vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 03:43:01 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 0.464 0.247 0.486- 6 1.64 5 1.65 2 0.535 0.496 0.413- 6 1.63 8 1.66 3 0.303 0.354 0.677- 5 1.62 7 1.64 4 0.303 0.592 0.571- 18 0.96 7 1.65 5 0.325 0.231 0.573- 10 1.49 9 1.49 3 1.62 1 1.65 6 0.589 0.345 0.443- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.259 0.509 0.707- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.553 0.660 0.400- 16 1.51 15 1.51 17 1.51 2 1.66 9 0.337 0.106 0.653- 5 1.49 10 0.216 0.220 0.473- 5 1.49 11 0.648 0.289 0.319- 6 1.48 12 0.691 0.347 0.550- 6 1.49 13 0.112 0.521 0.732- 7 1.49 14 0.342 0.554 0.820- 7 1.48 15 0.422 0.734 0.414- 8 1.51 16 0.606 0.691 0.263- 8 1.51 17 0.649 0.711 0.505- 8 1.51 18 0.256 0.666 0.532- 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) 0.464208460 0.246948140 0.485842400 0.534969190 0.495675700 0.412503960 0.303374580 0.353956980 0.677166790 0.303364640 0.592316440 0.571342270 0.325374000 0.230991950 0.573327480 0.588656100 0.344821530 0.442760090 0.258996110 0.509179060 0.706860110 0.552563810 0.659960700 0.399886130 0.336756300 0.105589580 0.652722500 0.215692810 0.220477310 0.473258360 0.648119440 0.288874220 0.319015380 0.691469970 0.346819990 0.550315430 0.112110070 0.520558680 0.731711920 0.342392470 0.554293400 0.820155450 0.421538230 0.733639570 0.414411670 0.606031440 0.691140470 0.262551800 0.648514500 0.710998830 0.505415620 0.255953940 0.666275300 0.531810690 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) 0.46420846 0.24694814 0.48584240 0.53496919 0.49567570 0.41250396 0.30337458 0.35395698 0.67716679 0.30336464 0.59231644 0.57134227 0.32537400 0.23099195 0.57332748 0.58865610 0.34482153 0.44276009 0.25899611 0.50917906 0.70686011 0.55256381 0.65996070 0.39988613 0.33675630 0.10558958 0.65272250 0.21569281 0.22047731 0.47325836 0.64811944 0.28887422 0.31901538 0.69146997 0.34681999 0.55031543 0.11211007 0.52055868 0.73171192 0.34239247 0.55429340 0.82015545 0.42153823 0.73363957 0.41441167 0.60603144 0.69114047 0.26255180 0.64851450 0.71099883 0.50541562 0.25595394 0.66627530 0.53181069 position of ions in cartesian coordinates (Angst): 4.64208460 2.46948140 4.85842400 5.34969190 4.95675700 4.12503960 3.03374580 3.53956980 6.77166790 3.03364640 5.92316440 5.71342270 3.25374000 2.30991950 5.73327480 5.88656100 3.44821530 4.42760090 2.58996110 5.09179060 7.06860110 5.52563810 6.59960700 3.99886130 3.36756300 1.05589580 6.52722500 2.15692810 2.20477310 4.73258360 6.48119440 2.88874220 3.19015380 6.91469970 3.46819990 5.50315430 1.12110070 5.20558680 7.31711920 3.42392470 5.54293400 8.20155450 4.21538230 7.33639570 4.14411670 6.06031440 6.91140470 2.62551800 6.48514500 7.10998830 5.05415620 2.55953940 6.66275300 5.31810690 -------------------------------------------------------------------------------------------------------- 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 : 640 total energy-change (2. order) : 0.3639776E+03 (-0.1435292E+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 = 971.57294081 -Hartree energ DENC = -2765.19151552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95525310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00590033 eigenvalues EBANDS = -275.07803683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.97755922 eV energy without entropy = 363.98345955 energy(sigma->0) = 363.97952600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3629824E+03 (-0.3501576E+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 = 971.57294081 -Hartree energ DENC = -2765.19151552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95525310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00955342 eigenvalues EBANDS = -638.07593311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.99511670 eV energy without entropy = 0.98556327 energy(sigma->0) = 0.99193222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9679099E+02 (-0.9646425E+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 = 971.57294081 -Hartree energ DENC = -2765.19151552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95525310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02256671 eigenvalues EBANDS = -734.87993356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.79587046 eV energy without entropy = -95.81843717 energy(sigma->0) = -95.80339270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4327531E+01 (-0.4317400E+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 = 971.57294081 -Hartree energ DENC = -2765.19151552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95525310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03025123 eigenvalues EBANDS = -739.21514860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.12340098 eV energy without entropy = -100.15365221 energy(sigma->0) = -100.13348473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8202735E-01 (-0.8199546E-01) number of electron 49.9999866 magnetization augmentation part 2.6859789 magnetization Broyden mixing: rms(total) = 0.22286E+01 rms(broyden)= 0.22275E+01 rms(prec ) = 0.27413E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2765.19151552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95525310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02959146 eigenvalues EBANDS = -739.29651617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20542833 eV energy without entropy = -100.23501979 energy(sigma->0) = -100.21529215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8663862E+01 (-0.3082876E+01) number of electron 49.9999886 magnetization augmentation part 2.1245535 magnetization Broyden mixing: rms(total) = 0.11636E+01 rms(broyden)= 0.11632E+01 rms(prec ) = 0.12998E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1722 1.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2869.22718341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67021539 PAW double counting = 3109.16461378 -3047.59522764 entropy T*S EENTRO = 0.02906056 eigenvalues EBANDS = -631.79113723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.54156655 eV energy without entropy = -91.57062711 energy(sigma->0) = -91.55125341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8463129E+00 (-0.1795758E+00) number of electron 49.9999889 magnetization augmentation part 2.0370069 magnetization Broyden mixing: rms(total) = 0.48231E+00 rms(broyden)= 0.48224E+00 rms(prec ) = 0.59144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 1.1341 1.4046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2896.46208040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.77517652 PAW double counting = 4732.83667383 -4671.39136058 entropy T*S EENTRO = 0.02755814 eigenvalues EBANDS = -605.68931318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69525366 eV energy without entropy = -90.72281180 energy(sigma->0) = -90.70443971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4003695E+00 (-0.5442026E-01) number of electron 49.9999888 magnetization augmentation part 2.0583113 magnetization Broyden mixing: rms(total) = 0.16543E+00 rms(broyden)= 0.16542E+00 rms(prec ) = 0.23141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 2.1797 1.1051 1.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2912.45093003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.03584728 PAW double counting = 5460.55756636 -5399.12094740 entropy T*S EENTRO = 0.02811034 eigenvalues EBANDS = -590.55262274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29488418 eV energy without entropy = -90.32299452 energy(sigma->0) = -90.30425429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9704753E-01 (-0.1349090E-01) number of electron 49.9999887 magnetization augmentation part 2.0617894 magnetization Broyden mixing: rms(total) = 0.43249E-01 rms(broyden)= 0.43228E-01 rms(prec ) = 0.91410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 2.3691 1.1121 1.1121 1.3826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2928.91684313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04829331 PAW double counting = 5753.83515253 -5692.45168006 entropy T*S EENTRO = 0.02790615 eigenvalues EBANDS = -574.94875746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19783665 eV energy without entropy = -90.22574280 energy(sigma->0) = -90.20713870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8828687E-02 (-0.4568970E-02) number of electron 49.9999888 magnetization augmentation part 2.0511781 magnetization Broyden mixing: rms(total) = 0.33283E-01 rms(broyden)= 0.33269E-01 rms(prec ) = 0.59842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5611 2.2929 2.2929 0.9325 1.1436 1.1436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2937.76356105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41136835 PAW double counting = 5789.27684259 -5727.90636469 entropy T*S EENTRO = 0.02802499 eigenvalues EBANDS = -566.44341015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18900796 eV energy without entropy = -90.21703295 energy(sigma->0) = -90.19834963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4924913E-02 (-0.9990008E-03) number of electron 49.9999888 magnetization augmentation part 2.0567937 magnetization Broyden mixing: rms(total) = 0.13414E-01 rms(broyden)= 0.13404E-01 rms(prec ) = 0.33525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 2.4853 2.4853 1.1602 1.1602 0.9490 0.9490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2939.53562048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35919021 PAW double counting = 5722.27130206 -5660.85788598 entropy T*S EENTRO = 0.02779120 eigenvalues EBANDS = -564.66680189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19393288 eV energy without entropy = -90.22172408 energy(sigma->0) = -90.20319661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2250042E-02 (-0.3720096E-03) number of electron 49.9999888 magnetization augmentation part 2.0571573 magnetization Broyden mixing: rms(total) = 0.13610E-01 rms(broyden)= 0.13609E-01 rms(prec ) = 0.25303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 2.7929 2.5838 0.9302 1.1623 1.1623 1.0413 1.0413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2942.15597938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43882503 PAW double counting = 5726.36326929 -5664.94375503 entropy T*S EENTRO = 0.02783393 eigenvalues EBANDS = -562.13446877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19618292 eV energy without entropy = -90.22401685 energy(sigma->0) = -90.20546090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3712167E-02 (-0.2982594E-03) number of electron 49.9999888 magnetization augmentation part 2.0542011 magnetization Broyden mixing: rms(total) = 0.74600E-02 rms(broyden)= 0.74528E-02 rms(prec ) = 0.14975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6736 3.5728 2.3682 2.3682 1.1351 1.1351 0.9471 0.9309 0.9309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2943.89688401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47195798 PAW double counting = 5725.67710654 -5664.25586120 entropy T*S EENTRO = 0.02795343 eigenvalues EBANDS = -560.43225983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19989509 eV energy without entropy = -90.22784852 energy(sigma->0) = -90.20921290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3568917E-02 (-0.9935464E-04) number of electron 49.9999888 magnetization augmentation part 2.0537976 magnetization Broyden mixing: rms(total) = 0.61685E-02 rms(broyden)= 0.61676E-02 rms(prec ) = 0.96972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7985 4.7994 2.6591 2.2909 1.1903 1.1903 1.1116 0.9329 1.0062 1.0062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2945.18819754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49897776 PAW double counting = 5731.26463764 -5669.84014604 entropy T*S EENTRO = 0.02792020 eigenvalues EBANDS = -559.17474802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20346400 eV energy without entropy = -90.23138420 energy(sigma->0) = -90.21277074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2593281E-02 (-0.6986861E-04) number of electron 49.9999888 magnetization augmentation part 2.0546189 magnetization Broyden mixing: rms(total) = 0.23772E-02 rms(broyden)= 0.23730E-02 rms(prec ) = 0.45063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8384 5.6008 2.6870 2.2082 1.6967 1.1526 1.1526 0.9342 0.9342 1.0086 1.0086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2945.36077928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48567048 PAW double counting = 5721.91356410 -5660.48860991 entropy T*S EENTRO = 0.02788572 eigenvalues EBANDS = -558.99188040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20605728 eV energy without entropy = -90.23394300 energy(sigma->0) = -90.21535252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1448989E-02 (-0.1487808E-04) number of electron 49.9999888 magnetization augmentation part 2.0547151 magnetization Broyden mixing: rms(total) = 0.18123E-02 rms(broyden)= 0.18120E-02 rms(prec ) = 0.30163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9051 6.1127 2.9601 2.4167 1.9721 1.0322 1.0322 1.2216 1.2216 1.0557 0.9656 0.9656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2945.35709645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47973325 PAW double counting = 5722.81615887 -5661.39106842 entropy T*S EENTRO = 0.02789845 eigenvalues EBANDS = -558.99122398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20750627 eV energy without entropy = -90.23540472 energy(sigma->0) = -90.21680576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.8942057E-03 (-0.1331549E-04) number of electron 49.9999888 magnetization augmentation part 2.0550130 magnetization Broyden mixing: rms(total) = 0.12738E-02 rms(broyden)= 0.12731E-02 rms(prec ) = 0.18301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9146 6.4914 3.1575 2.5660 2.0684 1.4145 1.0420 1.0420 1.1536 1.1536 0.9791 0.9791 0.9279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2945.36381894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47636995 PAW double counting = 5724.55122496 -5663.12571681 entropy T*S EENTRO = 0.02790537 eigenvalues EBANDS = -558.98245702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20840048 eV energy without entropy = -90.23630585 energy(sigma->0) = -90.21770227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2767504E-03 (-0.4013836E-05) number of electron 49.9999888 magnetization augmentation part 2.0546501 magnetization Broyden mixing: rms(total) = 0.52240E-03 rms(broyden)= 0.52169E-03 rms(prec ) = 0.82378E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9598 7.0374 3.7553 2.5112 2.3596 1.0618 1.0618 1.1003 1.1003 1.3411 0.9274 1.0124 1.1041 1.1041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2945.40578191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47884705 PAW double counting = 5725.92020501 -5664.49577468 entropy T*S EENTRO = 0.02790027 eigenvalues EBANDS = -558.94216498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20867723 eV energy without entropy = -90.23657750 energy(sigma->0) = -90.21797732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.1154655E-03 (-0.1008940E-05) number of electron 49.9999888 magnetization augmentation part 2.0546250 magnetization Broyden mixing: rms(total) = 0.26684E-03 rms(broyden)= 0.26672E-03 rms(prec ) = 0.46048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9840 7.3612 4.1239 2.5484 2.3080 1.6881 1.2288 1.2288 0.9248 1.0176 1.0176 1.0657 1.0657 1.0990 1.0990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2945.37815025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47706916 PAW double counting = 5725.63954257 -5664.21479070 entropy T*S EENTRO = 0.02790041 eigenvalues EBANDS = -558.96845588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20879269 eV energy without entropy = -90.23669310 energy(sigma->0) = -90.21809283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.7841727E-04 (-0.9269959E-06) number of electron 49.9999888 magnetization augmentation part 2.0546257 magnetization Broyden mixing: rms(total) = 0.16849E-03 rms(broyden)= 0.16835E-03 rms(prec ) = 0.26366E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0215 7.6096 4.6234 2.6230 2.6230 2.0982 1.1460 1.1460 1.0413 1.0413 1.2093 1.2093 1.1168 0.9035 0.9664 0.9664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2945.37297656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47719433 PAW double counting = 5725.40263480 -5663.97784095 entropy T*S EENTRO = 0.02790180 eigenvalues EBANDS = -558.97387654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20887111 eV energy without entropy = -90.23677291 energy(sigma->0) = -90.21817171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2993959E-04 (-0.3307721E-06) number of electron 49.9999888 magnetization augmentation part 2.0546201 magnetization Broyden mixing: rms(total) = 0.13434E-03 rms(broyden)= 0.13431E-03 rms(prec ) = 0.18534E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0123 7.6925 4.7955 2.8175 2.4159 2.0137 1.3509 1.3509 1.0501 1.0501 1.2231 1.2231 1.2173 0.9374 0.9981 1.0303 1.0303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2945.37374408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47733444 PAW double counting = 5725.18791616 -5663.76313099 entropy T*S EENTRO = 0.02790228 eigenvalues EBANDS = -558.97327087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20890105 eV energy without entropy = -90.23680333 energy(sigma->0) = -90.21820181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) :-0.8124227E-05 (-0.1575952E-06) number of electron 49.9999888 magnetization augmentation part 2.0546201 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 971.57294081 -Hartree energ DENC = -2945.37451748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47732904 PAW double counting = 5725.08535345 -5663.66057597 entropy T*S EENTRO = 0.02790191 eigenvalues EBANDS = -558.97249214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20890918 eV energy without entropy = -90.23681109 energy(sigma->0) = -90.21820981 -------------------------------------------------------------------------------------------------------- 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 -79.6214 2 -79.6047 3 -79.6290 4 -79.4607 5 -93.0440 6 -93.0479 7 -92.9193 8 -92.7434 9 -39.5908 10 -39.5878 11 -39.6113 12 -39.6771 13 -39.5532 14 -39.4196 15 -39.5614 16 -39.4831 17 -39.5555 18 -43.9677 E-fermi : -5.6972 XC(G=0): -2.6489 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1828 2.00000 2 -23.8721 2.00000 3 -23.5954 2.00000 4 -23.2608 2.00000 5 -14.0835 2.00000 6 -13.4164 2.00000 7 -12.5779 2.00000 8 -11.4862 2.00000 9 -10.4344 2.00000 10 -9.8446 2.00000 11 -9.3569 2.00000 12 -9.2638 2.00000 13 -8.8208 2.00000 14 -8.7661 2.00000 15 -8.3507 2.00000 16 -8.0486 2.00000 17 -7.8018 2.00000 18 -7.2377 2.00000 19 -7.1654 2.00000 20 -6.9199 2.00000 21 -6.6926 2.00000 22 -6.3703 2.00002 23 -6.1503 2.00619 24 -5.9345 2.07045 25 -5.8380 1.92273 26 -0.0463 0.00000 27 0.2007 0.00000 28 0.5065 0.00000 29 0.6516 0.00000 30 0.9600 0.00000 31 1.1506 0.00000 32 1.4110 0.00000 33 1.5184 0.00000 34 1.5833 0.00000 35 1.7642 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1834 2.00000 2 -23.8725 2.00000 3 -23.5960 2.00000 4 -23.2613 2.00000 5 -14.0837 2.00000 6 -13.4167 2.00000 7 -12.5784 2.00000 8 -11.4870 2.00000 9 -10.4332 2.00000 10 -9.8454 2.00000 11 -9.3600 2.00000 12 -9.2637 2.00000 13 -8.8199 2.00000 14 -8.7658 2.00000 15 -8.3510 2.00000 16 -8.0498 2.00000 17 -7.8026 2.00000 18 -7.2383 2.00000 19 -7.1660 2.00000 20 -6.9222 2.00000 21 -6.6930 2.00000 22 -6.3724 2.00002 23 -6.1509 2.00611 24 -5.9325 2.07015 25 -5.8419 1.93585 26 0.1453 0.00000 27 0.2715 0.00000 28 0.4973 0.00000 29 0.5706 0.00000 30 0.8530 0.00000 31 1.0024 0.00000 32 1.2628 0.00000 33 1.4433 0.00000 34 1.5911 0.00000 35 1.7252 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.467E+02 0.179E+03 0.683E+02 0.488E+02 -.196E+03 -.769E+02 -.199E+01 0.163E+02 0.877E+01 0.227E-03 -.504E-03 -.367E-03 -.528E+02 -.530E+02 0.105E+03 0.382E+02 0.517E+02 -.109E+03 0.146E+02 0.183E+01 0.371E+01 -.987E-04 -.983E-04 -.136E-03 0.633E+02 0.795E+02 -.167E+03 -.584E+02 -.846E+02 0.183E+03 -.505E+01 0.513E+01 -.151E+02 -.147E-04 -.237E-03 -.187E-03 0.506E+02 -.133E+03 0.293E+02 -.211E+02 0.118E+03 -.393E+02 -.296E+02 0.153E+02 0.102E+02 0.324E-03 0.191E-03 -.137E-03 0.979E+02 0.151E+03 -.370E+00 -.100E+03 -.154E+03 -.818E-02 0.257E+01 0.229E+01 0.541E-01 0.353E-03 -.347E-03 -.409E-03 -.164E+03 0.646E+02 0.387E+02 0.168E+03 -.654E+02 -.394E+02 -.389E+01 0.721E+00 0.573E+00 -.405E-03 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3.25374 2.30992 5.73327 0.207224 -0.324935 -0.324084 5.88656 3.44822 4.42760 -0.057551 -0.094615 -0.078780 2.58996 5.09179 7.06860 0.059744 0.141431 -0.298085 5.52564 6.59961 3.99886 -0.024103 0.129026 0.007847 3.36756 1.05590 6.52723 -0.001989 0.023429 0.016104 2.15693 2.20477 4.73258 -0.118670 0.066240 0.053696 6.48119 2.88874 3.19015 0.000788 -0.067647 -0.115945 6.91470 3.46820 5.50315 -0.010311 0.047791 0.136010 1.12110 5.20559 7.31712 0.076437 -0.049702 0.038003 3.42392 5.54293 8.20155 -0.055867 0.023999 0.203366 4.21538 7.33640 4.14412 0.397407 -0.200244 -0.163132 6.06031 6.91140 2.62552 0.008807 -0.069965 0.212926 6.48514 7.10999 5.05416 -0.213690 -0.153799 -0.241637 2.55954 6.66275 5.31811 -0.226959 0.081272 0.085528 ----------------------------------------------------------------------------------- total drift: 0.004986 -0.002931 -0.000445 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2089091752 eV energy without entropy= -90.2368110893 energy(sigma->0) = -90.21820981 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.972 0.005 4.212 2 1.232 2.977 0.004 4.213 3 1.234 2.987 0.005 4.225 4 1.241 2.966 0.010 4.216 5 0.671 0.960 0.313 1.944 6 0.669 0.963 0.315 1.947 7 0.674 0.961 0.303 1.938 8 0.682 0.954 0.195 1.831 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.154 0.001 0.000 0.155 15 0.150 0.001 0.000 0.150 16 0.149 0.001 0.000 0.150 17 0.148 0.001 0.000 0.148 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.15 15.75 1.15 26.06 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): 158.076 User time (sec): 157.212 System time (sec): 0.864 Elapsed time (sec): 158.314 Maximum memory used (kb): 889916. Average memory used (kb): N/A Minor page faults: 172589 Major page faults: 0 Voluntary context switches: 4637