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 03:23:17 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 0.473 0.233 0.482- 5 1.63 6 1.65 2 0.577 0.476 0.438- 6 1.60 8 1.63 3 0.306 0.353 0.664- 7 1.64 5 1.66 4 0.330 0.570 0.510- 7 1.68 8 1.69 5 0.333 0.221 0.567- 10 1.49 9 1.49 1 1.63 3 1.66 6 0.608 0.320 0.450- 11 1.47 12 1.47 2 1.60 1 1.65 7 0.282 0.515 0.661- 14 1.48 13 1.51 3 1.64 4 1.68 8 0.482 0.609 0.448- 16 1.50 17 1.51 2 1.63 4 1.69 9 0.334 0.107 0.663- 5 1.49 10 0.223 0.214 0.467- 5 1.49 11 0.662 0.277 0.321- 6 1.47 12 0.705 0.304 0.560- 6 1.47 13 0.138 0.537 0.700- 7 1.51 14 0.372 0.588 0.753- 7 1.48 15 0.396 0.818 0.505- 16 0.474 0.660 0.307- 8 1.50 17 0.583 0.697 0.520- 8 1.51 18 0.332 0.774 0.516- 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) 0.472508580 0.232773510 0.482498710 0.577110800 0.476465220 0.438268030 0.306168040 0.353013600 0.664259200 0.330193520 0.569741390 0.509860850 0.333255940 0.221390050 0.567147150 0.608476990 0.319792770 0.450043380 0.281567190 0.514793800 0.660812840 0.482391170 0.609277860 0.447837840 0.333751020 0.106563390 0.662694710 0.223085260 0.213944300 0.467031570 0.662126430 0.276723400 0.320645920 0.704956240 0.304153390 0.560254480 0.137651570 0.537028140 0.700390170 0.371708350 0.587881220 0.752576670 0.395789880 0.817543530 0.504888030 0.474239580 0.659914950 0.306802240 0.582653660 0.697081390 0.519544440 0.332451750 0.774435930 0.515501760 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) 0.47250858 0.23277351 0.48249871 0.57711080 0.47646522 0.43826803 0.30616804 0.35301360 0.66425920 0.33019352 0.56974139 0.50986085 0.33325594 0.22139005 0.56714715 0.60847699 0.31979277 0.45004338 0.28156719 0.51479380 0.66081284 0.48239117 0.60927786 0.44783784 0.33375102 0.10656339 0.66269471 0.22308526 0.21394430 0.46703157 0.66212643 0.27672340 0.32064592 0.70495624 0.30415339 0.56025448 0.13765157 0.53702814 0.70039017 0.37170835 0.58788122 0.75257667 0.39578988 0.81754353 0.50488803 0.47423958 0.65991495 0.30680224 0.58265366 0.69708139 0.51954444 0.33245175 0.77443593 0.51550176 position of ions in cartesian coordinates (Angst): 4.72508580 2.32773510 4.82498710 5.77110800 4.76465220 4.38268030 3.06168040 3.53013600 6.64259200 3.30193520 5.69741390 5.09860850 3.33255940 2.21390050 5.67147150 6.08476990 3.19792770 4.50043380 2.81567190 5.14793800 6.60812840 4.82391170 6.09277860 4.47837840 3.33751020 1.06563390 6.62694710 2.23085260 2.13944300 4.67031570 6.62126430 2.76723400 3.20645920 7.04956240 3.04153390 5.60254480 1.37651570 5.37028140 7.00390170 3.71708350 5.87881220 7.52576670 3.95789880 8.17543530 5.04888030 4.74239580 6.59914950 3.06802240 5.82653660 6.97081390 5.19544440 3.32451750 7.74435930 5.15501760 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3713518E+03 (-0.1434808E+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 = 1136.46979135 -Hartree energ DENC = -2927.23631335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47056154 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01647867 eigenvalues EBANDS = -271.06056361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.35181524 eV energy without entropy = 371.36829392 energy(sigma->0) = 371.35730813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3676150E+03 (-0.3559594E+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 = 1136.46979135 -Hartree energ DENC = -2927.23631335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47056154 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00940772 eigenvalues EBANDS = -638.70146115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.73680409 eV energy without entropy = 3.72739637 energy(sigma->0) = 3.73366819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9954871E+02 (-0.9919207E+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 = 1136.46979135 -Hartree energ DENC = -2927.23631335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47056154 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01674022 eigenvalues EBANDS = -738.25750625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.81190851 eV energy without entropy = -95.82864873 energy(sigma->0) = -95.81748858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4551716E+01 (-0.4540020E+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 = 1136.46979135 -Hartree energ DENC = -2927.23631335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47056154 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02229750 eigenvalues EBANDS = -742.81478000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36362497 eV energy without entropy = -100.38592247 energy(sigma->0) = -100.37105747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9007265E-01 (-0.9002963E-01) number of electron 50.0000037 magnetization augmentation part 2.6925257 magnetization Broyden mixing: rms(total) = 0.22610E+01 rms(broyden)= 0.22601E+01 rms(prec ) = 0.27615E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -2927.23631335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47056154 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02198186 eigenvalues EBANDS = -742.90453701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.45369762 eV energy without entropy = -100.47567949 energy(sigma->0) = -100.46102491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8567269E+01 (-0.3050780E+01) number of electron 50.0000029 magnetization augmentation part 2.1261815 magnetization Broyden mixing: rms(total) = 0.11866E+01 rms(broyden)= 0.11862E+01 rms(prec ) = 0.13170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 1.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3028.59142337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.19002071 PAW double counting = 3148.12865878 -3086.49939464 entropy T*S EENTRO = 0.01785705 eigenvalues EBANDS = -638.23708966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.88642858 eV energy without entropy = -91.90428563 energy(sigma->0) = -91.89238093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8288374E+00 (-0.1731644E+00) number of electron 50.0000029 magnetization augmentation part 2.0363821 magnetization Broyden mixing: rms(total) = 0.48109E+00 rms(broyden)= 0.48102E+00 rms(prec ) = 0.58585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 1.1196 1.4178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3055.14399593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.30374127 PAW double counting = 4857.40536703 -4795.89814676 entropy T*S EENTRO = 0.01445210 eigenvalues EBANDS = -612.84395145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05759118 eV energy without entropy = -91.07204328 energy(sigma->0) = -91.06240855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3755503E+00 (-0.5529000E-01) number of electron 50.0000030 magnetization augmentation part 2.0582420 magnetization Broyden mixing: rms(total) = 0.16812E+00 rms(broyden)= 0.16810E+00 rms(prec ) = 0.22856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 2.1804 1.1102 1.1102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3070.48005539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.53876779 PAW double counting = 5598.97032597 -5537.46333885 entropy T*S EENTRO = 0.01267558 eigenvalues EBANDS = -598.36535848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.68204083 eV energy without entropy = -90.69471641 energy(sigma->0) = -90.68626602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8820661E-01 (-0.1291844E-01) number of electron 50.0000030 magnetization augmentation part 2.0593286 magnetization Broyden mixing: rms(total) = 0.42685E-01 rms(broyden)= 0.42662E-01 rms(prec ) = 0.86479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 2.3887 1.0920 1.0920 1.5283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3086.72849716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54867646 PAW double counting = 5898.21065751 -5836.76038357 entropy T*S EENTRO = 0.01224346 eigenvalues EBANDS = -582.98147346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59383422 eV energy without entropy = -90.60607768 energy(sigma->0) = -90.59791537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9571906E-02 (-0.3406455E-02) number of electron 50.0000030 magnetization augmentation part 2.0511349 magnetization Broyden mixing: rms(total) = 0.28056E-01 rms(broyden)= 0.28046E-01 rms(prec ) = 0.53736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 2.5111 2.5111 0.9550 1.1483 1.1483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3095.51623517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89759565 PAW double counting = 5919.12852700 -5857.68898345 entropy T*S EENTRO = 0.01215792 eigenvalues EBANDS = -574.52226681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58426231 eV energy without entropy = -90.59642023 energy(sigma->0) = -90.58831495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4156601E-02 (-0.9125543E-03) number of electron 50.0000030 magnetization augmentation part 2.0566218 magnetization Broyden mixing: rms(total) = 0.14779E-01 rms(broyden)= 0.14772E-01 rms(prec ) = 0.30048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5759 2.6134 2.2501 0.9697 1.3131 1.1545 1.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3098.35933496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86895013 PAW double counting = 5838.07547899 -5776.59465870 entropy T*S EENTRO = 0.01211356 eigenvalues EBANDS = -571.69591048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58841891 eV energy without entropy = -90.60053248 energy(sigma->0) = -90.59245677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2257216E-02 (-0.1693082E-03) number of electron 50.0000030 magnetization augmentation part 2.0552693 magnetization Broyden mixing: rms(total) = 0.86981E-02 rms(broyden)= 0.86971E-02 rms(prec ) = 0.20048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7295 3.3988 2.4142 2.0909 1.1339 1.1339 0.9459 0.9888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3100.53995621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94862035 PAW double counting = 5857.96443779 -5796.48491628 entropy T*S EENTRO = 0.01207303 eigenvalues EBANDS = -569.59587737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59067613 eV energy without entropy = -90.60274916 energy(sigma->0) = -90.59470047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.4229600E-02 (-0.1901028E-03) number of electron 50.0000030 magnetization augmentation part 2.0548949 magnetization Broyden mixing: rms(total) = 0.60517E-02 rms(broyden)= 0.60490E-02 rms(prec ) = 0.10992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6804 3.4876 2.4806 2.1623 0.9324 1.1091 1.1091 1.0809 1.0809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3102.63314622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97308619 PAW double counting = 5854.60099173 -5793.11372447 entropy T*S EENTRO = 0.01204960 eigenvalues EBANDS = -567.53910509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59490573 eV energy without entropy = -90.60695533 energy(sigma->0) = -90.59892226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2519076E-02 (-0.6081843E-04) number of electron 50.0000030 magnetization augmentation part 2.0550201 magnetization Broyden mixing: rms(total) = 0.33198E-02 rms(broyden)= 0.33177E-02 rms(prec ) = 0.68161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8362 5.0613 2.6422 2.2827 1.2736 0.9168 1.0938 1.0938 1.0808 1.0808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3103.08786313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97479744 PAW double counting = 5855.52748539 -5794.04189360 entropy T*S EENTRO = 0.01207142 eigenvalues EBANDS = -567.08696488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59742481 eV energy without entropy = -90.60949623 energy(sigma->0) = -90.60144861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.2392455E-02 (-0.3890386E-04) number of electron 50.0000030 magnetization augmentation part 2.0541798 magnetization Broyden mixing: rms(total) = 0.33856E-02 rms(broyden)= 0.33842E-02 rms(prec ) = 0.51217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8314 5.6702 2.7157 2.2806 1.6956 1.0998 1.0998 0.9063 0.9063 0.9701 0.9701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3103.55478341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98043658 PAW double counting = 5860.08574161 -5798.60264939 entropy T*S EENTRO = 0.01208301 eigenvalues EBANDS = -566.62558820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59981726 eV energy without entropy = -90.61190027 energy(sigma->0) = -90.60384493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1042247E-02 (-0.1587760E-04) number of electron 50.0000030 magnetization augmentation part 2.0541283 magnetization Broyden mixing: rms(total) = 0.17463E-02 rms(broyden)= 0.17453E-02 rms(prec ) = 0.29221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9706 6.7077 3.0733 2.5181 1.9584 1.1649 1.1649 1.1910 0.9443 0.9443 1.0048 1.0048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3103.57101206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97628926 PAW double counting = 5858.78420185 -5797.30044357 entropy T*S EENTRO = 0.01207754 eigenvalues EBANDS = -566.60691507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60085951 eV energy without entropy = -90.61293705 energy(sigma->0) = -90.60488536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.1099619E-02 (-0.1887367E-04) number of electron 50.0000030 magnetization augmentation part 2.0548678 magnetization Broyden mixing: rms(total) = 0.16179E-02 rms(broyden)= 0.16169E-02 rms(prec ) = 0.21419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9627 6.9587 3.3870 2.5208 2.1497 1.4897 1.1269 1.1269 0.9173 0.9642 0.9642 0.9733 0.9733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3103.48116600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96857776 PAW double counting = 5856.91260530 -5795.42723927 entropy T*S EENTRO = 0.01207908 eigenvalues EBANDS = -566.69175855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60195913 eV energy without entropy = -90.61403821 energy(sigma->0) = -90.60598549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2304670E-03 (-0.2244632E-05) number of electron 50.0000030 magnetization augmentation part 2.0547281 magnetization Broyden mixing: rms(total) = 0.81688E-03 rms(broyden)= 0.81678E-03 rms(prec ) = 0.10725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0456 7.4227 4.0672 2.6839 2.3889 1.7310 1.0309 1.0309 1.1419 1.1419 1.0636 1.0636 0.9157 0.9108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3103.50326578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96943614 PAW double counting = 5856.75561812 -5795.27071283 entropy T*S EENTRO = 0.01208514 eigenvalues EBANDS = -566.67029293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60218959 eV energy without entropy = -90.61427473 energy(sigma->0) = -90.60621797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.1522168E-03 (-0.3661943E-05) number of electron 50.0000030 magnetization augmentation part 2.0544462 magnetization Broyden mixing: rms(total) = 0.53741E-03 rms(broyden)= 0.53670E-03 rms(prec ) = 0.71190E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9631 7.4349 4.1654 2.5484 2.4569 1.7666 1.0548 1.0548 1.0810 1.0810 1.0606 1.0606 0.8874 0.9154 0.9154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3103.49901169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96975734 PAW double counting = 5857.43347642 -5795.94876365 entropy T*S EENTRO = 0.01208814 eigenvalues EBANDS = -566.67483092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60234181 eV energy without entropy = -90.61442996 energy(sigma->0) = -90.60637119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2001481E-04 (-0.4270539E-06) number of electron 50.0000030 magnetization augmentation part 2.0545508 magnetization Broyden mixing: rms(total) = 0.20853E-03 rms(broyden)= 0.20840E-03 rms(prec ) = 0.30212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9852 7.7358 4.4089 2.6151 2.6151 1.7859 1.0938 1.0938 1.3744 1.1490 1.1490 1.0141 1.0141 0.9317 0.8984 0.8984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3103.47700985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96869975 PAW double counting = 5857.11851647 -5795.63353813 entropy T*S EENTRO = 0.01208494 eigenvalues EBANDS = -566.69605757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60236183 eV energy without entropy = -90.61444677 energy(sigma->0) = -90.60639014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.2873540E-04 (-0.3865490E-06) number of electron 50.0000030 magnetization augmentation part 2.0545571 magnetization Broyden mixing: rms(total) = 0.11906E-03 rms(broyden)= 0.11888E-03 rms(prec ) = 0.17385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9936 7.8229 4.7701 2.6917 2.6917 1.9560 1.8700 1.0496 1.0496 1.1254 1.1254 1.0043 1.0043 0.9276 0.9276 0.9408 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3103.48207596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96914335 PAW double counting = 5857.30641363 -5795.82158537 entropy T*S EENTRO = 0.01208453 eigenvalues EBANDS = -566.69131329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60239056 eV energy without entropy = -90.61447510 energy(sigma->0) = -90.60641874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1080285E-04 (-0.1300384E-06) number of electron 50.0000030 magnetization augmentation part 2.0545485 magnetization Broyden mixing: rms(total) = 0.10885E-03 rms(broyden)= 0.10883E-03 rms(prec ) = 0.14449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9998 7.9674 4.9974 3.0408 2.4610 2.4610 1.7880 1.0938 1.0938 1.1661 1.1661 0.9987 0.9987 1.0505 1.0505 0.9051 0.9051 0.8536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3103.48854918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96944587 PAW double counting = 5857.43148940 -5795.94675718 entropy T*S EENTRO = 0.01208492 eigenvalues EBANDS = -566.68505773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60240136 eV energy without entropy = -90.61448628 energy(sigma->0) = -90.60642967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.2852935E-05 (-0.4522129E-07) number of electron 50.0000030 magnetization augmentation part 2.0545485 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.46979135 -Hartree energ DENC = -3103.49133552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96959500 PAW double counting = 5857.48990117 -5796.00522878 entropy T*S EENTRO = 0.01208563 eigenvalues EBANDS = -566.68236427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60240422 eV energy without entropy = -90.61448985 energy(sigma->0) = -90.60643276 -------------------------------------------------------------------------------------------------------- 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 -79.7213 2 -79.6155 3 -79.7004 4 -79.7599 5 -93.1561 6 -92.9415 7 -93.3209 8 -93.2492 9 -39.6759 10 -39.5962 11 -39.6400 12 -39.5693 13 -39.9249 14 -39.7956 15 -40.6937 16 -39.5649 17 -39.4648 18 -40.8702 E-fermi : -5.5675 XC(G=0): -2.5650 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3266 2.00000 2 -23.8208 2.00000 3 -23.7554 2.00000 4 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-.508E+01 0.913E+01 0.132E+02 -.500E-03 0.285E-03 -.838E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72509 2.32774 4.82499 0.137996 -0.103715 0.068039 5.77111 4.76465 4.38268 -0.385203 0.318055 -0.063587 3.06168 3.53014 6.64259 0.137186 -0.184845 0.009072 3.30194 5.69741 5.09861 0.461281 -0.165952 0.064978 3.33256 2.21390 5.67147 -0.417532 0.154814 0.274687 6.08477 3.19793 4.50043 0.005732 -0.675189 0.152733 2.81567 5.14794 6.60813 0.228080 0.016944 -0.337027 4.82391 6.09278 4.47838 0.383609 0.196631 -0.326509 3.33751 1.06563 6.62695 0.128116 -0.001110 -0.230388 2.23085 2.13944 4.67032 0.005337 -0.099030 0.049215 6.62126 2.76723 3.20646 0.134504 -0.290942 -0.291876 7.04956 3.04153 5.60254 0.208795 -0.194947 0.210449 1.37652 5.37028 7.00390 0.312855 0.137978 -0.474315 3.71708 5.87881 7.52577 0.064066 -0.082101 0.355355 3.95790 8.17544 5.04888 -0.598149 0.157203 0.126120 4.74240 6.59915 3.06802 -0.490877 -0.013536 0.300900 5.82654 6.97081 5.19544 -0.773366 0.034056 0.274053 3.32452 7.74436 5.15502 0.457571 0.795686 -0.161897 ----------------------------------------------------------------------------------- total drift: -0.017043 -0.007336 -0.010202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6024042173 eV energy without entropy= -90.6144898509 energy(sigma->0) = -90.60643276 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.978 0.005 4.218 2 1.236 3.000 0.005 4.241 3 1.237 2.970 0.005 4.212 4 1.242 2.937 0.006 4.184 5 0.672 0.951 0.304 1.926 6 0.676 0.984 0.330 1.990 7 0.673 0.947 0.293 1.913 8 0.669 0.928 0.292 1.889 9 0.151 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.155 0.001 0.000 0.156 12 0.155 0.001 0.000 0.155 13 0.148 0.001 0.000 0.149 14 0.154 0.001 0.000 0.154 15 0.156 0.001 0.000 0.157 16 0.150 0.001 0.000 0.151 17 0.149 0.001 0.000 0.150 18 0.152 0.001 0.000 0.153 -------------------------------------------------- tot 9.16 15.70 1.24 26.10 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.682 User time (sec): 161.842 System time (sec): 0.840 Elapsed time (sec): 162.799 Maximum memory used (kb): 895488. Average memory used (kb): N/A Minor page faults: 179085 Major page faults: 0 Voluntary context switches: 3881