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 22:45:32 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 0.469 0.228 0.482- 5 1.64 6 1.64 2 0.522 0.477 0.400- 6 1.65 8 1.67 3 0.332 0.371 0.663- 7 1.63 5 1.64 4 0.336 0.612 0.577- 18 0.98 7 1.65 5 0.332 0.235 0.572- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.589 0.331 0.439- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.277 0.520 0.701- 14 1.48 13 1.49 3 1.63 4 1.65 8 0.521 0.643 0.405- 17 1.49 15 1.49 16 1.50 2 1.67 9 0.331 0.119 0.665- 5 1.49 10 0.213 0.233 0.481- 5 1.49 11 0.655 0.266 0.323- 6 1.48 12 0.687 0.344 0.549- 6 1.49 13 0.129 0.527 0.703- 7 1.49 14 0.339 0.564 0.828- 7 1.48 15 0.395 0.724 0.400- 8 1.49 16 0.576 0.687 0.272- 8 1.50 17 0.596 0.691 0.525- 8 1.49 18 0.311 0.701 0.545- 4 0.98 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) 0.468740520 0.227713020 0.481893410 0.521921090 0.476540440 0.399569710 0.332379190 0.370983330 0.663264480 0.336059620 0.612051490 0.577330950 0.331796390 0.235192230 0.571525290 0.588735450 0.331147440 0.438645080 0.277197120 0.519909320 0.701331300 0.520986430 0.643256210 0.405219810 0.331446270 0.119473870 0.664721860 0.213299430 0.233064730 0.480853990 0.654705800 0.266442480 0.323128450 0.687166620 0.343782240 0.549461040 0.128676420 0.526511640 0.703259440 0.339392330 0.564071820 0.827867030 0.395454240 0.724095540 0.400078520 0.575558940 0.686586760 0.272359290 0.596037470 0.690567900 0.525189400 0.310532800 0.701127510 0.545358940 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) 0.46874052 0.22771302 0.48189341 0.52192109 0.47654044 0.39956971 0.33237919 0.37098333 0.66326448 0.33605962 0.61205149 0.57733095 0.33179639 0.23519223 0.57152529 0.58873545 0.33114744 0.43864508 0.27719712 0.51990932 0.70133130 0.52098643 0.64325621 0.40521981 0.33144627 0.11947387 0.66472186 0.21329943 0.23306473 0.48085399 0.65470580 0.26644248 0.32312845 0.68716662 0.34378224 0.54946104 0.12867642 0.52651164 0.70325944 0.33939233 0.56407182 0.82786703 0.39545424 0.72409554 0.40007852 0.57555894 0.68658676 0.27235929 0.59603747 0.69056790 0.52518940 0.31053280 0.70112751 0.54535894 position of ions in cartesian coordinates (Angst): 4.68740520 2.27713020 4.81893410 5.21921090 4.76540440 3.99569710 3.32379190 3.70983330 6.63264480 3.36059620 6.12051490 5.77330950 3.31796390 2.35192230 5.71525290 5.88735450 3.31147440 4.38645080 2.77197120 5.19909320 7.01331300 5.20986430 6.43256210 4.05219810 3.31446270 1.19473870 6.64721860 2.13299430 2.33064730 4.80853990 6.54705800 2.66442480 3.23128450 6.87166620 3.43782240 5.49461040 1.28676420 5.26511640 7.03259440 3.39392330 5.64071820 8.27867030 3.95454240 7.24095540 4.00078520 5.75558940 6.86586760 2.72359290 5.96037470 6.90567900 5.25189400 3.10532800 7.01127510 5.45358940 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3710072E+03 (-0.1431335E+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 = 1063.77253318 -Hartree energ DENC = -2856.58092137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29034447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01055258 eigenvalues EBANDS = -269.18905691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.00716479 eV energy without entropy = 371.01771737 energy(sigma->0) = 371.01068231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3662857E+03 (-0.3536058E+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 = 1063.77253318 -Hartree energ DENC = -2856.58092137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29034447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00252873 eigenvalues EBANDS = -635.48779223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.72151078 eV energy without entropy = 4.71898205 energy(sigma->0) = 4.72066787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9980642E+02 (-0.9946445E+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 = 1063.77253318 -Hartree energ DENC = -2856.58092137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29034447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02966989 eigenvalues EBANDS = -735.32135649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.08491233 eV energy without entropy = -95.11458222 energy(sigma->0) = -95.09480229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4520002E+01 (-0.4505212E+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 = 1063.77253318 -Hartree energ DENC = -2856.58092137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29034447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03029667 eigenvalues EBANDS = -739.84198572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.60491478 eV energy without entropy = -99.63521144 energy(sigma->0) = -99.61501367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8922285E-01 (-0.8917633E-01) number of electron 50.0000029 magnetization augmentation part 2.6754710 magnetization Broyden mixing: rms(total) = 0.22215E+01 rms(broyden)= 0.22204E+01 rms(prec ) = 0.27298E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -2856.58092137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29034447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03014058 eigenvalues EBANDS = -739.93105249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.69413763 eV energy without entropy = -99.72427821 energy(sigma->0) = -99.70418449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 695 total energy-change (2. order) : 0.8501182E+01 (-0.3005261E+01) number of electron 50.0000023 magnetization augmentation part 2.1182859 magnetization Broyden mixing: rms(total) = 0.11578E+01 rms(broyden)= 0.11574E+01 rms(prec ) = 0.12941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1781 1.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -2959.24915211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92211030 PAW double counting = 3100.71073480 -3039.11894037 entropy T*S EENTRO = 0.02577564 eigenvalues EBANDS = -633.89116793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19295529 eV energy without entropy = -91.21873093 energy(sigma->0) = -91.20154717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8506159E+00 (-0.1751894E+00) number of electron 50.0000022 magnetization augmentation part 2.0297186 magnetization Broyden mixing: rms(total) = 0.48240E+00 rms(broyden)= 0.48234E+00 rms(prec ) = 0.59188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 1.1281 1.4167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -2986.10988630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.00586910 PAW double counting = 4717.55518293 -4656.08979459 entropy T*S EENTRO = 0.02964368 eigenvalues EBANDS = -608.14103863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34233943 eV energy without entropy = -90.37198311 energy(sigma->0) = -90.35222065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4038064E+00 (-0.5820528E-01) number of electron 50.0000024 magnetization augmentation part 2.0525550 magnetization Broyden mixing: rms(total) = 0.16484E+00 rms(broyden)= 0.16483E+00 rms(prec ) = 0.22985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4623 2.1732 1.1069 1.1069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3001.69409040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.24903343 PAW double counting = 5439.09139786 -5377.62970303 entropy T*S EENTRO = 0.02945383 eigenvalues EBANDS = -593.39230914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93853306 eV energy without entropy = -89.96798689 energy(sigma->0) = -89.94835100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9355891E-01 (-0.1316752E-01) number of electron 50.0000024 magnetization augmentation part 2.0552045 magnetization Broyden mixing: rms(total) = 0.44909E-01 rms(broyden)= 0.44888E-01 rms(prec ) = 0.92895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 2.3339 1.1109 1.1109 1.3554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3017.92076393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24314385 PAW double counting = 5718.19114505 -5656.78236345 entropy T*S EENTRO = 0.02600626 eigenvalues EBANDS = -578.00982631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84497415 eV energy without entropy = -89.87098041 energy(sigma->0) = -89.85364290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1007103E-01 (-0.4721078E-02) number of electron 50.0000023 magnetization augmentation part 2.0447188 magnetization Broyden mixing: rms(total) = 0.33582E-01 rms(broyden)= 0.33568E-01 rms(prec ) = 0.61498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5468 2.2687 2.2687 0.9257 1.1355 1.1355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3026.45606232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59377308 PAW double counting = 5750.75587156 -5689.35973440 entropy T*S EENTRO = 0.02278843 eigenvalues EBANDS = -569.79922384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.83490312 eV energy without entropy = -89.85769155 energy(sigma->0) = -89.84249927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2864124E-02 (-0.9969140E-03) number of electron 50.0000024 magnetization augmentation part 2.0501170 magnetization Broyden mixing: rms(total) = 0.12275E-01 rms(broyden)= 0.12269E-01 rms(prec ) = 0.34248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5551 2.6295 2.2147 0.9442 1.2537 1.1441 1.1441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3028.52876777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56024641 PAW double counting = 5689.75748277 -5628.32097359 entropy T*S EENTRO = 0.02233884 eigenvalues EBANDS = -567.73577828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.83776725 eV energy without entropy = -89.86010608 energy(sigma->0) = -89.84521352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2028217E-02 (-0.3520896E-03) number of electron 50.0000024 magnetization augmentation part 2.0501675 magnetization Broyden mixing: rms(total) = 0.11855E-01 rms(broyden)= 0.11852E-01 rms(prec ) = 0.23803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6147 2.9593 2.5634 0.9126 1.2617 1.2617 1.1721 1.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3031.68623171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65997471 PAW double counting = 5696.02423210 -5634.58145364 entropy T*S EENTRO = 0.02165623 eigenvalues EBANDS = -564.68565753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.83979546 eV energy without entropy = -89.86145169 energy(sigma->0) = -89.84701421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 909 total energy-change (2. order) :-0.4683441E-02 (-0.3085827E-03) number of electron 50.0000024 magnetization augmentation part 2.0475779 magnetization Broyden mixing: rms(total) = 0.72103E-02 rms(broyden)= 0.72061E-02 rms(prec ) = 0.13481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7650 4.0913 2.5328 2.2418 0.9229 1.1042 1.1042 1.0612 1.0612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3033.52845535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67641035 PAW double counting = 5688.91914185 -5627.47230242 entropy T*S EENTRO = 0.02041884 eigenvalues EBANDS = -562.86737655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84447890 eV energy without entropy = -89.86489774 energy(sigma->0) = -89.85128518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.3026785E-02 (-0.1114592E-03) number of electron 50.0000024 magnetization augmentation part 2.0476386 magnetization Broyden mixing: rms(total) = 0.60114E-02 rms(broyden)= 0.60101E-02 rms(prec ) = 0.92020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6988 4.4885 2.5640 2.2574 1.1315 1.1315 0.9833 0.8930 0.9201 0.9201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3034.48717360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69510344 PAW double counting = 5694.95635841 -5633.50630947 entropy T*S EENTRO = 0.02033032 eigenvalues EBANDS = -561.93349916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84750569 eV energy without entropy = -89.86783601 energy(sigma->0) = -89.85428246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1940524E-02 (-0.4690838E-04) number of electron 50.0000024 magnetization augmentation part 2.0480873 magnetization Broyden mixing: rms(total) = 0.25519E-02 rms(broyden)= 0.25499E-02 rms(prec ) = 0.49769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7941 5.2893 2.6990 2.1872 1.3754 0.9064 1.0061 1.1454 1.1454 1.0937 1.0937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3034.60329885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69102943 PAW double counting = 5691.82144240 -5630.37209468 entropy T*S EENTRO = 0.02054896 eigenvalues EBANDS = -561.81475785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84944621 eV energy without entropy = -89.86999517 energy(sigma->0) = -89.85629587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1933132E-02 (-0.3168459E-04) number of electron 50.0000024 magnetization augmentation part 2.0488185 magnetization Broyden mixing: rms(total) = 0.27622E-02 rms(broyden)= 0.27610E-02 rms(prec ) = 0.40229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8848 6.1555 2.9641 2.4391 1.9172 1.0419 1.0419 1.1330 1.1330 1.0519 0.9277 0.9277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3034.56861866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67972266 PAW double counting = 5690.78087285 -5629.33067796 entropy T*S EENTRO = 0.02063738 eigenvalues EBANDS = -561.84099998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.85137934 eV energy without entropy = -89.87201672 energy(sigma->0) = -89.85825847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.7610263E-03 (-0.4809740E-05) number of electron 50.0000024 magnetization augmentation part 2.0487834 magnetization Broyden mixing: rms(total) = 0.20368E-02 rms(broyden)= 0.20368E-02 rms(prec ) = 0.27530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9686 6.7958 3.2965 2.5456 2.2781 1.1174 1.1174 1.3450 1.1278 1.1278 0.9198 0.9804 0.9722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3034.62868639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67985844 PAW double counting = 5691.92757699 -5630.47812756 entropy T*S EENTRO = 0.02059893 eigenvalues EBANDS = -561.78104516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.85214037 eV energy without entropy = -89.87273930 energy(sigma->0) = -89.85900668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4982386E-03 (-0.1681712E-04) number of electron 50.0000024 magnetization augmentation part 2.0483813 magnetization Broyden mixing: rms(total) = 0.12337E-02 rms(broyden)= 0.12319E-02 rms(prec ) = 0.16092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9157 6.9442 3.6572 2.5522 2.1629 1.1477 1.1477 1.2662 1.1050 1.1050 0.9238 0.9238 0.9839 0.9839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3034.63743142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67946495 PAW double counting = 5693.38631013 -5631.93735914 entropy T*S EENTRO = 0.02049883 eigenvalues EBANDS = -561.77180634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.85263861 eV energy without entropy = -89.87313744 energy(sigma->0) = -89.85947155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3915556E-04 (-0.1335353E-05) number of electron 50.0000024 magnetization augmentation part 2.0484018 magnetization Broyden mixing: rms(total) = 0.63908E-03 rms(broyden)= 0.63900E-03 rms(prec ) = 0.87166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9604 7.2965 3.7428 2.6092 2.2835 1.7189 1.2669 1.2669 1.0954 1.0954 1.1063 1.1063 1.0534 0.9021 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3034.62922662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67903276 PAW double counting = 5693.20702175 -5631.75808388 entropy T*S EENTRO = 0.02054889 eigenvalues EBANDS = -561.77965505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.85267777 eV energy without entropy = -89.87322666 energy(sigma->0) = -89.85952740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1227636E-03 (-0.4885185E-05) number of electron 50.0000024 magnetization augmentation part 2.0484689 magnetization Broyden mixing: rms(total) = 0.93787E-03 rms(broyden)= 0.93693E-03 rms(prec ) = 0.12024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9491 7.6303 4.3580 2.5778 2.5778 1.9438 1.1193 1.1193 1.1218 1.1218 0.9202 0.9202 1.1408 0.8916 0.8968 0.8968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3034.61834840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67884863 PAW double counting = 5693.15189854 -5631.70288223 entropy T*S EENTRO = 0.02059073 eigenvalues EBANDS = -561.79059218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.85280053 eV energy without entropy = -89.87339126 energy(sigma->0) = -89.85966411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.1819256E-04 (-0.5607912E-06) number of electron 50.0000024 magnetization augmentation part 2.0484528 magnetization Broyden mixing: rms(total) = 0.42622E-03 rms(broyden)= 0.42617E-03 rms(prec ) = 0.54672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9270 7.7515 4.4625 2.6074 2.6074 1.9236 1.0109 1.0109 1.0872 1.0872 1.2916 1.1361 1.1361 0.9301 0.9301 0.9298 0.9298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3034.61496310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67877777 PAW double counting = 5693.32421089 -5631.87524552 entropy T*S EENTRO = 0.02055678 eigenvalues EBANDS = -561.79383992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.85281872 eV energy without entropy = -89.87337551 energy(sigma->0) = -89.85967098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.1728546E-04 (-0.1058075E-05) number of electron 50.0000024 magnetization augmentation part 2.0484160 magnetization Broyden mixing: rms(total) = 0.25022E-03 rms(broyden)= 0.24957E-03 rms(prec ) = 0.30855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9121 7.8164 4.6705 2.8588 2.4659 2.0502 1.0569 1.0569 1.4336 1.0594 1.0594 1.1439 1.1439 1.0577 0.9184 0.9184 0.8980 0.8980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3034.61374831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67876149 PAW double counting = 5693.19090130 -5631.74196580 entropy T*S EENTRO = 0.02054063 eigenvalues EBANDS = -561.79500968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.85283601 eV energy without entropy = -89.87337663 energy(sigma->0) = -89.85968288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.9812155E-05 (-0.2972202E-06) number of electron 50.0000024 magnetization augmentation part 2.0484160 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.77253318 -Hartree energ DENC = -3034.61460482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67886678 PAW double counting = 5693.15312254 -5631.70416079 entropy T*S EENTRO = 0.02053219 eigenvalues EBANDS = -561.79428609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.85284582 eV energy without entropy = -89.87337801 energy(sigma->0) = -89.85968988 -------------------------------------------------------------------------------------------------------- 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 -79.5777 2 -79.4851 3 -79.7507 4 -79.8344 5 -93.0913 6 -92.9998 7 -93.1646 8 -92.6290 9 -39.6136 10 -39.6478 11 -39.5543 12 -39.5689 13 -39.8512 14 -39.7777 15 -39.5144 16 -39.1206 17 -39.5260 18 -44.0033 E-fermi : -5.6230 XC(G=0): -2.6131 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3798 2.00000 2 -23.9668 2.00000 3 -23.6008 2.00000 4 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-.243E+02 0.341E+02 0.200E+02 -.466E-02 -.193E-02 -.924E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68741 2.27713 4.81893 -0.076190 -0.052137 0.070148 5.21921 4.76540 3.99570 0.041609 0.228221 0.003591 3.32379 3.70983 6.63264 -0.193009 -0.052837 0.324283 3.36060 6.12051 5.77331 -0.247421 0.318363 0.170082 3.31796 2.35192 5.71525 -0.084259 -0.142589 0.077695 5.88735 3.31147 4.38645 -0.145675 0.253138 -0.126071 2.77197 5.19909 7.01331 0.152832 0.129230 -0.370558 5.20986 6.43256 4.05220 0.207644 -0.033653 -0.399121 3.31446 1.19474 6.64722 -0.023332 -0.066778 -0.027197 2.13299 2.33065 4.80854 0.026399 0.034897 0.035885 6.54706 2.66442 3.23128 0.036858 0.116653 -0.224985 6.87167 3.43782 5.49461 -0.027508 0.154485 0.106167 1.28676 5.26512 7.03259 -0.077241 -0.065107 0.093100 3.39392 5.64072 8.27867 -0.033321 -0.078702 0.229558 3.95454 7.24096 4.00079 -0.056038 -0.087050 -0.368302 5.75559 6.86587 2.72359 0.448684 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2.962 0.009 4.214 5 0.672 0.961 0.310 1.944 6 0.671 0.957 0.306 1.934 7 0.674 0.965 0.304 1.943 8 0.679 0.951 0.204 1.833 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.155 0.001 0.000 0.156 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.148 0.006 0.000 0.154 -------------------------------------------------- tot 9.16 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.277 User time (sec): 158.389 System time (sec): 0.888 Elapsed time (sec): 159.427 Maximum memory used (kb): 887736. Average memory used (kb): N/A Minor page faults: 171666 Major page faults: 0 Voluntary context switches: 4663