vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:41:01 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.230 0.483- 6 1.61 5 1.65 2 0.562 0.463 0.381- 8 1.62 6 1.70 3 0.332 0.360 0.665- 5 1.58 7 1.72 4 0.324 0.629 0.578- 7 1.78 5 0.331 0.233 0.572- 9 1.47 10 1.48 3 1.58 1 1.65 6 0.603 0.309 0.440- 11 1.48 12 1.48 1 1.61 2 1.70 7 0.275 0.517 0.707- 14 1.45 13 1.46 3 1.72 4 1.78 8 0.516 0.616 0.413- 17 1.44 16 1.53 2 1.62 9 0.330 0.116 0.662- 5 1.47 10 0.216 0.235 0.480- 5 1.48 11 0.667 0.237 0.328- 6 1.48 12 0.695 0.328 0.555- 6 1.48 13 0.129 0.509 0.707- 7 1.46 14 0.344 0.551 0.830- 7 1.45 15 0.354 0.792 0.376- 16 0.555 0.693 0.287- 8 1.53 17 0.585 0.678 0.523- 8 1.44 18 0.322 0.776 0.544- 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) 0.470298870 0.230350150 0.483446770 0.562099370 0.463365670 0.381048300 0.332053840 0.360305220 0.665217540 0.323802870 0.628528200 0.577864640 0.331314040 0.232925750 0.572355970 0.603263560 0.309364750 0.439869670 0.274928360 0.516667900 0.707449210 0.515821050 0.615637430 0.412942820 0.330208030 0.116104170 0.662305040 0.215928990 0.235100860 0.479717170 0.666919650 0.237348050 0.327664500 0.694634380 0.327958820 0.554954770 0.129398570 0.508706940 0.706532300 0.343981540 0.551276770 0.830054990 0.353526210 0.791516660 0.375984950 0.554539520 0.693222800 0.286796420 0.584921610 0.678174810 0.522739760 0.322445680 0.775963000 0.544113160 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) 0.47029887 0.23035015 0.48344677 0.56209937 0.46336567 0.38104830 0.33205384 0.36030522 0.66521754 0.32380287 0.62852820 0.57786464 0.33131404 0.23292575 0.57235597 0.60326356 0.30936475 0.43986967 0.27492836 0.51666790 0.70744921 0.51582105 0.61563743 0.41294282 0.33020803 0.11610417 0.66230504 0.21592899 0.23510086 0.47971717 0.66691965 0.23734805 0.32766450 0.69463438 0.32795882 0.55495477 0.12939857 0.50870694 0.70653230 0.34398154 0.55127677 0.83005499 0.35352621 0.79151666 0.37598495 0.55453952 0.69322280 0.28679642 0.58492161 0.67817481 0.52273976 0.32244568 0.77596300 0.54411316 position of ions in cartesian coordinates (Angst): 4.70298870 2.30350150 4.83446770 5.62099370 4.63365670 3.81048300 3.32053840 3.60305220 6.65217540 3.23802870 6.28528200 5.77864640 3.31314040 2.32925750 5.72355970 6.03263560 3.09364750 4.39869670 2.74928360 5.16667900 7.07449210 5.15821050 6.15637430 4.12942820 3.30208030 1.16104170 6.62305040 2.15928990 2.35100860 4.79717170 6.66919650 2.37348050 3.27664500 6.94634380 3.27958820 5.54954770 1.29398570 5.08706940 7.06532300 3.43981540 5.51276770 8.30054990 3.53526210 7.91516660 3.75984950 5.54539520 6.93222800 2.86796420 5.84921610 6.78174810 5.22739760 3.22445680 7.75963000 5.44113160 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1340 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3610348E+03 (-0.1418042E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2707.86595602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82921867 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02279982 eigenvalues EBANDS = -257.75185679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 361.03483051 eV energy without entropy = 361.05763033 energy(sigma->0) = 361.04243045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3534203E+03 (-0.3401888E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2707.86595602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82921867 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00316249 eigenvalues EBANDS = -611.19808148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7.61456813 eV energy without entropy = 7.61140564 energy(sigma->0) = 7.61351397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9769014E+02 (-0.9696108E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2707.86595602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82921867 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01309698 eigenvalues EBANDS = -708.89815850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07557440 eV energy without entropy = -90.08867138 energy(sigma->0) = -90.07994006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4642069E+01 (-0.4621016E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2707.86595602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82921867 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160624 eigenvalues EBANDS = -713.53873705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.71764369 eV energy without entropy = -94.72924993 energy(sigma->0) = -94.72151244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.1015216E+00 (-0.1014806E+00) number of electron 50.0000022 magnetization augmentation part 2.6301770 magnetization Broyden mixing: rms(total) = 0.21809E+01 rms(broyden)= 0.21800E+01 rms(prec ) = 0.27082E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2707.86595602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82921867 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160677 eigenvalues EBANDS = -713.64025914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.81916525 eV energy without entropy = -94.83077202 energy(sigma->0) = -94.82303417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8387202E+01 (-0.3188310E+01) number of electron 50.0000014 magnetization augmentation part 1.9766610 magnetization Broyden mixing: rms(total) = 0.11533E+01 rms(broyden)= 0.11527E+01 rms(prec ) = 0.12918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0578 1.0578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2808.33210057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.33358309 PAW double counting = 3003.30007595 -2941.57353474 entropy T*S EENTRO = 0.01167152 eigenvalues EBANDS = -609.92821628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.43196335 eV energy without entropy = -86.44363487 energy(sigma->0) = -86.43585386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7805391E+00 (-0.2384915E+00) number of electron 50.0000012 magnetization augmentation part 1.9636475 magnetization Broyden mixing: rms(total) = 0.50179E+00 rms(broyden)= 0.50171E+00 rms(prec ) = 0.61473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2261 0.9479 1.5044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2821.13531972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59331373 PAW double counting = 4292.02304494 -4230.24420094 entropy T*S EENTRO = 0.01169709 eigenvalues EBANDS = -597.65651705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.65142428 eV energy without entropy = -85.66312136 energy(sigma->0) = -85.65532331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3966724E+00 (-0.6986548E-01) number of electron 50.0000013 magnetization augmentation part 1.9549781 magnetization Broyden mixing: rms(total) = 0.18198E+00 rms(broyden)= 0.18196E+00 rms(prec ) = 0.24053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 1.9788 0.9337 1.1167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2839.33656062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.97010865 PAW double counting = 5072.44926910 -5010.70170671 entropy T*S EENTRO = 0.01170253 eigenvalues EBANDS = -580.40412252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.25475190 eV energy without entropy = -85.26645443 energy(sigma->0) = -85.25865274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7153641E-01 (-0.1690476E-01) number of electron 50.0000014 magnetization augmentation part 1.9641801 magnetization Broyden mixing: rms(total) = 0.63090E-01 rms(broyden)= 0.63066E-01 rms(prec ) = 0.10649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4291 2.3005 0.9088 1.2535 1.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2851.35202840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73490651 PAW double counting = 5319.90420734 -5258.17425677 entropy T*S EENTRO = 0.01171097 eigenvalues EBANDS = -569.06431282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.18321549 eV energy without entropy = -85.19492646 energy(sigma->0) = -85.18711915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1495404E-01 (-0.5777965E-02) number of electron 50.0000013 magnetization augmentation part 1.9574209 magnetization Broyden mixing: rms(total) = 0.37119E-01 rms(broyden)= 0.37094E-01 rms(prec ) = 0.67167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 2.2618 1.5365 0.8652 0.9746 0.9746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2859.65017021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12605381 PAW double counting = 5373.69412353 -5311.99013734 entropy T*S EENTRO = 0.01172171 eigenvalues EBANDS = -561.11641063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.16826145 eV energy without entropy = -85.17998316 energy(sigma->0) = -85.17216869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1916469E-04 (-0.1269229E-02) number of electron 50.0000014 magnetization augmentation part 1.9534601 magnetization Broyden mixing: rms(total) = 0.20823E-01 rms(broyden)= 0.20811E-01 rms(prec ) = 0.46599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 2.4847 2.2674 0.8727 0.8727 1.0568 1.0568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2861.21009060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14013176 PAW double counting = 5347.95741906 -5286.24083461 entropy T*S EENTRO = 0.01171933 eigenvalues EBANDS = -559.58318323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.16828062 eV energy without entropy = -85.17999994 energy(sigma->0) = -85.17218706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.2732446E-02 (-0.9541447E-03) number of electron 50.0000014 magnetization augmentation part 1.9593939 magnetization Broyden mixing: rms(total) = 0.15152E-01 rms(broyden)= 0.15144E-01 rms(prec ) = 0.29325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 2.4446 2.4446 0.9773 0.9824 0.9824 0.9268 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2864.51899632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21482219 PAW double counting = 5315.29688092 -5253.55930989 entropy T*S EENTRO = 0.01171956 eigenvalues EBANDS = -556.37268720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.17101306 eV energy without entropy = -85.18273262 energy(sigma->0) = -85.17491958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 767 total energy-change (2. order) :-0.2960184E-02 (-0.1404905E-03) number of electron 50.0000014 magnetization augmentation part 1.9569350 magnetization Broyden mixing: rms(total) = 0.81988E-02 rms(broyden)= 0.81972E-02 rms(prec ) = 0.19212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5398 3.1530 2.5036 1.8625 0.9844 0.9844 1.0688 0.8807 0.8807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2866.00502905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.24900472 PAW double counting = 5312.09058249 -5250.35208257 entropy T*S EENTRO = 0.01172037 eigenvalues EBANDS = -554.92472688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.17397325 eV energy without entropy = -85.18569361 energy(sigma->0) = -85.17788003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.4166656E-02 (-0.2363157E-03) number of electron 50.0000014 magnetization augmentation part 1.9562412 magnetization Broyden mixing: rms(total) = 0.69526E-02 rms(broyden)= 0.69481E-02 rms(prec ) = 0.11383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 3.5348 2.5699 1.9054 1.0464 1.0464 0.8864 0.8864 0.9288 0.9288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2867.94890665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.28356896 PAW double counting = 5311.62460094 -5249.87822087 entropy T*S EENTRO = 0.01172079 eigenvalues EBANDS = -553.02746077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.17813990 eV energy without entropy = -85.18986070 energy(sigma->0) = -85.18204683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1417821E-02 (-0.3495350E-04) number of electron 50.0000014 magnetization augmentation part 1.9566052 magnetization Broyden mixing: rms(total) = 0.33287E-02 rms(broyden)= 0.33278E-02 rms(prec ) = 0.65254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6491 4.5977 2.5776 2.2586 1.1887 1.1887 1.0228 1.0228 0.9158 0.8590 0.8590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2868.29101858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.28297627 PAW double counting = 5308.52536431 -5246.77909117 entropy T*S EENTRO = 0.01172076 eigenvalues EBANDS = -552.68606699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.17955772 eV energy without entropy = -85.19127848 energy(sigma->0) = -85.18346464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2052691E-02 (-0.4803565E-04) number of electron 50.0000014 magnetization augmentation part 1.9568476 magnetization Broyden mixing: rms(total) = 0.28132E-02 rms(broyden)= 0.28106E-02 rms(prec ) = 0.44912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7253 5.6126 2.7062 2.2943 1.6317 1.0295 1.0295 0.9206 0.8831 0.8831 0.9935 0.9935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2868.60525885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.28392415 PAW double counting = 5311.30836910 -5249.56320389 entropy T*S EENTRO = 0.01172076 eigenvalues EBANDS = -552.37371935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.18161041 eV energy without entropy = -85.19333117 energy(sigma->0) = -85.18551733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9260105E-03 (-0.7567948E-05) number of electron 50.0000014 magnetization augmentation part 1.9570204 magnetization Broyden mixing: rms(total) = 0.14323E-02 rms(broyden)= 0.14321E-02 rms(prec ) = 0.24924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8116 6.4093 2.6358 2.6358 1.9962 1.1170 1.1170 1.0296 1.0296 1.1573 0.8706 0.8706 0.8708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2868.61784779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27889893 PAW double counting = 5310.49018012 -5248.74457883 entropy T*S EENTRO = 0.01172064 eigenvalues EBANDS = -552.35746718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.18253643 eV energy without entropy = -85.19425707 energy(sigma->0) = -85.18644331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.8112230E-03 (-0.1643051E-04) number of electron 50.0000014 magnetization augmentation part 1.9569426 magnetization Broyden mixing: rms(total) = 0.14680E-02 rms(broyden)= 0.14664E-02 rms(prec ) = 0.20337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8029 6.8413 3.0881 2.3744 2.1541 1.3087 1.0664 1.0664 0.9833 0.9833 0.9292 0.9292 0.8564 0.8564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2868.63870028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27728149 PAW double counting = 5311.59599778 -5249.85052617 entropy T*S EENTRO = 0.01172067 eigenvalues EBANDS = -552.33567881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.18334765 eV energy without entropy = -85.19506831 energy(sigma->0) = -85.18725454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1783722E-03 (-0.1480827E-05) number of electron 50.0000014 magnetization augmentation part 1.9568721 magnetization Broyden mixing: rms(total) = 0.85650E-03 rms(broyden)= 0.85644E-03 rms(prec ) = 0.11993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8707 7.2202 3.3982 2.4064 2.4064 1.6569 1.1607 1.1607 1.0117 1.0117 0.8730 0.8730 1.0614 1.0614 0.8881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2868.62403168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27636940 PAW double counting = 5311.72482521 -5249.97957602 entropy T*S EENTRO = 0.01172068 eigenvalues EBANDS = -552.34939130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.18352602 eV energy without entropy = -85.19524670 energy(sigma->0) = -85.18743291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.1643093E-03 (-0.6832411E-05) number of electron 50.0000014 magnetization augmentation part 1.9567874 magnetization Broyden mixing: rms(total) = 0.95704E-03 rms(broyden)= 0.95583E-03 rms(prec ) = 0.12419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8279 7.2706 3.7287 2.4056 2.4056 1.6720 1.0862 1.0862 1.0233 1.0233 1.0287 1.0287 0.8714 0.8714 1.0053 0.9109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2868.61722475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27624818 PAW double counting = 5311.72349769 -5249.97826319 entropy T*S EENTRO = 0.01172070 eigenvalues EBANDS = -552.35622663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.18369033 eV energy without entropy = -85.19541103 energy(sigma->0) = -85.18759723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1367712E-04 (-0.8684051E-06) number of electron 50.0000014 magnetization augmentation part 1.9568525 magnetization Broyden mixing: rms(total) = 0.33312E-03 rms(broyden)= 0.33300E-03 rms(prec ) = 0.45491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8555 7.6082 4.1281 2.6362 2.2089 1.9469 1.0986 1.0986 1.2190 1.0772 1.0772 1.0509 1.0509 0.8713 0.8713 0.8727 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2868.61181959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27595241 PAW double counting = 5311.77827585 -5250.03291718 entropy T*S EENTRO = 0.01172069 eigenvalues EBANDS = -552.36147387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.18370401 eV energy without entropy = -85.19542470 energy(sigma->0) = -85.18761090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.2795059E-04 (-0.9478876E-06) number of electron 50.0000014 magnetization augmentation part 1.9568696 magnetization Broyden mixing: rms(total) = 0.17328E-03 rms(broyden)= 0.17271E-03 rms(prec ) = 0.23265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8519 7.6769 4.5605 2.7301 2.4184 1.8389 1.5829 1.0427 1.0427 1.0549 1.0549 1.0226 1.0226 0.8704 0.8704 0.9239 0.9239 0.8465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2868.60975289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27603742 PAW double counting = 5311.80342335 -5250.05809390 entropy T*S EENTRO = 0.01172070 eigenvalues EBANDS = -552.36362430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.18373196 eV energy without entropy = -85.19545265 energy(sigma->0) = -85.18763886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1287745E-04 (-0.2880723E-06) number of electron 50.0000014 magnetization augmentation part 1.9568744 magnetization Broyden mixing: rms(total) = 0.24412E-03 rms(broyden)= 0.24404E-03 rms(prec ) = 0.31617E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8790 7.7852 4.9745 2.8001 2.5259 1.9396 1.9396 1.0604 1.0604 1.1132 1.1132 1.0367 1.0367 1.1130 0.8740 0.8740 0.9023 0.9023 0.7715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2868.60921657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27600641 PAW double counting = 5311.57304105 -5249.82769483 entropy T*S EENTRO = 0.01172069 eigenvalues EBANDS = -552.36415926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.18374483 eV energy without entropy = -85.19546552 energy(sigma->0) = -85.18765173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.3915688E-05 (-0.6481730E-07) number of electron 50.0000014 magnetization augmentation part 1.9568744 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.12140648 -Hartree energ DENC = -2868.61042459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27606418 PAW double counting = 5311.46331742 -5249.71800583 entropy T*S EENTRO = 0.01172068 eigenvalues EBANDS = -552.36297830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.18374875 eV energy without entropy = -85.19546943 energy(sigma->0) = -85.18765564 -------------------------------------------------------------------------------------------------------- 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 -79.8275 2 -80.2779 3 -79.6897 4 -78.8200 5 -92.9552 6 -93.4196 7 -93.2563 8 -93.9415 9 -39.5746 10 -39.6205 11 -39.9757 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.989 0.005 4.229 2 1.240 2.947 0.005 4.192 3 1.236 2.979 0.005 4.219 4 1.274 2.753 0.003 4.030 5 0.678 0.993 0.339 2.010 6 0.675 0.955 0.300 1.930 7 0.680 0.902 0.231 1.813 8 0.690 0.853 0.197 1.740 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.154 0.001 0.000 0.155 14 0.155 0.001 0.000 0.156 15 0.111 0.000 0.000 0.111 16 0.144 0.001 0.000 0.145 17 0.155 0.001 0.000 0.156 18 0.082 0.001 0.000 0.083 -------------------------------------------------- tot 9.12 15.38 1.09 25.58 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 163.928 User time (sec): 163.096 System time (sec): 0.832 Elapsed time (sec): 164.061 Maximum memory used (kb): 896976. Average memory used (kb): N/A Minor page faults: 138630 Major page faults: 0 Voluntary context switches: 2707