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 01:11:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.467 0.243 0.473- 6 1.64 5 1.64 2 0.552 0.476 0.366- 6 1.64 8 1.64 3 0.332 0.380 0.660- 5 1.64 7 1.65 4 0.269 0.645 0.621- 18 0.96 7 1.66 5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.263 0.515 0.724- 13 1.49 14 1.49 3 1.65 4 1.66 8 0.531 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.259 0.466- 5 1.49 11 0.671 0.256 0.326- 6 1.48 12 0.683 0.357 0.550- 6 1.49 13 0.118 0.490 0.748- 7 1.49 14 0.338 0.546 0.849- 7 1.49 15 0.389 0.672 0.342- 8 1.49 16 0.621 0.704 0.273- 8 1.49 17 0.565 0.690 0.510- 8 1.50 18 0.350 0.696 0.618- 4 0.96 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) 0.467324120 0.242685900 0.473348370 0.552380390 0.475634780 0.365579860 0.331570520 0.379949640 0.659947040 0.268810130 0.644535200 0.621173830 0.328039120 0.249483760 0.560325190 0.598259470 0.332047160 0.430227950 0.262562360 0.514913900 0.724215650 0.531426200 0.638562350 0.372307930 0.320153650 0.126010950 0.642869620 0.213382790 0.259416920 0.465655870 0.670968800 0.255685420 0.325748920 0.683280690 0.356670770 0.550361330 0.117932380 0.489756710 0.747793050 0.338449100 0.545927330 0.848625110 0.389475130 0.671812860 0.342138450 0.621434360 0.704018700 0.273107310 0.564532520 0.689556610 0.509546020 0.350104400 0.695849010 0.618086500 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) 0.46732412 0.24268590 0.47334837 0.55238039 0.47563478 0.36557986 0.33157052 0.37994964 0.65994704 0.26881013 0.64453520 0.62117383 0.32803912 0.24948376 0.56032519 0.59825947 0.33204716 0.43022795 0.26256236 0.51491390 0.72421565 0.53142620 0.63856235 0.37230793 0.32015365 0.12601095 0.64286962 0.21338279 0.25941692 0.46565587 0.67096880 0.25568542 0.32574892 0.68328069 0.35667077 0.55036133 0.11793238 0.48975671 0.74779305 0.33844910 0.54592733 0.84862511 0.38947513 0.67181286 0.34213845 0.62143436 0.70401870 0.27310731 0.56453252 0.68955661 0.50954602 0.35010440 0.69584901 0.61808650 position of ions in cartesian coordinates (Angst): 4.67324120 2.42685900 4.73348370 5.52380390 4.75634780 3.65579860 3.31570520 3.79949640 6.59947040 2.68810130 6.44535200 6.21173830 3.28039120 2.49483760 5.60325190 5.98259470 3.32047160 4.30227950 2.62562360 5.14913900 7.24215650 5.31426200 6.38562350 3.72307930 3.20153650 1.26010950 6.42869620 2.13382790 2.59416920 4.65655870 6.70968800 2.55685420 3.25748920 6.83280690 3.56670770 5.50361330 1.17932380 4.89756710 7.47793050 3.38449100 5.45927330 8.48625110 3.89475130 6.71812860 3.42138450 6.21434360 7.04018700 2.73107310 5.64532520 6.89556610 5.09546020 3.50104400 6.95849010 6.18086500 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1335 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3665000E+03 (-0.1429847E+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 = 869.50329138 -Hartree energ DENC = -2663.90769647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87368398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00604735 eigenvalues EBANDS = -271.68807287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.49997666 eV energy without entropy = 366.50602401 energy(sigma->0) = 366.50199244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3630843E+03 (-0.3497429E+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 = 869.50329138 -Hartree energ DENC = -2663.90769647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87368398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00275205 eigenvalues EBANDS = -634.78120552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.41564341 eV energy without entropy = 3.41289136 energy(sigma->0) = 3.41472606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9915078E+02 (-0.9880876E+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 = 869.50329138 -Hartree energ DENC = -2663.90769647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87368398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02029797 eigenvalues EBANDS = -733.94952783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.73513297 eV energy without entropy = -95.75543094 energy(sigma->0) = -95.74189896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4467826E+01 (-0.4458610E+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 = 869.50329138 -Hartree energ DENC = -2663.90769647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87368398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02652169 eigenvalues EBANDS = -738.42357743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20295886 eV energy without entropy = -100.22948055 energy(sigma->0) = -100.21179943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8828161E-01 (-0.8822811E-01) number of electron 50.0000061 magnetization augmentation part 2.6734604 magnetization Broyden mixing: rms(total) = 0.22202E+01 rms(broyden)= 0.22192E+01 rms(prec ) = 0.27306E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2663.90769647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87368398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02607240 eigenvalues EBANDS = -738.51140976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29124047 eV energy without entropy = -100.31731288 energy(sigma->0) = -100.29993127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8616770E+01 (-0.3117766E+01) number of electron 50.0000052 magnetization augmentation part 2.1092559 magnetization Broyden mixing: rms(total) = 0.11669E+01 rms(broyden)= 0.11665E+01 rms(prec ) = 0.12996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 1.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2766.85029604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63751696 PAW double counting = 3101.41106627 -3039.82394817 entropy T*S EENTRO = 0.01822389 eigenvalues EBANDS = -632.20547631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67447084 eV energy without entropy = -91.69269472 energy(sigma->0) = -91.68054546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8070415E+00 (-0.1821269E+00) number of electron 50.0000051 magnetization augmentation part 2.0230744 magnetization Broyden mixing: rms(total) = 0.48377E+00 rms(broyden)= 0.48370E+00 rms(prec ) = 0.58972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 1.1384 1.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2792.86920715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71657457 PAW double counting = 4717.62434992 -4656.14501255 entropy T*S EENTRO = 0.01681910 eigenvalues EBANDS = -607.34939581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86742934 eV energy without entropy = -90.88424845 energy(sigma->0) = -90.87303571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3790385E+00 (-0.5531876E-01) number of electron 50.0000052 magnetization augmentation part 2.0460153 magnetization Broyden mixing: rms(total) = 0.16792E+00 rms(broyden)= 0.16791E+00 rms(prec ) = 0.22821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.2063 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2807.86698634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95704397 PAW double counting = 5430.75660792 -5369.27988371 entropy T*S EENTRO = 0.01618280 eigenvalues EBANDS = -593.20979809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48839089 eV energy without entropy = -90.50457369 energy(sigma->0) = -90.49378516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8500419E-01 (-0.1355361E-01) number of electron 50.0000051 magnetization augmentation part 2.0492305 magnetization Broyden mixing: rms(total) = 0.42653E-01 rms(broyden)= 0.42630E-01 rms(prec ) = 0.84587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 2.3771 1.1063 1.1063 1.5020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2823.89976017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99025945 PAW double counting = 5738.81606172 -5677.39537716 entropy T*S EENTRO = 0.01587011 eigenvalues EBANDS = -578.06888322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40338670 eV energy without entropy = -90.41925681 energy(sigma->0) = -90.40867674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5252655E-02 (-0.4625468E-02) number of electron 50.0000051 magnetization augmentation part 2.0382752 magnetization Broyden mixing: rms(total) = 0.31701E-01 rms(broyden)= 0.31688E-01 rms(prec ) = 0.53664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5501 2.2946 2.2946 0.9175 1.1218 1.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2832.65810591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35803521 PAW double counting = 5773.08414012 -5711.67788205 entropy T*S EENTRO = 0.01557570 eigenvalues EBANDS = -569.65833968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39813404 eV energy without entropy = -90.41370974 energy(sigma->0) = -90.40332594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3947078E-02 (-0.6959247E-03) number of electron 50.0000051 magnetization augmentation part 2.0407832 magnetization Broyden mixing: rms(total) = 0.13463E-01 rms(broyden)= 0.13462E-01 rms(prec ) = 0.31729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 2.6918 1.9202 1.0198 1.2209 1.2406 1.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2833.60883801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30500837 PAW double counting = 5719.81006766 -5658.37036976 entropy T*S EENTRO = 0.01544416 eigenvalues EBANDS = -568.69183612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40208112 eV energy without entropy = -90.41752529 energy(sigma->0) = -90.40722918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3544239E-02 (-0.6787202E-03) number of electron 50.0000051 magnetization augmentation part 2.0449829 magnetization Broyden mixing: rms(total) = 0.12834E-01 rms(broyden)= 0.12823E-01 rms(prec ) = 0.22787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 2.6867 2.5466 0.9500 1.1273 1.1273 1.0993 1.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2836.05138851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37813311 PAW double counting = 5718.99233118 -5657.54007560 entropy T*S EENTRO = 0.01532644 eigenvalues EBANDS = -566.33839455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40562536 eV energy without entropy = -90.42095180 energy(sigma->0) = -90.41073417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2614868E-02 (-0.1461621E-03) number of electron 50.0000051 magnetization augmentation part 2.0437844 magnetization Broyden mixing: rms(total) = 0.75781E-02 rms(broyden)= 0.75770E-02 rms(prec ) = 0.14559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6609 3.3620 2.5255 2.0942 0.9339 1.0914 1.0914 1.0944 1.0944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2836.88634117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36384771 PAW double counting = 5700.58457702 -5639.12988029 entropy T*S EENTRO = 0.01532629 eigenvalues EBANDS = -565.49421237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40824023 eV energy without entropy = -90.42356652 energy(sigma->0) = -90.41334899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3009400E-02 (-0.1422738E-03) number of electron 50.0000051 magnetization augmentation part 2.0423008 magnetization Broyden mixing: rms(total) = 0.60826E-02 rms(broyden)= 0.60792E-02 rms(prec ) = 0.94101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7168 4.3945 2.4221 2.4221 1.1425 1.1425 1.0652 0.8921 0.9850 0.9850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2838.34665589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40034280 PAW double counting = 5711.15509908 -5649.70141060 entropy T*S EENTRO = 0.01527257 eigenvalues EBANDS = -564.07234016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41124963 eV energy without entropy = -90.42652220 energy(sigma->0) = -90.41634048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1966173E-02 (-0.3678611E-04) number of electron 50.0000051 magnetization augmentation part 2.0413128 magnetization Broyden mixing: rms(total) = 0.46618E-02 rms(broyden)= 0.46607E-02 rms(prec ) = 0.68013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7631 5.0783 2.6590 2.3471 1.0770 1.0770 1.3681 1.0697 1.0697 0.9424 0.9424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2838.84714158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41378296 PAW double counting = 5715.49708862 -5654.04612265 entropy T*S EENTRO = 0.01523700 eigenvalues EBANDS = -563.58450272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41321580 eV energy without entropy = -90.42845280 energy(sigma->0) = -90.41829480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1363878E-02 (-0.8587917E-04) number of electron 50.0000051 magnetization augmentation part 2.0433403 magnetization Broyden mixing: rms(total) = 0.38295E-02 rms(broyden)= 0.38250E-02 rms(prec ) = 0.52724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8696 5.8594 3.0419 2.6310 1.7673 1.0167 1.0167 1.1475 1.1475 1.1265 0.9587 0.8518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2838.76407480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39879963 PAW double counting = 5709.47073580 -5648.01518768 entropy T*S EENTRO = 0.01522540 eigenvalues EBANDS = -563.65852060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41457968 eV energy without entropy = -90.42980508 energy(sigma->0) = -90.41965481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.8193967E-03 (-0.1845629E-04) number of electron 50.0000051 magnetization augmentation part 2.0432174 magnetization Broyden mixing: rms(total) = 0.23419E-02 rms(broyden)= 0.23414E-02 rms(prec ) = 0.29489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8226 6.3261 3.0183 2.5009 2.0180 0.9941 0.9941 1.1347 1.1347 0.9628 0.9628 0.9794 0.8450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2838.84769557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39918504 PAW double counting = 5711.82578816 -5650.37089962 entropy T*S EENTRO = 0.01523592 eigenvalues EBANDS = -563.57545557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41539908 eV energy without entropy = -90.43063499 energy(sigma->0) = -90.42047771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1339296E-03 (-0.4251759E-05) number of electron 50.0000051 magnetization augmentation part 2.0431615 magnetization Broyden mixing: rms(total) = 0.15056E-02 rms(broyden)= 0.15053E-02 rms(prec ) = 0.19698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8934 6.6020 3.2336 2.4532 2.4532 1.5851 1.0268 1.0268 1.1669 1.1669 1.0759 1.0759 0.8740 0.8740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2838.80618201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39655109 PAW double counting = 5711.32002645 -5649.86479182 entropy T*S EENTRO = 0.01523298 eigenvalues EBANDS = -563.61481226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41553300 eV energy without entropy = -90.43076598 energy(sigma->0) = -90.42061066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2621848E-03 (-0.6380597E-05) number of electron 50.0000051 magnetization augmentation part 2.0426797 magnetization Broyden mixing: rms(total) = 0.59842E-03 rms(broyden)= 0.59732E-03 rms(prec ) = 0.80857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9161 7.2666 3.9901 2.6366 2.3125 1.6254 0.9929 0.9929 1.1052 1.1052 1.0781 1.0781 0.9486 0.8663 0.8274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2838.82017427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39765964 PAW double counting = 5713.64220123 -5652.18744074 entropy T*S EENTRO = 0.01522728 eigenvalues EBANDS = -563.60171088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41579519 eV energy without entropy = -90.43102247 energy(sigma->0) = -90.42087095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3057232E-04 (-0.6497826E-06) number of electron 50.0000051 magnetization augmentation part 2.0426442 magnetization Broyden mixing: rms(total) = 0.58682E-03 rms(broyden)= 0.58666E-03 rms(prec ) = 0.73575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8879 7.3827 4.0078 2.6458 2.2118 1.8406 1.0372 1.0372 1.0946 1.0946 1.1476 1.1476 0.9552 0.9433 0.9433 0.8287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2838.81668268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39747970 PAW double counting = 5713.65667972 -5652.20198982 entropy T*S EENTRO = 0.01522877 eigenvalues EBANDS = -563.60498402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41582576 eV energy without entropy = -90.43105453 energy(sigma->0) = -90.42090202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.3467503E-04 (-0.8101499E-06) number of electron 50.0000051 magnetization augmentation part 2.0426615 magnetization Broyden mixing: rms(total) = 0.55183E-03 rms(broyden)= 0.55164E-03 rms(prec ) = 0.69421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9547 7.6693 4.5593 2.7621 2.6620 2.0824 1.0280 1.0280 1.1502 1.1502 1.3306 1.1530 1.1530 0.9122 0.9122 0.8955 0.8277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2838.81991138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39798482 PAW double counting = 5713.14202153 -5651.68750818 entropy T*S EENTRO = 0.01523138 eigenvalues EBANDS = -563.60212118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41586044 eV energy without entropy = -90.43109182 energy(sigma->0) = -90.42093756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.2557501E-04 (-0.4286420E-06) number of electron 50.0000051 magnetization augmentation part 2.0426680 magnetization Broyden mixing: rms(total) = 0.40786E-03 rms(broyden)= 0.40782E-03 rms(prec ) = 0.51373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9086 7.7529 4.5681 2.7408 2.7408 2.1626 1.6906 1.0091 1.0091 1.0923 1.0923 1.0898 1.0898 0.9500 0.9500 0.8930 0.8440 0.7717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2838.80772299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39744892 PAW double counting = 5712.47649820 -5651.02196631 entropy T*S EENTRO = 0.01523115 eigenvalues EBANDS = -563.61381755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41588601 eV energy without entropy = -90.43111716 energy(sigma->0) = -90.42096306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2672036E-05 (-0.3789967E-06) number of electron 50.0000051 magnetization augmentation part 2.0426680 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.50329138 -Hartree energ DENC = -2838.79955195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39692940 PAW double counting = 5712.22215325 -5650.76747082 entropy T*S EENTRO = 0.01522892 eigenvalues EBANDS = -563.62162007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41588868 eV energy without entropy = -90.43111760 energy(sigma->0) = -90.42096499 -------------------------------------------------------------------------------------------------------- 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 -79.6583 2 -79.7093 3 -79.6898 4 -79.6253 5 -93.1236 6 -93.1009 7 -93.0138 8 -92.8296 9 -39.6618 10 -39.6438 11 -39.6362 12 -39.6192 13 -39.6650 14 -39.6292 15 -39.7198 16 -39.7553 17 -39.8599 18 -44.0445 E-fermi : -5.7879 XC(G=0): -2.6527 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2298 2.00000 2 -24.0256 2.00000 3 -23.6817 2.00000 4 -23.3441 2.00000 5 -14.0764 2.00000 6 -13.4454 2.00000 7 -12.6027 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0.177E+02 0.139E+02 0.284E+02 -.234E-02 0.121E-02 0.583E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67324 2.42686 4.73348 -0.003095 0.015538 0.010406 5.52380 4.75635 3.65580 0.020295 -0.040146 0.000158 3.31571 3.79950 6.59947 -0.044545 0.012601 0.024778 2.68810 6.44535 6.21174 -0.435598 -0.356735 0.103672 3.28039 2.49484 5.60325 0.013156 0.000450 -0.013382 5.98259 3.32047 4.30228 0.024675 0.028438 -0.021855 2.62562 5.14914 7.24216 0.035131 0.090273 -0.056151 5.31426 6.38562 3.72308 0.002186 0.020135 -0.007805 3.20154 1.26011 6.42870 -0.000743 0.002205 -0.001309 2.13383 2.59417 4.65656 -0.004561 0.010482 0.024093 6.70969 2.55685 3.25749 -0.007500 -0.012389 0.000762 6.83281 3.56671 5.50361 -0.019892 0.017638 -0.013742 1.17932 4.89757 7.47793 0.026655 0.016227 -0.008924 3.38449 5.45927 8.48625 -0.027975 -0.040289 0.015505 3.89475 6.71813 3.42138 0.008158 -0.003527 -0.033321 6.21434 7.04019 2.73107 0.010165 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2.948 0.011 4.205 5 0.671 0.956 0.306 1.934 6 0.671 0.957 0.308 1.935 7 0.673 0.959 0.298 1.930 8 0.686 0.978 0.206 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.474 User time (sec): 159.602 System time (sec): 0.872 Elapsed time (sec): 160.778 Maximum memory used (kb): 889084. Average memory used (kb): N/A Minor page faults: 181400 Major page faults: 0 Voluntary context switches: 4983