601 eV energy without entropy = 367.53170623 energy(sigma->0) = 367.53287275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3660320E+03 (-0.3545812E+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 = 895.36983889 -Hartree energ DENC = -2689.40926306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81520788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00489790 eigenvalues EBANDS = -637.00402435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.50147525 eV energy without entropy = 1.49657736 energy(sigma->0) = 1.49984262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9749539E+02 (-0.9720549E+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 = 895.36983889 -Hartree energ DENC = -2689.40926306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81520788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02722562 eigenvalues EBANDS = -734.52173916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.99391184 eV energy without entropy = -96.02113746 energy(sigma->0) = -96.00298704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4287483E+01 (-0.4278238E+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 = 895.36983889 -Hartree energ DENC = -2689.40926306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81520788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02997577 eigenvalues EBANDS = -738.81197181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28139434 eV energy without entropy = -100.31137011 energy(sigma->0) = -100.29138626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8415673E-01 (-0.8412575E-01) number of electron 49.9999931 magnetization augmentation part 2.6815730 magnetization Broyden mixing: rms(total) = 0.22315E+01 rms(broyden)= 0.22304E+01 rms(prec ) = 0.27452E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2689.40926306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81520788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02990730 eigenvalues EBANDS = -738.89606007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36555107 eV energy without entropy = -100.39545837 energy(sigma->0) = -100.37552017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8693929E+01 (-0.3119737E+01) number of electron 49.9999940 magnetization augmentation part 2.1160980 magnetization Broyden mixing: rms(total) = 0.11706E+01 rms(broyden)= 0.11703E+01 rms(prec ) = 0.13091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2793.58165228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57671595 PAW double counting = 3113.04803987 -3051.47755698 entropy T*S EENTRO = 0.02639596 eigenvalues EBANDS = -631.26855422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67162162 eV energy without entropy = -91.69801758 energy(sigma->0) = -91.68042027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8585987E+00 (-0.1794032E+00) number of electron 49.9999939 magnetization augmentation part 2.0335276 magnetization Broyden mixing: rms(total) = 0.48472E+00 rms(broyden)= 0.48463E+00 rms(prec ) = 0.59631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 1.1176 1.4070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2820.11498887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67279309 PAW double counting = 4735.76274389 -4674.30754061 entropy T*S EENTRO = 0.02518275 eigenvalues EBANDS = -605.85620330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81302296 eV energy without entropy = -90.83820572 energy(sigma->0) = -90.82141721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4145592E+00 (-0.5538592E-01) number of electron 49.9999939 magnetization augmentation part 2.0528210 magnetization Broyden mixing: rms(total) = 0.17556E+00 rms(broyden)= 0.17554E+00 rms(prec ) = 0.24158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 2.1460 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2836.23432604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95777023 PAW double counting = 5461.22645865 -5399.78377583 entropy T*S EENTRO = 0.02439651 eigenvalues EBANDS = -590.59397734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39846374 eV energy without entropy = -90.42286025 energy(sigma->0) = -90.40659591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9253218E-01 (-0.1674688E-01) number of electron 49.9999939 magnetization augmentation part 2.0608149 magnetization Broyden mixing: rms(total) = 0.53116E-01 rms(broyden)= 0.53073E-01 rms(prec ) = 0.10294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 2.2507 1.1474 1.1474 0.9041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2851.43948641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92296681 PAW double counting = 5783.76914740 -5722.37818224 entropy T*S EENTRO = 0.02566045 eigenvalues EBANDS = -576.21102766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30593156 eV energy without entropy = -90.33159201 energy(sigma->0) = -90.31448505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1168305E-01 (-0.3659340E-02) number of electron 49.9999940 magnetization augmentation part 2.0514764 magnetization Broyden mixing: rms(total) = 0.34135E-01 rms(broyden)= 0.34123E-01 rms(prec ) = 0.68738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.1049 1.9428 1.0561 1.0561 0.8057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2857.97864341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21546524 PAW double counting = 5816.93310158 -5755.56042104 entropy T*S EENTRO = 0.02465296 eigenvalues EBANDS = -569.93339394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29424852 eV energy without entropy = -90.31890148 energy(sigma->0) = -90.30246617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1698508E-02 (-0.8249586E-03) number of electron 49.9999940 magnetization augmentation part 2.0485419 magnetization Broyden mixing: rms(total) = 0.18077E-01 rms(broyden)= 0.18073E-01 rms(prec ) = 0.43137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.4118 2.4118 1.1177 1.1177 0.8897 0.8897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2862.22693400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32213367 PAW double counting = 5785.77249922 -5724.37839915 entropy T*S EENTRO = 0.02451321 eigenvalues EBANDS = -565.81475007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29594702 eV energy without entropy = -90.32046024 energy(sigma->0) = -90.30411809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3540408E-02 (-0.3869328E-03) number of electron 49.9999940 magnetization augmentation part 2.0510229 magnetization Broyden mixing: rms(total) = 0.11007E-01 rms(broyden)= 0.11000E-01 rms(prec ) = 0.25380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 2.5794 2.5794 1.1194 1.1194 1.1571 0.9030 0.9030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2865.31952631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38612918 PAW double counting = 5752.98818883 -5691.56978250 entropy T*S EENTRO = 0.02482610 eigenvalues EBANDS = -562.81431282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29948743 eV energy without entropy = -90.32431353 energy(sigma->0) = -90.30776280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3925782E-02 (-0.1173267E-03) number of electron 49.9999940 magnetization augmentation part 2.0512668 magnetization Broyden mixing: rms(total) = 0.92205E-02 rms(broyden)= 0.92130E-02 rms(prec ) = 0.17826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 3.4273 2.4584 1.8015 1.1349 1.1349 1.0179 0.7910 0.7910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2867.03779812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40889161 PAW double counting = 5739.41283517 -5677.98576311 entropy T*S EENTRO = 0.02448739 eigenvalues EBANDS = -561.13105626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30341321 eV energy without entropy = -90.32790061 energy(sigma->0) = -90.31157568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.2878584E-02 (-0.1179011E-03) number of electron 49.9999940 magnetization augmentation part 2.0501906 magnetization Broyden mixing: rms(total) = 0.55370E-02 rms(broyden)= 0.55174E-02 rms(prec ) = 0.10718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5553 3.8649 2.4876 2.0503 1.1022 1.1022 0.9640 0.9640 0.7311 0.7311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2868.45960525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43639582 PAW double counting = 5743.97074655 -5682.54364588 entropy T*S EENTRO = 0.02490305 eigenvalues EBANDS = -559.74007618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30629180 eV energy without entropy = -90.33119485 energy(sigma->0) = -90.31459282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1730716E-02 (-0.2274616E-04) number of electron 49.9999940 magnetization augmentation part 2.0501098 magnetization Broyden mixing: rms(total) = 0.32104E-02 rms(broyden)= 0.32052E-02 rms(prec ) = 0.68153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7304 5.0250 2.6642 2.3352 1.4041 1.1375 1.1375 1.1664 0.9861 0.7242 0.7242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2868.62400693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43044930 PAW double counting = 5743.87261015 -5682.44413915 entropy T*S EENTRO = 0.02465853 eigenvalues EBANDS = -559.57258450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30802251 eV energy without entropy = -90.33268104 energy(sigma->0) = -90.31624202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 694 total energy-change (2. order) :-0.2742696E-02 (-0.7026739E-04) number of electron 49.9999940 magnetization augmentation part 2.0506023 magnetization Broyden mixing: rms(total) = 0.33737E-02 rms(broyden)= 0.33714E-02 rms(prec ) = 0.50059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7099 5.5283 2.5775 2.3311 1.6093 1.0674 1.0674 1.1230 1.1230 0.9263 0.7603 0.6950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2868.92396804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42630007 PAW double counting = 5745.65428315 -5684.22592810 entropy T*S EENTRO = 0.02471364 eigenvalues EBANDS = -559.27115602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31076521 eV energy without entropy = -90.33547885 energy(sigma->0) = -90.31900309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.5737895E-03 (-0.2073684E-04) number of electron 49.9999940 magnetization augmentation part 2.0500391 magnetization Broyden mixing: rms(total) = 0.18616E-02 rms(broyden)= 0.18607E-02 rms(prec ) = 0.29917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7374 6.0327 2.8830 2.3463 1.6730 1.1436 1.1436 1.1742 1.1742 0.9757 0.8841 0.7091 0.7091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2868.95443773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42631865 PAW double counting = 5747.19472084 -5685.76756132 entropy T*S EENTRO = 0.02468045 eigenvalues EBANDS = -559.24004997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31133900 eV energy without entropy = -90.33601945 energy(sigma->0) = -90.31956582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.6754111E-03 (-0.1586936E-04) number of electron 49.9999940 magnetization augmentation part 2.0503586 magnetization Broyden mixing: rms(total) = 0.17526E-02 rms(broyden)= 0.17514E-02 rms(prec ) = 0.24422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7783 6.5352 3.1141 2.5366 2.0169 1.3702 1.1415 1.1415 1.0182 1.0182 0.9055 0.9055 0.7071 0.7071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2868.92585212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42194784 PAW double counting = 5746.97693979 -5685.54918258 entropy T*S EENTRO = 0.02467800 eigenvalues EBANDS = -559.26553543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31201441 eV energy without entropy = -90.33669241 energy(sigma->0) = -90.32024041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.3191447E-03 (-0.4642426E-05) number of electron 49.9999940 magnetization augmentation part 2.0504412 magnetization Broyden mixing: rms(total) = 0.68630E-03 rms(broyden)= 0.68582E-03 rms(prec ) = 0.99720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8575 7.1733 3.8089 2.5550 2.3532 1.4032 1.0731 1.0731 1.1252 1.1252 0.9772 0.9772 0.9266 0.7166 0.7166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2868.93271582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42173765 PAW double counting = 5746.34403611 -5684.91646286 entropy T*S EENTRO = 0.02469350 eigenvalues EBANDS = -559.25861223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31233355 eV energy without entropy = -90.33702706 energy(sigma->0) = -90.32056472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1303374E-03 (-0.3933013E-05) number of electron 49.9999940 magnetization augmentation part 2.0503915 magnetization Broyden mixing: rms(total) = 0.75605E-03 rms(broyden)= 0.75516E-03 rms(prec ) = 0.97711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8384 7.2066 4.0482 2.5677 2.2023 1.7135 1.0000 1.0000 1.1163 1.1163 1.2971 1.0228 1.0228 0.8273 0.7175 0.7175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2868.92214131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42117323 PAW double counting = 5746.03378242 -5684.60618683 entropy T*S EENTRO = 0.02469160 eigenvalues EBANDS = -559.26877309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31246389 eV energy without entropy = -90.33715549 energy(sigma->0) = -90.32069442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.5495766E-04 (-0.6758685E-06) number of electron 49.9999940 magnetization augmentation part 2.0503808 magnetization Broyden mixing: rms(total) = 0.20152E-03 rms(broyden)= 0.20138E-03 rms(prec ) = 0.31113E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9108 7.7010 4.5148 2.6066 2.6066 2.1474 1.5192 1.0234 1.0234 1.1038 1.1038 0.9920 0.9920 0.9054 0.9054 0.7138 0.7138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2868.92792303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42183746 PAW double counting = 5746.68108981 -5685.25356010 entropy T*S EENTRO = 0.02469730 eigenvalues EBANDS = -559.26365038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31251885 eV energy without entropy = -90.33721615 energy(sigma->0) = -90.32075128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.3200046E-04 (-0.1007233E-05) number of electron 49.9999940 magnetization augmentation part 2.0503516 magnetization Broyden mixing: rms(total) = 0.33697E-03 rms(broyden)= 0.33666E-03 rms(prec ) = 0.42447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8699 7.6881 4.6771 2.7768 2.5165 1.9084 0.9853 0.9853 1.3141 1.3141 1.1269 1.1269 1.2337 0.9455 0.8761 0.8761 0.7190 0.7190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2868.92337252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42171471 PAW double counting = 5746.63686061 -5685.20934309 entropy T*S EENTRO = 0.02469474 eigenvalues EBANDS = -559.26809539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31255085 eV energy without entropy = -90.33724559 energy(sigma->0) = -90.32078243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2928033E-05 (-0.1208058E-06) number of electron 49.9999940 magnetization augmentation part 2.0503516 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.36983889 -Hartree energ DENC = -2868.92412111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42170618 PAW double counting = 5746.51873419 -5685.09119418 entropy T*S EENTRO = 0.02469184 eigenvalues EBANDS = -559.26736079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31255378 eV energy without entropy = -90.33724562 energy(sigma->0) = -90.32078439 -------------------------------------------------------------------------------------------------------- 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 -79.6710 2 -79.5930 3 -79.6034 4 -79.5153 5 -93.0861 6 -93.0028 7 -92.9701 8 -92.6573 9 -39.5836 10 -39.5655 11 -39.5905 12 -39.6069 13 -39.5576 14 -39.4281 15 -39.5991 16 -39.5677 17 -39.5943 18 -43.9054 E-fermi : -5.6868 XC(G=0): -2.6684 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1596 2.00000 2 -23.9327 2.00000 3 -23.5773 2.00000 4 -23.2875 2.00000 5 -14.1080 2.00000 6 -13.3629 2.00000 7 -12.4752 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-.995E+01 0.298E+02 0.149E+02 -.156E-02 0.294E-03 0.212E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64938 2.60394 4.89889 -0.070678 -0.067100 0.107839 5.52240 5.04802 4.24552 0.019241 0.205864 -0.069011 2.87684 3.46782 6.77976 -0.059286 -0.017832 -0.099203 2.53835 5.80806 5.56557 -0.071059 0.099545 0.081396 3.25307 2.28969 5.69523 -0.069333 0.012651 0.069156 5.94735 3.49357 4.46958 0.028081 0.019836 -0.046253 2.45034 5.03555 7.03171 0.124329 -0.003767 -0.070811 5.76255 6.65806 3.99967 0.057376 -0.039466 -0.025646 3.42976 1.02251 6.46125 0.004047 0.076308 -0.010105 2.17377 2.14807 4.67591 0.004720 0.043271 0.041745 6.46457 2.92382 3.21010 0.056959 -0.074528 -0.217051 6.98504 3.43717 5.52396 0.085947 -0.048397 0.201420 1.04542 5.14376 7.53318 0.102646 -0.091019 0.101950 3.45439 5.58723 7.99669 -0.174747 -0.021564 -0.044585 4.48658 7.35736 4.30543 0.057711 0.086787 -0.005515 6.16091 6.90921 2.58126 -0.047491 -0.038305 -0.009388 6.87516 7.16319 4.86677 -0.091763 -0.036526 0.036008 2.02499 6.62814 5.47010 0.043300 -0.105758 -0.041945 ----------------------------------------------------------------------------------- total drift: 0.008764 0.004639 -0.006173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3125537782 eV energy without entropy= -90.3372456213 energy(sigma->0) = -90.32078439 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.986 0.004 4.223 2 1.231 2.985 0.004 4.220 3 1.234 2.975 0.005 4.214 4 1.245 2.945 0.011 4.200 5 0.669 0.952 0.308 1.928 6 0.670 0.970 0.322 1.963 7 0.673 0.954 0.297 1.924 8 0.686 0.976 0.204 1.865 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.154 0.001 0.000 0.155 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 161.621 User time (sec): 160.653 System time (sec): 0.968 Elapsed time (sec): 161.892 Maximum memory used (kb): 891064. Average memory used (kb): N/A Minor page faults: 174890 Major page faults: 0 Voluntary context switches: 5121