vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:29:35 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 0.468 0.242 0.474- 5 1.64 6 1.64 2 0.566 0.471 0.369- 8 1.63 6 1.64 3 0.330 0.378 0.660- 7 1.59 5 1.64 4 0.284 0.635 0.627- 18 1.12 7 1.59 5 0.328 0.248 0.560- 9 1.48 10 1.48 3 1.64 1 1.64 6 0.603 0.325 0.433- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.269 0.510 0.723- 13 1.46 14 1.47 4 1.59 3 1.59 8 0.528 0.629 0.379- 16 1.40 17 1.44 2 1.63 9 0.319 0.126 0.643- 5 1.48 10 0.215 0.259 0.465- 5 1.48 11 0.674 0.246 0.330- 6 1.48 12 0.687 0.346 0.554- 6 1.48 13 0.124 0.492 0.739- 7 1.46 14 0.342 0.535 0.848- 7 1.47 15 0.376 0.714 0.339- 16 0.597 0.700 0.280- 8 1.40 17 0.564 0.687 0.507- 8 1.44 18 0.337 0.731 0.600- 4 1.12 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) 0.467811720 0.241739560 0.474395160 0.565721360 0.470691570 0.369027780 0.329721570 0.377802670 0.659860130 0.284119690 0.635062790 0.626500540 0.328032790 0.248060890 0.560152610 0.603200000 0.325036150 0.433404530 0.268605790 0.510181500 0.722929420 0.528465650 0.628991760 0.379477290 0.319355110 0.125540860 0.642779600 0.214547470 0.258908250 0.465217330 0.673606870 0.246449540 0.329847300 0.686697760 0.345581550 0.554407470 0.124333030 0.491846260 0.738934930 0.341703510 0.534938870 0.848405200 0.376300470 0.713839950 0.339085150 0.596998080 0.699949200 0.280148270 0.564202400 0.687209990 0.506658250 0.336662870 0.730686620 0.599827040 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) 0.46781172 0.24173956 0.47439516 0.56572136 0.47069157 0.36902778 0.32972157 0.37780267 0.65986013 0.28411969 0.63506279 0.62650054 0.32803279 0.24806089 0.56015261 0.60320000 0.32503615 0.43340453 0.26860579 0.51018150 0.72292942 0.52846565 0.62899176 0.37947729 0.31935511 0.12554086 0.64277960 0.21454747 0.25890825 0.46521733 0.67360687 0.24644954 0.32984730 0.68669776 0.34558155 0.55440747 0.12433303 0.49184626 0.73893493 0.34170351 0.53493887 0.84840520 0.37630047 0.71383995 0.33908515 0.59699808 0.69994920 0.28014827 0.56420240 0.68720999 0.50665825 0.33666287 0.73068662 0.59982704 position of ions in cartesian coordinates (Angst): 4.67811720 2.41739560 4.74395160 5.65721360 4.70691570 3.69027780 3.29721570 3.77802670 6.59860130 2.84119690 6.35062790 6.26500540 3.28032790 2.48060890 5.60152610 6.03200000 3.25036150 4.33404530 2.68605790 5.10181500 7.22929420 5.28465650 6.28991760 3.79477290 3.19355110 1.25540860 6.42779600 2.14547470 2.58908250 4.65217330 6.73606870 2.46449540 3.29847300 6.86697760 3.45581550 5.54407470 1.24333030 4.91846260 7.38934930 3.41703510 5.34938870 8.48405200 3.76300470 7.13839950 3.39085150 5.96998080 6.99949200 2.80148270 5.64202400 6.87209990 5.06658250 3.36662870 7.30686620 5.99827040 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1343 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3683230E+03 (-0.1429432E+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 = 887.39126454 -Hartree energ DENC = -2680.57805470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84191725 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01597057 eigenvalues EBANDS = -271.07293982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.32297583 eV energy without entropy = 368.30700526 energy(sigma->0) = 368.31765231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3634063E+03 (-0.3506374E+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 = 887.39126454 -Hartree energ DENC = -2680.57805470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84191725 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00304518 eigenvalues EBANDS = -634.46633137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.91665889 eV energy without entropy = 4.91361372 energy(sigma->0) = 4.91564384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9921133E+02 (-0.9886263E+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 = 887.39126454 -Hartree energ DENC = -2680.57805470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84191725 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01178548 eigenvalues EBANDS = -733.68640173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.29467116 eV energy without entropy = -94.30645664 energy(sigma->0) = -94.29859965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4532583E+01 (-0.4520308E+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 = 887.39126454 -Hartree energ DENC = -2680.57805470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84191725 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -738.21879531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.82725436 eV energy without entropy = -98.83885022 energy(sigma->0) = -98.83111965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9559063E-01 (-0.9555010E-01) number of electron 50.0000020 magnetization augmentation part 2.6813292 magnetization Broyden mixing: rms(total) = 0.22799E+01 rms(broyden)= 0.22789E+01 rms(prec ) = 0.27902E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2680.57805470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84191725 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -738.31438593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.92284499 eV energy without entropy = -98.93444085 energy(sigma->0) = -98.92671028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8876349E+01 (-0.3093869E+01) number of electron 50.0000020 magnetization augmentation part 2.1210405 magnetization Broyden mixing: rms(total) = 0.11914E+01 rms(broyden)= 0.11910E+01 rms(prec ) = 0.13268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1856 1.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2783.83391473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58145718 PAW double counting = 3181.15175046 -3119.61671278 entropy T*S EENTRO = 0.02565986 eigenvalues EBANDS = -631.38115149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04649577 eV energy without entropy = -90.07215563 energy(sigma->0) = -90.05504906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8928203E+00 (-0.1758342E+00) number of electron 50.0000019 magnetization augmentation part 2.0285532 magnetization Broyden mixing: rms(total) = 0.49079E+00 rms(broyden)= 0.49069E+00 rms(prec ) = 0.59657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 1.1367 1.4175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2809.95535923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66108778 PAW double counting = 4908.35058458 -4846.96851208 entropy T*S EENTRO = 0.02615118 eigenvalues EBANDS = -606.29404345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15367548 eV energy without entropy = -89.17982667 energy(sigma->0) = -89.16239255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3710331E+00 (-0.6496014E-01) number of electron 50.0000020 magnetization augmentation part 2.0622182 magnetization Broyden mixing: rms(total) = 0.17850E+00 rms(broyden)= 0.17845E+00 rms(prec ) = 0.24596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 2.0809 1.0657 1.0657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2823.50958068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.84086223 PAW double counting = 5684.47803005 -5623.10354383 entropy T*S EENTRO = 0.02602282 eigenvalues EBANDS = -593.54084874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.78264242 eV energy without entropy = -88.80866524 energy(sigma->0) = -88.79131669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7226679E-01 (-0.1350280E-01) number of electron 50.0000020 magnetization augmentation part 2.0556890 magnetization Broyden mixing: rms(total) = 0.64227E-01 rms(broyden)= 0.64174E-01 rms(prec ) = 0.10999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.2566 1.1002 1.1002 0.7648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2837.65541583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.73124060 PAW double counting = 5986.56270864 -5925.25738028 entropy T*S EENTRO = 0.02243285 eigenvalues EBANDS = -580.14037733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71037563 eV energy without entropy = -88.73280848 energy(sigma->0) = -88.71785324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.1500991E-01 (-0.2605010E-02) number of electron 50.0000020 magnetization augmentation part 2.0499793 magnetization Broyden mixing: rms(total) = 0.48982E-01 rms(broyden)= 0.48962E-01 rms(prec ) = 0.88318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 2.2148 1.6062 0.9323 0.9885 0.9885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2843.34140007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03108456 PAW double counting = 6055.75035888 -5994.45896418 entropy T*S EENTRO = 0.02616162 eigenvalues EBANDS = -574.72902226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.69536572 eV energy without entropy = -88.72152734 energy(sigma->0) = -88.70408626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.9617559E-02 (-0.3532201E-02) number of electron 50.0000020 magnetization augmentation part 2.0601420 magnetization Broyden mixing: rms(total) = 0.61283E-01 rms(broyden)= 0.61165E-01 rms(prec ) = 0.10300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 2.2567 2.2567 1.0593 1.0593 0.6937 0.6937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2846.67539015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11282525 PAW double counting = 6024.58618072 -5963.26930943 entropy T*S EENTRO = 0.02558395 eigenvalues EBANDS = -571.51128935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70498328 eV energy without entropy = -88.73056723 energy(sigma->0) = -88.71351126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.7089751E-02 (-0.1105199E-02) number of electron 50.0000020 magnetization augmentation part 2.0560346 magnetization Broyden mixing: rms(total) = 0.49624E-01 rms(broyden)= 0.49620E-01 rms(prec ) = 0.81262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 2.4775 2.4775 1.0958 1.0958 0.9140 0.8218 0.8218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2849.39448514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20980292 PAW double counting = 6033.46797268 -5972.15118535 entropy T*S EENTRO = 0.02504890 eigenvalues EBANDS = -568.88146328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.69789353 eV energy without entropy = -88.72294243 energy(sigma->0) = -88.70624316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.7592997E-04 (-0.1470030E-02) number of electron 50.0000020 magnetization augmentation part 2.0535826 magnetization Broyden mixing: rms(total) = 0.17158E-01 rms(broyden)= 0.16943E-01 rms(prec ) = 0.29446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.4889 2.4889 1.1049 1.1049 0.9145 0.9145 0.8660 0.8660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2851.00027888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21983687 PAW double counting = 6010.67630730 -5949.34337280 entropy T*S EENTRO = 0.02432903 eigenvalues EBANDS = -567.30120672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.69796946 eV energy without entropy = -88.72229849 energy(sigma->0) = -88.70607913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2411526E-02 (-0.4084252E-03) number of electron 50.0000020 magnetization augmentation part 2.0524575 magnetization Broyden mixing: rms(total) = 0.15512E-01 rms(broyden)= 0.15506E-01 rms(prec ) = 0.24356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 2.7225 2.6199 1.2285 1.2285 0.9179 0.9837 0.9837 0.8288 0.8288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2851.93885845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24906177 PAW double counting = 6021.21400747 -5959.88365276 entropy T*S EENTRO = 0.02408821 eigenvalues EBANDS = -566.39144296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70038098 eV energy without entropy = -88.72446919 energy(sigma->0) = -88.70841039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 684 total energy-change (2. order) :-0.3019088E-02 (-0.1171128E-03) number of electron 50.0000020 magnetization augmentation part 2.0496872 magnetization Broyden mixing: rms(total) = 0.24105E-01 rms(broyden)= 0.24090E-01 rms(prec ) = 0.40510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 3.2046 2.6631 1.6461 0.9187 0.9187 1.0809 1.0809 0.8743 0.8743 0.8152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2853.03157617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27130460 PAW double counting = 6017.83539113 -5956.50351227 entropy T*S EENTRO = 0.02524565 eigenvalues EBANDS = -565.32666874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70340007 eV energy without entropy = -88.72864572 energy(sigma->0) = -88.71181529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.7115802E-03 (-0.6009366E-04) number of electron 50.0000020 magnetization augmentation part 2.0512552 magnetization Broyden mixing: rms(total) = 0.77690E-02 rms(broyden)= 0.77369E-02 rms(prec ) = 0.12650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 3.7603 2.6499 2.1360 0.9612 0.9612 1.1085 1.1085 0.8603 0.8603 0.9188 0.7591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2853.47921003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27157106 PAW double counting = 6013.43166197 -5952.09709864 entropy T*S EENTRO = 0.02402613 eigenvalues EBANDS = -564.88147788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70411165 eV energy without entropy = -88.72813778 energy(sigma->0) = -88.71212036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1715679E-02 (-0.1006549E-03) number of electron 50.0000020 magnetization augmentation part 2.0522452 magnetization Broyden mixing: rms(total) = 0.62382E-02 rms(broyden)= 0.61963E-02 rms(prec ) = 0.10107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 4.6217 2.5408 2.3224 1.1502 1.1502 1.0546 1.0546 0.8802 0.8802 0.9540 0.7489 0.7489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2853.79117419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27562652 PAW double counting = 6013.27025231 -5951.93633886 entropy T*S EENTRO = 0.02372405 eigenvalues EBANDS = -564.57433291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70582733 eV energy without entropy = -88.72955138 energy(sigma->0) = -88.71373535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.8204323E-03 (-0.1127558E-04) number of electron 50.0000020 magnetization augmentation part 2.0519344 magnetization Broyden mixing: rms(total) = 0.25117E-02 rms(broyden)= 0.25109E-02 rms(prec ) = 0.41573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6148 5.6834 2.6532 2.3828 1.7095 0.9897 0.9897 0.9016 0.9016 1.0883 1.0883 0.8978 0.8531 0.8531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2853.91462585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27393963 PAW double counting = 6012.64420106 -5951.31070740 entropy T*S EENTRO = 0.02378211 eigenvalues EBANDS = -564.44965305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70664776 eV energy without entropy = -88.73042987 energy(sigma->0) = -88.71457513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.8588437E-03 (-0.1462288E-04) number of electron 50.0000020 magnetization augmentation part 2.0525726 magnetization Broyden mixing: rms(total) = 0.37240E-02 rms(broyden)= 0.37221E-02 rms(prec ) = 0.65349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6641 6.3580 2.8522 2.3539 2.0068 1.0740 1.0740 0.8995 0.8995 1.1223 1.1223 1.1184 0.8869 0.7646 0.7646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2853.93549125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26764625 PAW double counting = 6010.50277467 -5949.16857338 entropy T*S EENTRO = 0.02371138 eigenvalues EBANDS = -564.42399001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70750661 eV energy without entropy = -88.73121799 energy(sigma->0) = -88.71541040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.3028532E-03 (-0.3093572E-05) number of electron 50.0000020 magnetization augmentation part 2.0521408 magnetization Broyden mixing: rms(total) = 0.88140E-03 rms(broyden)= 0.85839E-03 rms(prec ) = 0.13750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7360 6.9335 3.4232 2.5353 2.0162 1.6485 1.0448 1.0448 0.9060 0.9060 1.1265 1.1265 0.9611 0.8821 0.7426 0.7426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2853.93881868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26657957 PAW double counting = 6010.49787387 -5949.16353412 entropy T*S EENTRO = 0.02382983 eigenvalues EBANDS = -564.42015566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70780946 eV energy without entropy = -88.73163928 energy(sigma->0) = -88.71575273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.1883673E-03 (-0.3147746E-05) number of electron 50.0000020 magnetization augmentation part 2.0519272 magnetization Broyden mixing: rms(total) = 0.83157E-03 rms(broyden)= 0.82983E-03 rms(prec ) = 0.13785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7319 7.2427 3.7616 2.5312 2.0326 1.7818 1.0532 1.0532 0.9014 0.9014 1.0931 1.0931 0.9887 0.8815 0.8815 0.7570 0.7570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2853.96023413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26775248 PAW double counting = 6011.62942751 -5950.29514032 entropy T*S EENTRO = 0.02383788 eigenvalues EBANDS = -564.40005698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70799783 eV energy without entropy = -88.73183571 energy(sigma->0) = -88.71594379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4095435E-04 (-0.4459126E-06) number of electron 50.0000020 magnetization augmentation part 2.0519722 magnetization Broyden mixing: rms(total) = 0.49690E-03 rms(broyden)= 0.49663E-03 rms(prec ) = 0.70671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7376 7.4671 3.9069 2.5400 2.1954 1.7479 1.2029 1.2029 0.9048 0.9048 1.0414 1.0414 1.0362 1.0362 0.8950 0.8950 0.7602 0.7602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2853.94590847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26730108 PAW double counting = 6011.86399606 -5950.52969221 entropy T*S EENTRO = 0.02381900 eigenvalues EBANDS = -564.41396998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70803878 eV energy without entropy = -88.73185779 energy(sigma->0) = -88.71597845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.3531408E-04 (-0.6900819E-06) number of electron 50.0000020 magnetization augmentation part 2.0520311 magnetization Broyden mixing: rms(total) = 0.50379E-03 rms(broyden)= 0.50359E-03 rms(prec ) = 0.76530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7680 7.5509 4.2723 2.5514 2.5514 1.7820 1.2860 1.2860 0.9054 0.9054 1.0400 1.0400 1.1217 1.1217 1.0909 0.9600 0.8609 0.7494 0.7494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2853.93217923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26675710 PAW double counting = 6011.95155518 -5950.61724768 entropy T*S EENTRO = 0.02381943 eigenvalues EBANDS = -564.42719463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70807409 eV energy without entropy = -88.73189353 energy(sigma->0) = -88.71601391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1555957E-04 (-0.2896799E-06) number of electron 50.0000020 magnetization augmentation part 2.0520368 magnetization Broyden mixing: rms(total) = 0.32371E-03 rms(broyden)= 0.32352E-03 rms(prec ) = 0.43979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7763 7.7189 4.6281 2.7953 2.5435 1.9682 1.2029 1.2029 1.4328 0.9068 0.9068 0.9919 0.9919 1.1167 1.1167 0.9323 0.9323 0.8663 0.7478 0.7478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2853.93564701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26701500 PAW double counting = 6011.85114452 -5950.51691767 entropy T*S EENTRO = 0.02381426 eigenvalues EBANDS = -564.42391449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70808965 eV energy without entropy = -88.73190391 energy(sigma->0) = -88.71602774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.5834566E-05 (-0.1516404E-06) number of electron 50.0000020 magnetization augmentation part 2.0520368 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.39126454 -Hartree energ DENC = -2853.93342529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26697569 PAW double counting = 6011.79488597 -5950.46065481 entropy T*S EENTRO = 0.02380632 eigenvalues EBANDS = -564.42609910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70809549 eV energy without entropy = -88.73190181 energy(sigma->0) = -88.71603093 -------------------------------------------------------------------------------------------------------- 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 -79.7652 2 -80.0827 3 -79.8102 4 -79.5006 5 -93.1992 6 -93.2507 7 -92.6841 8 -92.9376 9 -39.7835 10 -39.7439 11 -39.8018 12 -39.7638 13 -39.4872 14 -39.3635 15 -38.8043 16 -39.8453 17 -40.1004 18 -43.0508 E-fermi : -5.6365 XC(G=0): -2.6583 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3775 2.00000 2 -24.1232 2.00000 3 -23.6328 2.00000 4 -23.1833 2.00000 5 -14.2851 2.00000 6 -13.6375 2.00000 7 -12.7056 2.00000 8 -11.6558 2.00000 9 -10.6489 2.00000 10 -9.8996 2.00000 11 -9.5595 2.00000 12 -9.2997 2.00000 13 -9.1944 2.00000 14 -8.6789 2.00000 15 -8.5761 2.00000 16 -8.1905 2.00000 17 -7.9633 2.00000 18 -7.5545 2.00000 19 -7.1479 2.00000 20 -6.9528 2.00000 21 -6.6486 2.00000 22 -6.5068 2.00000 23 -6.1729 2.00099 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Local -1280.87413 -3020.42824 -1167.01366 134.30431 37.30571 1021.87348 n-local 14.80749 20.22779 18.08417 0.51707 -0.53400 -0.91106 augment 7.95531 5.95242 8.21822 -0.33957 0.30049 0.62156 Kinetic 757.70280 710.16754 766.67433 -3.69256 5.79538 12.79463 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.3133138 -3.7066041 1.5114703 0.3566328 1.1501567 -1.7406677 in kB -6.9106935 -5.9386371 2.4216434 0.5713890 1.8427550 -2.7888583 external PRESSURE = -3.4758957 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.272E+02 0.180E+03 0.637E+02 0.281E+02 -.197E+03 -.726E+02 -.911E+00 0.175E+02 0.885E+01 0.101E-02 -.648E-03 -.107E-02 -.745E+02 -.447E+02 0.135E+03 0.766E+02 0.409E+02 -.150E+03 -.263E+01 0.383E+01 0.155E+02 -.272E-03 0.225E-02 -.465E-03 0.168E+02 0.591E+02 -.120E+03 -.339E+01 -.621E+02 0.127E+03 -.127E+02 0.151E+01 -.709E+01 0.138E-02 -.151E-02 -.111E-02 0.729E+02 -.170E+03 0.160E+02 -.866E+02 0.170E+03 -.313E+02 0.156E+02 0.480E+01 0.128E+02 0.188E-02 0.204E-02 -.235E-02 0.117E+03 0.133E+03 0.151E+01 -.120E+03 -.135E+03 -.177E+01 0.292E+01 0.210E+01 0.225E+00 0.745E-03 -.617E-03 -.587E-03 -.160E+03 0.688E+02 0.164E+02 0.163E+03 -.704E+02 -.155E+02 -.358E+01 0.133E+01 -.777E+00 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5.383517 -2.565428 3.28033 2.48061 5.60153 0.054379 -0.006278 -0.039095 6.03200 3.25036 4.33405 -0.081443 -0.290358 0.150053 2.68606 5.10182 7.22929 -0.240890 0.803292 1.394078 5.28466 6.28992 3.79477 -2.565003 1.434108 -0.480644 3.19355 1.25541 6.42780 -0.003957 -0.117784 0.043802 2.14547 2.58908 4.65217 -0.076039 -0.002119 -0.053709 6.73607 2.46450 3.29847 0.037324 -0.023828 -0.080958 6.86698 3.45582 5.54407 0.055860 0.051174 0.064139 1.24333 4.91846 7.38935 -0.487365 -0.113819 0.182222 3.41704 5.34939 8.48405 0.048912 -0.033345 0.415271 3.76300 7.13840 3.39085 1.620052 -1.876333 0.757169 5.96998 6.99949 2.80148 1.338122 0.615817 -1.342104 5.64202 6.87210 5.06658 0.201704 0.073576 0.985507 3.36663 7.30687 5.99827 -2.074542 -4.428776 1.437258 ----------------------------------------------------------------------------------- total drift: 0.000329 -0.013381 0.020939 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -88.7080954891 eV energy without entropy= -88.7319018075 energy(sigma->0) = -88.71603093 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.217 2 1.233 2.982 0.005 4.220 3 1.236 3.005 0.005 4.245 4 1.228 2.936 0.005 4.170 5 0.672 0.963 0.311 1.946 6 0.673 0.962 0.310 1.945 7 0.678 1.014 0.371 2.062 8 0.682 0.971 0.210 1.864 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.156 0.001 0.000 0.157 14 0.155 0.001 0.000 0.156 15 0.126 0.000 0.000 0.126 16 0.163 0.001 0.000 0.164 17 0.156 0.001 0.000 0.157 18 0.112 0.003 0.000 0.115 -------------------------------------------------- tot 9.12 15.82 1.22 26.16 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 166.704 User time (sec): 165.753 System time (sec): 0.952 Elapsed time (sec): 167.050 Maximum memory used (kb): 886324. Average memory used (kb): N/A Minor page faults: 174471 Major page faults: 0 Voluntary context switches: 4313