vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 07:22:21 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 0.463 0.258 0.479- 6 1.64 5 1.64 2 0.555 0.478 0.350- 6 1.64 8 1.65 3 0.322 0.372 0.680- 7 1.64 5 1.65 4 0.270 0.636 0.625- 18 0.97 7 1.66 5 0.327 0.250 0.570- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.596 0.338 0.426- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.540 0.641 0.359- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.331 0.121 0.645- 5 1.49 10 0.209 0.259 0.479- 5 1.49 11 0.665 0.250 0.327- 6 1.49 12 0.684 0.370 0.543- 6 1.50 13 0.107 0.494 0.749- 7 1.49 14 0.323 0.545 0.862- 7 1.49 15 0.405 0.680 0.309- 8 1.49 16 0.647 0.707 0.279- 8 1.49 17 0.553 0.686 0.502- 8 1.50 18 0.359 0.675 0.613- 4 0.97 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) 0.463171080 0.258451810 0.478749430 0.555454120 0.477618030 0.349559600 0.322313650 0.372124780 0.680490540 0.270272680 0.636160740 0.624644870 0.326895840 0.249703950 0.570328100 0.596225430 0.337992580 0.426069690 0.253984660 0.512009810 0.733410600 0.540343720 0.641269250 0.359402260 0.330639340 0.120720940 0.644669810 0.209067530 0.259284570 0.479269070 0.664566840 0.250387650 0.327057070 0.683561080 0.370349300 0.543051350 0.107070020 0.493864020 0.749156850 0.322588720 0.544510030 0.861910460 0.405234470 0.679871060 0.309115110 0.646915360 0.706913320 0.278686080 0.553213840 0.685805480 0.502255130 0.358567520 0.675480440 0.613231870 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) 0.46317108 0.25845181 0.47874943 0.55545412 0.47761803 0.34955960 0.32231365 0.37212478 0.68049054 0.27027268 0.63616074 0.62464487 0.32689584 0.24970395 0.57032810 0.59622543 0.33799258 0.42606969 0.25398466 0.51200981 0.73341060 0.54034372 0.64126925 0.35940226 0.33063934 0.12072094 0.64466981 0.20906753 0.25928457 0.47926907 0.66456684 0.25038765 0.32705707 0.68356108 0.37034930 0.54305135 0.10707002 0.49386402 0.74915685 0.32258872 0.54451003 0.86191046 0.40523447 0.67987106 0.30911511 0.64691536 0.70691332 0.27868608 0.55321384 0.68580548 0.50225513 0.35856752 0.67548044 0.61323187 position of ions in cartesian coordinates (Angst): 4.63171080 2.58451810 4.78749430 5.55454120 4.77618030 3.49559600 3.22313650 3.72124780 6.80490540 2.70272680 6.36160740 6.24644870 3.26895840 2.49703950 5.70328100 5.96225430 3.37992580 4.26069690 2.53984660 5.12009810 7.33410600 5.40343720 6.41269250 3.59402260 3.30639340 1.20720940 6.44669810 2.09067530 2.59284570 4.79269070 6.64566840 2.50387650 3.27057070 6.83561080 3.70349300 5.43051350 1.07070020 4.93864020 7.49156850 3.22588720 5.44510030 8.61910460 4.05234470 6.79871060 3.09115110 6.46915360 7.06913320 2.78686080 5.53213840 6.85805480 5.02255130 3.58567520 6.75480440 6.13231870 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1341 Maximum index for augmentation-charges 4050 (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) : 0.3648926E+03 (-0.1429404E+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 = 830.27925479 -Hartree energ DENC = -2625.90756474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79239257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00217575 eigenvalues EBANDS = -271.99850593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.89257043 eV energy without entropy = 364.89039468 energy(sigma->0) = 364.89184518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3617010E+03 (-0.3485748E+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 = 830.27925479 -Hartree energ DENC = -2625.90756474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79239257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00255590 eigenvalues EBANDS = -633.69990153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.19155498 eV energy without entropy = 3.18899908 energy(sigma->0) = 3.19070301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9866904E+02 (-0.9832407E+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 = 830.27925479 -Hartree energ DENC = -2625.90756474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79239257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02156451 eigenvalues EBANDS = -732.38795087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.47748575 eV energy without entropy = -95.49905026 energy(sigma->0) = -95.48467392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4707563E+01 (-0.4695194E+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 = 830.27925479 -Hartree energ DENC = -2625.90756474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79239257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03132174 eigenvalues EBANDS = -737.10527156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18504921 eV energy without entropy = -100.21637095 energy(sigma->0) = -100.19548979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9357568E-01 (-0.9352814E-01) number of electron 50.0000026 magnetization augmentation part 2.6700929 magnetization Broyden mixing: rms(total) = 0.22131E+01 rms(broyden)= 0.22121E+01 rms(prec ) = 0.27236E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2625.90756474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79239257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03091152 eigenvalues EBANDS = -737.19843702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27862489 eV energy without entropy = -100.30953641 energy(sigma->0) = -100.28892873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8598685E+01 (-0.3101449E+01) number of electron 50.0000021 magnetization augmentation part 2.1054068 magnetization Broyden mixing: rms(total) = 0.11627E+01 rms(broyden)= 0.11623E+01 rms(prec ) = 0.12945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2728.72452156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.55149146 PAW double counting = 3093.28407284 -3031.68880390 entropy T*S EENTRO = 0.02519731 eigenvalues EBANDS = -631.04178188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67993976 eV energy without entropy = -91.70513707 energy(sigma->0) = -91.68833886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7925137E+00 (-0.1825281E+00) number of electron 50.0000021 magnetization augmentation part 2.0191437 magnetization Broyden mixing: rms(total) = 0.48382E+00 rms(broyden)= 0.48375E+00 rms(prec ) = 0.58906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 1.1434 1.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2754.48865620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.61550048 PAW double counting = 4694.91559565 -4633.42200273 entropy T*S EENTRO = 0.02351720 eigenvalues EBANDS = -606.44578645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88742606 eV energy without entropy = -90.91094326 energy(sigma->0) = -90.89526513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3752082E+00 (-0.5507290E-01) number of electron 50.0000021 magnetization augmentation part 2.0424513 magnetization Broyden mixing: rms(total) = 0.16779E+00 rms(broyden)= 0.16777E+00 rms(prec ) = 0.22729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 2.2020 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2769.24003465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.84659717 PAW double counting = 5400.76548543 -5339.27012471 entropy T*S EENTRO = 0.02162977 eigenvalues EBANDS = -592.55017690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51221791 eV energy without entropy = -90.53384767 energy(sigma->0) = -90.51942783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8345090E-01 (-0.1324685E-01) number of electron 50.0000021 magnetization augmentation part 2.0454684 magnetization Broyden mixing: rms(total) = 0.42205E-01 rms(broyden)= 0.42183E-01 rms(prec ) = 0.83334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 2.3974 1.1061 1.1061 1.5340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2785.09182535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.87629207 PAW double counting = 5704.48829066 -5643.04827105 entropy T*S EENTRO = 0.02085044 eigenvalues EBANDS = -577.58850977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42876701 eV energy without entropy = -90.44961745 energy(sigma->0) = -90.43571715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4559790E-02 (-0.4732603E-02) number of electron 50.0000021 magnetization augmentation part 2.0344549 magnetization Broyden mixing: rms(total) = 0.32275E-01 rms(broyden)= 0.32261E-01 rms(prec ) = 0.53793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5461 2.2801 2.2801 0.9217 1.1244 1.1244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2793.81460738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25071515 PAW double counting = 5741.13704312 -5679.71173355 entropy T*S EENTRO = 0.02025971 eigenvalues EBANDS = -569.22029025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42420722 eV energy without entropy = -90.44446693 energy(sigma->0) = -90.43096046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4084895E-02 (-0.7634815E-03) number of electron 50.0000021 magnetization augmentation part 2.0378711 magnetization Broyden mixing: rms(total) = 0.12078E-01 rms(broyden)= 0.12075E-01 rms(prec ) = 0.30635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 2.6686 1.9648 1.0137 1.2119 1.2200 1.2200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2794.38721300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17785163 PAW double counting = 5683.34457671 -5621.88424656 entropy T*S EENTRO = 0.02002113 eigenvalues EBANDS = -568.61368801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42829211 eV energy without entropy = -90.44831325 energy(sigma->0) = -90.43496582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3442125E-02 (-0.6710218E-03) number of electron 50.0000021 magnetization augmentation part 2.0418448 magnetization Broyden mixing: rms(total) = 0.13499E-01 rms(broyden)= 0.13490E-01 rms(prec ) = 0.23328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 2.6079 2.6079 0.9595 1.1236 1.1236 1.0631 1.0631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2796.85380517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25539738 PAW double counting = 5685.64976009 -5624.17861834 entropy T*S EENTRO = 0.01968086 eigenvalues EBANDS = -566.23855504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43173424 eV energy without entropy = -90.45141510 energy(sigma->0) = -90.43829453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2429153E-02 (-0.1640339E-03) number of electron 50.0000021 magnetization augmentation part 2.0397768 magnetization Broyden mixing: rms(total) = 0.76405E-02 rms(broyden)= 0.76388E-02 rms(prec ) = 0.14634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6310 3.2581 2.6064 1.8936 0.9172 1.0832 1.0832 1.1030 1.1030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2797.80235407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25240667 PAW double counting = 5670.88902697 -5609.41697806 entropy T*S EENTRO = 0.01963767 eigenvalues EBANDS = -565.29030855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43416339 eV energy without entropy = -90.45380106 energy(sigma->0) = -90.44070928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3182532E-02 (-0.1522167E-03) number of electron 50.0000021 magnetization augmentation part 2.0382972 magnetization Broyden mixing: rms(total) = 0.71364E-02 rms(broyden)= 0.71331E-02 rms(prec ) = 0.10372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6955 4.2856 2.4236 2.4236 1.1470 1.1470 1.0565 0.8785 0.9490 0.9490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2799.21982874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28709305 PAW double counting = 5679.67734066 -5618.20547038 entropy T*S EENTRO = 0.01946957 eigenvalues EBANDS = -563.91035607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43734592 eV energy without entropy = -90.45681549 energy(sigma->0) = -90.44383578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1668043E-02 (-0.3097721E-04) number of electron 50.0000021 magnetization augmentation part 2.0374402 magnetization Broyden mixing: rms(total) = 0.57233E-02 rms(broyden)= 0.57225E-02 rms(prec ) = 0.80280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7273 4.8730 2.5493 2.4616 1.0690 1.0690 1.1861 1.0888 1.0888 0.9436 0.9436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2799.74556559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30279923 PAW double counting = 5683.85794988 -5622.38837830 entropy T*S EENTRO = 0.01936900 eigenvalues EBANDS = -563.39959417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43901397 eV energy without entropy = -90.45838297 energy(sigma->0) = -90.44547030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1322500E-02 (-0.1067331E-03) number of electron 50.0000021 magnetization augmentation part 2.0397061 magnetization Broyden mixing: rms(total) = 0.36047E-02 rms(broyden)= 0.35982E-02 rms(prec ) = 0.51182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8349 5.8929 2.8195 2.5963 1.7756 1.0267 1.0267 1.1168 1.1168 0.9755 0.9755 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2799.63929921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28664673 PAW double counting = 5677.22080322 -5615.74678755 entropy T*S EENTRO = 0.01937164 eigenvalues EBANDS = -563.49547728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44033646 eV energy without entropy = -90.45970811 energy(sigma->0) = -90.44679368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8480140E-03 (-0.1403683E-04) number of electron 50.0000021 magnetization augmentation part 2.0396708 magnetization Broyden mixing: rms(total) = 0.32034E-02 rms(broyden)= 0.32032E-02 rms(prec ) = 0.40016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8653 6.4404 3.0338 2.3295 2.3295 1.0355 1.0355 1.1315 1.1315 1.0277 1.0277 0.9928 0.8678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2799.69424214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28482053 PAW double counting = 5678.08254490 -5616.60936557 entropy T*S EENTRO = 0.01938501 eigenvalues EBANDS = -563.43873319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44118448 eV energy without entropy = -90.46056949 energy(sigma->0) = -90.44764615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3316492E-03 (-0.8970886E-05) number of electron 50.0000021 magnetization augmentation part 2.0395576 magnetization Broyden mixing: rms(total) = 0.15845E-02 rms(broyden)= 0.15837E-02 rms(prec ) = 0.20272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9454 6.9615 3.5499 2.5227 2.2906 1.7817 1.0629 1.0629 1.1380 1.1380 1.0080 1.0080 0.8832 0.8832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2799.64490345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28044240 PAW double counting = 5678.68756862 -5617.21372385 entropy T*S EENTRO = 0.01935348 eigenvalues EBANDS = -563.48465931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44151613 eV energy without entropy = -90.46086961 energy(sigma->0) = -90.44796729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1813194E-03 (-0.8039056E-05) number of electron 50.0000021 magnetization augmentation part 2.0388172 magnetization Broyden mixing: rms(total) = 0.98889E-03 rms(broyden)= 0.98738E-03 rms(prec ) = 0.12348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9193 7.2262 3.9854 2.6239 2.2077 1.7149 1.0528 1.0528 1.1066 1.1066 1.0933 1.0933 0.9739 0.8164 0.8164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2799.71369599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28544414 PAW double counting = 5682.62301350 -5621.15027894 entropy T*S EENTRO = 0.01933229 eigenvalues EBANDS = -563.41991843 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44169745 eV energy without entropy = -90.46102973 energy(sigma->0) = -90.44814154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2155512E-04 (-0.6075096E-06) number of electron 50.0000021 magnetization augmentation part 2.0388644 magnetization Broyden mixing: rms(total) = 0.83980E-03 rms(broyden)= 0.83973E-03 rms(prec ) = 0.10208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9181 7.4021 4.0469 2.5690 2.1535 2.1535 1.0923 1.0923 1.1573 1.1573 1.1818 1.1818 0.9335 0.9335 0.8581 0.8581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2799.69751469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28441143 PAW double counting = 5681.90528005 -5620.43238244 entropy T*S EENTRO = 0.01934483 eigenvalues EBANDS = -563.43526417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44171900 eV energy without entropy = -90.46106383 energy(sigma->0) = -90.44816728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.4271585E-04 (-0.7857098E-06) number of electron 50.0000021 magnetization augmentation part 2.0389262 magnetization Broyden mixing: rms(total) = 0.57493E-03 rms(broyden)= 0.57482E-03 rms(prec ) = 0.73080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9115 7.5565 4.2963 2.6280 2.6280 2.1326 1.0834 1.0834 1.3797 1.0245 1.0245 1.0995 1.0995 0.9208 0.9208 0.8992 0.8068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2799.68968226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28434650 PAW double counting = 5680.72064836 -5619.24777532 entropy T*S EENTRO = 0.01935905 eigenvalues EBANDS = -563.44306403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44176172 eV energy without entropy = -90.46112077 energy(sigma->0) = -90.44821474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1058311E-04 (-0.3751241E-06) number of electron 50.0000021 magnetization augmentation part 2.0389734 magnetization Broyden mixing: rms(total) = 0.29006E-03 rms(broyden)= 0.28995E-03 rms(prec ) = 0.36934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9173 7.6454 4.5885 2.9916 2.7372 2.0719 1.6053 1.0910 1.0910 1.0887 1.0887 1.1109 1.1109 0.9196 0.9196 0.9005 0.8585 0.7748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2799.67949092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28379110 PAW double counting = 5680.30596061 -5618.83295422 entropy T*S EENTRO = 0.01935220 eigenvalues EBANDS = -563.45283704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44177230 eV energy without entropy = -90.46112450 energy(sigma->0) = -90.44822304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.4206177E-05 (-0.4919837E-06) number of electron 50.0000021 magnetization augmentation part 2.0389734 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.27925479 -Hartree energ DENC = -2799.67245434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28334237 PAW double counting = 5680.14854453 -5618.67537389 entropy T*S EENTRO = 0.01934169 eigenvalues EBANDS = -563.45958285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44177651 eV energy without entropy = -90.46111820 energy(sigma->0) = -90.44822374 -------------------------------------------------------------------------------------------------------- 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 -79.7114 2 -79.7253 3 -79.6560 4 -79.5772 5 -93.1669 6 -93.1365 7 -92.9569 8 -92.8968 9 -39.6930 10 -39.6807 11 -39.6486 12 -39.6301 13 -39.5959 14 -39.5390 15 -39.7665 16 -39.8472 17 -39.9542 18 -43.8424 E-fermi : -5.8353 XC(G=0): -2.6627 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1785 2.00000 2 -23.9900 2.00000 3 -23.6629 2.00000 4 -23.3465 2.00000 5 -14.1179 2.00000 6 -13.3708 2.00000 7 -12.6257 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0.207E+02 0.108E+02 0.250E+02 -.813E-03 0.156E-02 0.250E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.63171 2.58452 4.78749 -0.142990 -0.033325 0.081775 5.55454 4.77618 3.49560 0.043167 -0.036044 0.030177 3.22314 3.72125 6.80491 0.046809 -0.231359 -0.158197 2.70273 6.36161 6.24645 0.027206 -0.105882 0.074405 3.26896 2.49704 5.70328 0.106537 0.148119 0.036008 5.96225 3.37993 4.26070 0.089804 0.028346 -0.015068 2.53985 5.12010 7.33411 -0.025661 0.180651 0.022314 5.40344 6.41269 3.59402 -0.132579 -0.030325 -0.020667 3.30639 1.20721 6.44670 -0.012939 0.044557 -0.036231 2.09068 2.59285 4.79269 0.023506 -0.025325 0.037681 6.64567 2.50388 3.27057 -0.042459 0.039519 0.055105 6.83561 3.70349 5.43051 -0.037490 -0.011257 -0.052446 1.07070 4.93864 7.49157 0.057160 0.022479 -0.023189 3.22589 5.44510 8.61910 -0.040296 -0.016430 -0.044144 4.05234 6.79871 3.09115 0.070288 0.017586 0.001628 6.46915 7.06913 2.78686 0.010573 0.011057 0.005661 5.53214 6.85805 5.02255 0.002078 0.009285 -0.000892 3.58568 6.75480 6.13232 -0.042713 -0.011652 0.006081 ----------------------------------------------------------------------------------- total drift: 0.014051 -0.014903 0.007854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4417765078 eV energy without entropy= -90.4611182005 energy(sigma->0) = -90.44822374 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.005 4.217 2 1.234 2.973 0.005 4.212 3 1.236 2.973 0.005 4.213 4 1.246 2.940 0.010 4.197 5 0.670 0.950 0.303 1.923 6 0.670 0.955 0.308 1.933 7 0.674 0.958 0.298 1.930 8 0.687 0.976 0.204 1.867 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.14 26.02 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 161.349 User time (sec): 160.077 System time (sec): 1.272 Elapsed time (sec): 161.561 Maximum memory used (kb): 889376. Average memory used (kb): N/A Minor page faults: 172361 Major page faults: 0 Voluntary context switches: 3159