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 02:18:37 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 0.471 0.227 0.488- 5 1.63 6 1.66 2 0.535 0.485 0.434- 6 1.63 8 1.69 3 0.322 0.358 0.668- 7 1.62 5 1.66 4 0.324 0.595 0.535- 18 0.98 7 1.69 5 0.331 0.224 0.571- 9 1.49 10 1.49 1 1.63 3 1.66 6 0.593 0.333 0.449- 11 1.49 12 1.50 2 1.63 1 1.66 7 0.283 0.515 0.679- 13 1.48 14 1.48 3 1.62 4 1.69 8 0.511 0.652 0.429- 17 1.48 16 1.49 15 1.56 2 1.69 9 0.330 0.105 0.661- 5 1.49 10 0.214 0.224 0.478- 5 1.49 11 0.651 0.278 0.323- 6 1.49 12 0.696 0.329 0.557- 6 1.50 13 0.137 0.533 0.692- 7 1.48 14 0.361 0.578 0.788- 7 1.48 15 0.416 0.774 0.447- 8 1.56 16 0.523 0.673 0.282- 8 1.49 17 0.615 0.697 0.524- 8 1.48 18 0.299 0.690 0.527- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470957790 0.227441740 0.488031150 0.535497480 0.484568520 0.433604720 0.321763060 0.358296580 0.667686930 0.323630150 0.595346530 0.534931530 0.330871250 0.224076690 0.571056460 0.592811470 0.333192210 0.449034750 0.282891650 0.515438690 0.678733910 0.510807830 0.651525870 0.429281650 0.329711080 0.105495020 0.660754850 0.213796800 0.224135130 0.478281540 0.650693750 0.278027190 0.323186550 0.695935550 0.328718120 0.557341310 0.136977620 0.533444340 0.691682850 0.360588240 0.578416630 0.787795570 0.416180420 0.774287320 0.446714250 0.523222960 0.673200670 0.281910890 0.615064760 0.696732630 0.524096560 0.298684210 0.690174040 0.526932560 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) 0.47095779 0.22744174 0.48803115 0.53549748 0.48456852 0.43360472 0.32176306 0.35829658 0.66768693 0.32363015 0.59534653 0.53493153 0.33087125 0.22407669 0.57105646 0.59281147 0.33319221 0.44903475 0.28289165 0.51543869 0.67873391 0.51080783 0.65152587 0.42928165 0.32971108 0.10549502 0.66075485 0.21379680 0.22413513 0.47828154 0.65069375 0.27802719 0.32318655 0.69593555 0.32871812 0.55734131 0.13697762 0.53344434 0.69168285 0.36058824 0.57841663 0.78779557 0.41618042 0.77428732 0.44671425 0.52322296 0.67320067 0.28191089 0.61506476 0.69673263 0.52409656 0.29868421 0.69017404 0.52693256 position of ions in cartesian coordinates (Angst): 4.70957790 2.27441740 4.88031150 5.35497480 4.84568520 4.33604720 3.21763060 3.58296580 6.67686930 3.23630150 5.95346530 5.34931530 3.30871250 2.24076690 5.71056460 5.92811470 3.33192210 4.49034750 2.82891650 5.15438690 6.78733910 5.10807830 6.51525870 4.29281650 3.29711080 1.05495020 6.60754850 2.13796800 2.24135130 4.78281540 6.50693750 2.78027190 3.23186550 6.95935550 3.28718120 5.57341310 1.36977620 5.33444340 6.91682850 3.60588240 5.78416630 7.87795570 4.16180420 7.74287320 4.46714250 5.23222960 6.73200670 2.81910890 6.15064760 6.96732630 5.24096560 2.98684210 6.90174040 5.26932560 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1347 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3723445E+03 (-0.1430377E+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 = 1114.98295728 -Hartree energ DENC = -2908.30434005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44976672 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00147664 eigenvalues EBANDS = -267.50721731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.34450799 eV energy without entropy = 372.34598463 energy(sigma->0) = 372.34500021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3674870E+03 (-0.3549978E+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 = 1114.98295728 -Hartree energ DENC = -2908.30434005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44976672 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00238805 eigenvalues EBANDS = -634.99807868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.85751132 eV energy without entropy = 4.85512327 energy(sigma->0) = 4.85671530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.9895712E+02 (-0.9857653E+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 = 1114.98295728 -Hartree energ DENC = -2908.30434005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44976672 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01192066 eigenvalues EBANDS = -733.96473063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.09960803 eV energy without entropy = -94.11152868 energy(sigma->0) = -94.10358158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4832104E+01 (-0.4818173E+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 = 1114.98295728 -Hartree energ DENC = -2908.30434005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44976672 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159774 eigenvalues EBANDS = -738.79651206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.93171237 eV energy without entropy = -98.94331011 energy(sigma->0) = -98.93557828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1019949E+00 (-0.1019415E+00) number of electron 49.9999944 magnetization augmentation part 2.6637417 magnetization Broyden mixing: rms(total) = 0.21961E+01 rms(broyden)= 0.21951E+01 rms(prec ) = 0.27012E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -2908.30434005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44976672 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159745 eigenvalues EBANDS = -738.89850671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.03370731 eV energy without entropy = -99.04530476 energy(sigma->0) = -99.03757313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) : 0.8408425E+01 (-0.2898544E+01) number of electron 49.9999953 magnetization augmentation part 2.1149182 magnetization Broyden mixing: rms(total) = 0.11299E+01 rms(broyden)= 0.11295E+01 rms(prec ) = 0.12698E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1910 1.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3007.94656870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.99478687 PAW double counting = 3066.95039430 -3005.29706734 entropy T*S EENTRO = 0.01953053 eigenvalues EBANDS = -635.96446596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62528183 eV energy without entropy = -90.64481236 energy(sigma->0) = -90.63179201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8752384E+00 (-0.1789679E+00) number of electron 49.9999955 magnetization augmentation part 2.0273565 magnetization Broyden mixing: rms(total) = 0.47030E+00 rms(broyden)= 0.47024E+00 rms(prec ) = 0.57956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 1.1324 1.4254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3034.24052293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09414024 PAW double counting = 4631.09926025 -4569.55814165 entropy T*S EENTRO = 0.01982287 eigenvalues EBANDS = -610.78271071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.75004346 eV energy without entropy = -89.76986633 energy(sigma->0) = -89.75665108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3921313E+00 (-0.6071750E-01) number of electron 49.9999954 magnetization augmentation part 2.0475695 magnetization Broyden mixing: rms(total) = 0.15873E+00 rms(broyden)= 0.15871E+00 rms(prec ) = 0.22250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 2.1564 1.1071 1.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3049.25560313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.32243807 PAW double counting = 5315.38005110 -5253.83523270 entropy T*S EENTRO = 0.01508610 eigenvalues EBANDS = -596.60276008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.35791217 eV energy without entropy = -89.37299826 energy(sigma->0) = -89.36294087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8479253E-01 (-0.1340085E-01) number of electron 49.9999955 magnetization augmentation part 2.0517917 magnetization Broyden mixing: rms(total) = 0.44340E-01 rms(broyden)= 0.44316E-01 rms(prec ) = 0.92071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 2.3684 1.1500 1.1500 1.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3064.44823296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26422996 PAW double counting = 5572.94735287 -5511.44755831 entropy T*S EENTRO = 0.01469844 eigenvalues EBANDS = -582.22171811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27311963 eV energy without entropy = -89.28781808 energy(sigma->0) = -89.27801911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) : 0.1102859E-01 (-0.4192446E-02) number of electron 49.9999955 magnetization augmentation part 2.0414810 magnetization Broyden mixing: rms(total) = 0.31179E-01 rms(broyden)= 0.31167E-01 rms(prec ) = 0.58989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5882 2.3758 2.3758 0.9160 1.1367 1.1367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3073.19756073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62913105 PAW double counting = 5623.57719426 -5562.09317120 entropy T*S EENTRO = 0.01627466 eigenvalues EBANDS = -573.81206756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26209105 eV energy without entropy = -89.27836571 energy(sigma->0) = -89.26751593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2189643E-02 (-0.7790283E-03) number of electron 49.9999955 magnetization augmentation part 2.0451050 magnetization Broyden mixing: rms(total) = 0.12171E-01 rms(broyden)= 0.12168E-01 rms(prec ) = 0.32851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5802 2.7272 2.1502 0.9619 1.2741 1.1838 1.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3075.58769550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60632372 PAW double counting = 5565.89319018 -5504.37110573 entropy T*S EENTRO = 0.01701968 eigenvalues EBANDS = -571.44012151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26428069 eV energy without entropy = -89.28130037 energy(sigma->0) = -89.26995392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.2604219E-02 (-0.3409530E-03) number of electron 49.9999955 magnetization augmentation part 2.0459057 magnetization Broyden mixing: rms(total) = 0.10736E-01 rms(broyden)= 0.10734E-01 rms(prec ) = 0.22111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6045 2.7349 2.7349 1.4576 0.9763 1.0917 1.1182 1.1182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3078.33634098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68495071 PAW double counting = 5566.84428595 -5505.31446866 entropy T*S EENTRO = 0.01778409 eigenvalues EBANDS = -568.78120449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26688491 eV energy without entropy = -89.28466900 energy(sigma->0) = -89.27281294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.4625367E-02 (-0.9676283E-04) number of electron 49.9999955 magnetization augmentation part 2.0465125 magnetization Broyden mixing: rms(total) = 0.72318E-02 rms(broyden)= 0.72279E-02 rms(prec ) = 0.13671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7705 4.1186 2.5161 2.1437 1.1537 1.1537 0.9195 1.0794 1.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3079.54343969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67151588 PAW double counting = 5550.80301232 -5489.26499547 entropy T*S EENTRO = 0.01942435 eigenvalues EBANDS = -567.57513614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27151027 eV energy without entropy = -89.29093462 energy(sigma->0) = -89.27798506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2968743E-02 (-0.1726692E-03) number of electron 49.9999955 magnetization augmentation part 2.0447754 magnetization Broyden mixing: rms(total) = 0.48747E-02 rms(broyden)= 0.48659E-02 rms(prec ) = 0.89088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7872 4.7793 2.6401 2.2286 0.9302 1.0252 1.1446 1.1446 1.0962 1.0962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3080.87342172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70758535 PAW double counting = 5561.47035921 -5499.93591232 entropy T*S EENTRO = 0.02113304 eigenvalues EBANDS = -566.28233104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27447902 eV energy without entropy = -89.29561206 energy(sigma->0) = -89.28152336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.2139652E-02 (-0.5415322E-04) number of electron 49.9999955 magnetization augmentation part 2.0452241 magnetization Broyden mixing: rms(total) = 0.34087E-02 rms(broyden)= 0.34026E-02 rms(prec ) = 0.66603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8187 5.4768 2.7153 2.2943 1.2142 1.2142 1.3490 1.1478 1.1478 0.9265 0.7016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3080.96951315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70006148 PAW double counting = 5559.77742894 -5498.24296469 entropy T*S EENTRO = 0.02216185 eigenvalues EBANDS = -566.18190158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27661867 eV energy without entropy = -89.29878052 energy(sigma->0) = -89.28400595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1377636E-02 (-0.2995379E-04) number of electron 49.9999955 magnetization augmentation part 2.0456648 magnetization Broyden mixing: rms(total) = 0.40966E-02 rms(broyden)= 0.40914E-02 rms(prec ) = 0.68735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8155 5.7309 2.9060 2.2417 1.8176 1.1821 1.1821 0.9379 1.1001 1.1001 0.8858 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.05116232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69598551 PAW double counting = 5559.84038542 -5498.30637320 entropy T*S EENTRO = 0.02337966 eigenvalues EBANDS = -566.09831985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27799631 eV energy without entropy = -89.30137597 energy(sigma->0) = -89.28578953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.4884292E-03 (-0.2686315E-04) number of electron 49.9999955 magnetization augmentation part 2.0456755 magnetization Broyden mixing: rms(total) = 0.27035E-02 rms(broyden)= 0.26979E-02 rms(prec ) = 0.51599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7954 5.7393 2.8425 2.0768 1.7812 1.7812 1.0457 1.0457 1.1558 1.1558 1.1604 0.9508 0.8100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.07558113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69423322 PAW double counting = 5560.16865336 -5498.63483258 entropy T*S EENTRO = 0.02428571 eigenvalues EBANDS = -566.07335178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27848474 eV energy without entropy = -89.30277044 energy(sigma->0) = -89.28657997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3735257E-03 (-0.2530686E-04) number of electron 49.9999955 magnetization augmentation part 2.0451943 magnetization Broyden mixing: rms(total) = 0.20463E-02 rms(broyden)= 0.20377E-02 rms(prec ) = 0.37264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0599 5.7207 5.7207 2.8764 2.2387 2.1103 0.9964 0.9964 1.1452 1.1452 1.0707 1.0707 0.9205 0.7666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.11468600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69640583 PAW double counting = 5561.67325278 -5500.14010666 entropy T*S EENTRO = 0.02513205 eigenvalues EBANDS = -566.03696473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27885826 eV energy without entropy = -89.30399032 energy(sigma->0) = -89.28723561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2624665E-03 (-0.2241604E-04) number of electron 49.9999955 magnetization augmentation part 2.0451208 magnetization Broyden mixing: rms(total) = 0.23068E-02 rms(broyden)= 0.22975E-02 rms(prec ) = 0.31911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9113 6.1214 3.1458 2.5189 2.5189 2.4579 1.9064 1.0110 1.0110 1.1471 1.1471 1.0458 1.0458 0.9067 0.7742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.16005421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69677153 PAW double counting = 5561.93931048 -5500.40600941 entropy T*S EENTRO = 0.02565919 eigenvalues EBANDS = -565.99290678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27912073 eV energy without entropy = -89.30477992 energy(sigma->0) = -89.28767379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.9089916E-04 (-0.2130936E-04) number of electron 49.9999955 magnetization augmentation part 2.0452961 magnetization Broyden mixing: rms(total) = 0.20232E-02 rms(broyden)= 0.20179E-02 rms(prec ) = 0.31102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9048 6.6421 4.1581 2.6978 2.3448 2.3448 1.9101 1.0340 1.0340 1.1290 1.1290 1.0392 1.0392 0.8819 0.5942 0.5942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.14796866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69617146 PAW double counting = 5561.14864968 -5499.61531350 entropy T*S EENTRO = 0.02523573 eigenvalues EBANDS = -566.00391301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27902983 eV energy without entropy = -89.30426556 energy(sigma->0) = -89.28744174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 542 total energy-change (2. order) :-0.1128475E-03 (-0.4484044E-05) number of electron 49.9999955 magnetization augmentation part 2.0454265 magnetization Broyden mixing: rms(total) = 0.13241E-02 rms(broyden)= 0.13234E-02 rms(prec ) = 0.21056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9532 7.3229 5.2583 3.1912 2.5617 2.0153 1.0646 1.0646 1.3524 1.1582 1.1582 0.9188 0.9188 0.8434 0.8434 0.7900 0.7900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.15792173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69623790 PAW double counting = 5561.09283565 -5499.55942245 entropy T*S EENTRO = 0.02544944 eigenvalues EBANDS = -565.99442997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27914268 eV energy without entropy = -89.30459212 energy(sigma->0) = -89.28762582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.5788854E-04 (-0.5371009E-05) number of electron 49.9999955 magnetization augmentation part 2.0452871 magnetization Broyden mixing: rms(total) = 0.61265E-03 rms(broyden)= 0.60772E-03 rms(prec ) = 0.10030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9454 7.8583 4.9212 3.3137 2.5250 1.9301 1.7266 1.1187 1.1187 1.1924 1.1924 1.0750 1.0750 0.8923 0.9560 0.9560 0.6103 0.6103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.15251910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69588866 PAW double counting = 5561.16813983 -5499.63478957 entropy T*S EENTRO = 0.02562801 eigenvalues EBANDS = -565.99965686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27920057 eV energy without entropy = -89.30482857 energy(sigma->0) = -89.28774323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.4247266E-04 (-0.2064668E-05) number of electron 49.9999955 magnetization augmentation part 2.0452214 magnetization Broyden mixing: rms(total) = 0.74574E-03 rms(broyden)= 0.74532E-03 rms(prec ) = 0.99102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9657 8.2242 5.3500 3.0634 2.4914 2.4914 2.0716 1.5081 1.0683 1.0683 1.1425 1.1425 0.9760 0.9760 0.9225 0.8128 0.8128 0.6307 0.6307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.15786367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69604543 PAW double counting = 5561.50174095 -5499.96846627 entropy T*S EENTRO = 0.02560291 eigenvalues EBANDS = -565.99441087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27924304 eV energy without entropy = -89.30484595 energy(sigma->0) = -89.28777734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.2130903E-04 (-0.3435551E-06) number of electron 49.9999955 magnetization augmentation part 2.0452412 magnetization Broyden mixing: rms(total) = 0.64052E-03 rms(broyden)= 0.64046E-03 rms(prec ) = 0.82298E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9384 8.0055 5.4951 2.6691 2.6691 2.5376 2.5376 1.7167 1.0293 1.0293 1.1066 1.1066 0.9454 0.9454 0.9981 0.9981 0.9005 0.8469 0.6465 0.6465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.15458015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69585526 PAW double counting = 5561.49607538 -5499.96271407 entropy T*S EENTRO = 0.02558788 eigenvalues EBANDS = -565.99759712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27926435 eV energy without entropy = -89.30485223 energy(sigma->0) = -89.28779364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1225509E-04 (-0.4538704E-06) number of electron 49.9999955 magnetization augmentation part 2.0453050 magnetization Broyden mixing: rms(total) = 0.27823E-03 rms(broyden)= 0.27768E-03 rms(prec ) = 0.37105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9774 7.9091 5.4243 3.9151 2.9221 2.3888 2.3888 1.8946 1.0947 1.0947 1.1675 1.1675 1.2103 0.9968 0.9968 0.9720 0.9720 0.9255 0.8300 0.6383 0.6383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.14376947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69531595 PAW double counting = 5561.17979043 -5499.64628061 entropy T*S EENTRO = 0.02556645 eigenvalues EBANDS = -566.00800783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27927660 eV energy without entropy = -89.30484306 energy(sigma->0) = -89.28779875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1174794E-04 (-0.4946323E-06) number of electron 49.9999955 magnetization augmentation part 2.0453162 magnetization Broyden mixing: rms(total) = 0.30165E-03 rms(broyden)= 0.30139E-03 rms(prec ) = 0.40457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9347 7.9976 4.7524 4.7524 3.0188 2.3729 1.9856 1.9856 1.6578 1.0699 1.0699 1.1306 1.1306 0.9825 0.9825 0.9879 0.9879 0.9115 0.8182 0.7560 0.6389 0.6389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.14320494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69537561 PAW double counting = 5561.08957663 -5499.55605967 entropy T*S EENTRO = 0.02556179 eigenvalues EBANDS = -566.00864625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27928835 eV energy without entropy = -89.30485014 energy(sigma->0) = -89.28780895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2427962E-05 (-0.1582712E-06) number of electron 49.9999955 magnetization augmentation part 2.0453162 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.98295728 -Hartree energ DENC = -3081.14330012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69536473 PAW double counting = 5561.10907940 -5499.57553653 entropy T*S EENTRO = 0.02556284 eigenvalues EBANDS = -566.00856957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27929078 eV energy without entropy = -89.30485362 energy(sigma->0) = -89.28781172 -------------------------------------------------------------------------------------------------------- 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 -79.4749 2 -79.1081 3 -79.9938 4 -80.6872 5 -93.1685 6 -92.7844 7 -93.5584 8 -92.8451 9 -39.7197 10 -39.6927 11 -39.2271 12 -39.1671 13 -40.1131 14 -40.1066 15 -39.0565 16 -39.2627 17 -39.3266 18 -44.4852 E-fermi : -5.2936 XC(G=0): -2.5976 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0791 2.00000 2 -24.1689 2.00000 3 -23.5716 2.00000 4 -22.9717 2.00000 5 -14.3042 2.00000 6 -13.3706 2.00000 7 -12.9947 2.00000 8 -11.7535 2.00000 9 -10.6395 2.00000 10 -10.2197 2.00000 11 -9.6287 2.00000 12 -9.2714 2.00000 13 -9.1823 2.00000 14 -8.6569 2.00000 15 -8.5916 2.00000 16 -8.3193 2.00000 17 -8.1139 2.00000 18 -7.5866 2.00000 19 -7.2682 2.00000 20 -7.0625 2.00000 21 -6.7230 2.00000 22 -6.3957 2.00000 23 -6.1276 2.00000 24 -5.5512 2.06979 25 -5.4352 1.92507 26 -0.0946 -0.00000 27 -0.0861 -0.00000 28 0.2151 0.00000 29 0.6640 0.00000 30 0.9006 0.00000 31 1.1968 0.00000 32 1.2840 0.00000 33 1.4579 0.00000 34 1.5526 0.00000 35 1.6848 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.0797 2.00000 2 -24.1693 2.00000 3 -23.5722 2.00000 4 -22.9721 2.00000 5 -14.3044 2.00000 6 -13.3710 2.00000 7 -12.9950 2.00000 8 -11.7544 2.00000 9 -10.6387 2.00000 10 -10.2203 2.00000 11 -9.6292 2.00000 12 -9.2716 2.00000 13 -9.1844 2.00000 14 -8.6556 2.00000 15 -8.5923 2.00000 16 -8.3202 2.00000 17 -8.1146 2.00000 18 -7.5871 2.00000 19 -7.2690 2.00000 20 -7.0639 2.00000 21 -6.7236 2.00000 22 -6.3978 2.00000 23 -6.1288 2.00000 24 -5.5518 2.06969 25 -5.4365 1.92956 26 -0.1296 -0.00000 27 0.0790 0.00000 28 0.2924 0.00000 29 0.6537 0.00000 30 0.7642 0.00000 31 1.0219 0.00000 32 1.2009 0.00000 33 1.3691 0.00000 34 1.5458 0.00000 35 1.7428 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -25.0796 2.00000 2 -24.1694 2.00000 3 -23.5721 2.00000 4 -22.9721 2.00000 5 -14.3034 2.00000 6 -13.3711 2.00000 7 -12.9978 2.00000 8 -11.7535 2.00000 9 -10.6353 2.00000 10 -10.2158 2.00000 11 -9.6318 2.00000 12 -9.2847 2.00000 13 -9.1837 2.00000 14 -8.6551 2.00000 15 -8.5928 2.00000 16 -8.3175 2.00000 17 -8.1145 2.00000 18 -7.5862 2.00000 19 -7.2626 2.00000 20 -7.0579 2.00000 21 -6.7198 2.00000 22 -6.3954 2.00000 23 -6.1335 2.00000 24 -5.5605 2.06776 25 -5.4374 1.93240 26 -0.0538 -0.00000 27 -0.0403 -0.00000 28 0.2430 0.00000 29 0.6853 0.00000 30 0.8609 0.00000 31 1.0391 0.00000 32 1.2125 0.00000 33 1.3740 0.00000 34 1.5929 0.00000 35 1.7335 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.0797 2.00000 2 -24.1694 2.00000 3 -23.5721 2.00000 4 -22.9721 2.00000 5 -14.3044 2.00000 6 -13.3709 2.00000 7 -12.9950 2.00000 8 -11.7542 2.00000 9 -10.6395 2.00000 10 -10.2201 2.00000 11 -9.6294 2.00000 12 -9.2723 2.00000 13 -9.1830 2.00000 14 -8.6573 2.00000 15 -8.5921 2.00000 16 -8.3189 2.00000 17 -8.1147 2.00000 18 -7.5878 2.00000 19 -7.2696 2.00000 20 -7.0613 2.00000 21 -6.7240 2.00000 22 -6.3971 2.00000 23 -6.1279 2.00000 24 -5.5523 2.06960 25 -5.4360 1.92797 26 -0.1272 -0.00000 27 0.0099 -0.00000 28 0.2645 0.00000 29 0.6036 0.00000 30 0.7829 0.00000 31 1.2062 0.00000 32 1.3404 0.00000 33 1.3818 0.00000 34 1.4961 0.00000 35 1.7359 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -25.0797 2.00000 2 -24.1694 2.00000 3 -23.5720 2.00000 4 -22.9721 2.00000 5 -14.3033 2.00000 6 -13.3712 2.00000 7 -12.9978 2.00000 8 -11.7536 2.00000 9 -10.6343 2.00000 10 -10.2159 2.00000 11 -9.6317 2.00000 12 -9.2846 2.00000 13 -9.1853 2.00000 14 -8.6532 2.00000 15 -8.5931 2.00000 16 -8.3179 2.00000 17 -8.1145 2.00000 18 -7.5857 2.00000 19 -7.2623 2.00000 20 -7.0588 2.00000 21 -6.7197 2.00000 22 -6.3966 2.00000 23 -6.1343 2.00000 24 -5.5597 2.06795 25 -5.4383 1.93551 26 -0.0652 -0.00000 27 0.0965 0.00000 28 0.3064 0.00000 29 0.6274 0.00000 30 0.8756 0.00000 31 1.0091 0.00000 32 1.1369 0.00000 33 1.2966 0.00000 34 1.4412 0.00000 35 1.6549 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -25.0796 2.00000 2 -24.1694 2.00000 3 -23.5720 2.00000 4 -22.9722 2.00000 5 -14.3034 2.00000 6 -13.3710 2.00000 7 -12.9978 2.00000 8 -11.7535 2.00000 9 -10.6349 2.00000 10 -10.2157 2.00000 11 -9.6321 2.00000 12 -9.2852 2.00000 13 -9.1839 2.00000 14 -8.6549 2.00000 15 -8.5929 2.00000 16 -8.3167 2.00000 17 -8.1147 2.00000 18 -7.5865 2.00000 19 -7.2631 2.00000 20 -7.0563 2.00000 21 -6.7199 2.00000 22 -6.3961 2.00000 23 -6.1332 2.00000 24 -5.5606 2.06773 25 -5.4377 1.93338 26 -0.0941 -0.00000 27 -0.0035 -0.00000 28 0.3167 0.00000 29 0.7117 0.00000 30 0.8769 0.00000 31 1.0302 0.00000 32 1.3226 0.00000 33 1.3524 0.00000 34 1.4742 0.00000 35 1.5565 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.0797 2.00000 2 -24.1693 2.00000 3 -23.5722 2.00000 4 -22.9720 2.00000 5 -14.3044 2.00000 6 -13.3710 2.00000 7 -12.9950 2.00000 8 -11.7543 2.00000 9 -10.6384 2.00000 10 -10.2203 2.00000 11 -9.6293 2.00000 12 -9.2722 2.00000 13 -9.1845 2.00000 14 -8.6554 2.00000 15 -8.5923 2.00000 16 -8.3193 2.00000 17 -8.1149 2.00000 18 -7.5873 2.00000 19 -7.2693 2.00000 20 -7.0625 2.00000 21 -6.7239 2.00000 22 -6.3984 2.00000 23 -6.1283 2.00000 24 -5.5519 2.06966 25 -5.4368 1.93037 26 -0.1656 -0.00000 27 0.1219 0.00000 28 0.3832 0.00000 29 0.6312 0.00000 30 0.8577 0.00000 31 0.9855 0.00000 32 1.2367 0.00000 33 1.3580 0.00000 34 1.5051 0.00000 35 1.5814 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -25.0792 2.00000 2 -24.1690 2.00000 3 -23.5717 2.00000 4 -22.9717 2.00000 5 -14.3031 2.00000 6 -13.3709 2.00000 7 -12.9975 2.00000 8 -11.7533 2.00000 9 -10.6337 2.00000 10 -10.2154 2.00000 11 -9.6316 2.00000 12 -9.2847 2.00000 13 -9.1853 2.00000 14 -8.6527 2.00000 15 -8.5927 2.00000 16 -8.3166 2.00000 17 -8.1143 2.00000 18 -7.5855 2.00000 19 -7.2621 2.00000 20 -7.0568 2.00000 21 -6.7194 2.00000 22 -6.3968 2.00000 23 -6.1333 2.00000 24 -5.5594 2.06803 25 -5.4383 1.93555 26 -0.1154 -0.00000 27 0.1217 0.00000 28 0.3518 0.00000 29 0.6789 0.00000 30 0.9447 0.00000 31 1.1094 0.00000 32 1.2025 0.00000 33 1.3297 0.00000 34 1.4579 0.00000 35 1.5636 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.644 -16.715 -0.046 -0.024 0.015 0.057 0.030 -0.019 -16.715 20.508 0.058 0.030 -0.019 -0.073 -0.038 0.024 -0.046 0.058 -10.216 0.014 -0.044 12.614 -0.019 0.058 -0.024 0.030 0.014 -10.204 0.057 -0.019 12.597 -0.076 0.015 -0.019 -0.044 0.057 -10.296 0.058 -0.076 12.721 0.057 -0.073 12.614 -0.019 0.058 -15.492 0.026 -0.078 0.030 -0.038 -0.019 12.597 -0.076 0.026 -15.469 0.102 -0.019 0.024 0.058 -0.076 12.721 -0.078 0.102 -15.636 total augmentation occupancy for first ion, spin component: 1 3.007 0.571 0.159 0.083 -0.053 0.065 0.033 -0.021 0.571 0.141 0.149 0.076 -0.048 0.030 0.015 -0.009 0.159 0.149 2.282 -0.027 0.082 0.294 -0.019 0.060 0.083 0.076 -0.027 2.287 -0.112 -0.019 0.282 -0.077 -0.053 -0.048 0.082 -0.112 2.447 0.060 -0.078 0.404 0.065 0.030 0.294 -0.019 0.060 0.043 -0.006 0.017 0.033 0.015 -0.019 0.282 -0.078 -0.006 0.040 -0.022 -0.021 -0.009 0.060 -0.077 0.404 0.017 -0.022 0.075 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 107.14229 1352.44718 -344.60860 -94.29347 -111.53602 -652.08026 Hartree 858.31810 1706.90916 515.92916 -53.32778 -76.01115 -457.61617 E(xc) -204.28808 -203.24573 -204.59373 -0.02180 -0.19328 -0.60429 Local -1553.43049 -3598.63553 -768.33925 141.16148 182.57521 1093.49592 n-local 13.94279 15.95435 14.64367 -2.61876 1.08895 2.73184 augment 8.09115 5.63024 8.35132 0.79542 0.11444 0.34796 Kinetic 760.82457 708.93090 768.97523 9.12503 3.88365 12.52532 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.8666213 -4.4763888 -2.1091449 0.8201239 -0.0782044 -1.1996811 in kB -2.9906583 -7.1719686 -3.3792242 1.3139838 -0.1252973 -1.9221019 external PRESSURE = -4.5139504 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 ----------------------------------------------------------------------------------------------- -.545E+02 0.198E+03 0.726E+02 0.606E+02 -.216E+03 -.823E+02 -.601E+01 0.188E+02 0.961E+01 -.805E-03 -.157E-02 -.220E-03 -.104E+03 -.438E+02 0.105E+03 0.984E+02 0.459E+02 -.108E+03 0.554E+01 -.192E+01 0.283E+01 -.391E-03 0.267E-02 -.150E-03 0.662E+02 0.704E+02 -.185E+03 -.595E+02 -.782E+02 0.201E+03 -.674E+01 0.791E+01 -.162E+02 -.426E-03 0.842E-03 0.200E-05 0.110E+03 -.103E+03 0.459E+02 -.997E+02 0.816E+02 -.656E+02 -.108E+02 0.211E+02 0.198E+02 0.295E-03 0.284E-02 -.393E-03 0.117E+03 0.148E+03 -.108E+02 -.118E+03 -.151E+03 0.999E+01 0.139E+01 0.253E+01 0.911E+00 0.663E-03 -.588E-03 -.793E-03 -.172E+03 0.642E+02 0.493E+02 0.176E+03 -.650E+02 -.496E+02 -.388E+01 0.649E+00 0.320E+00 -.831E-03 -.219E-02 0.282E-03 0.955E+02 -.796E+02 -.146E+03 -.977E+02 0.808E+02 0.149E+03 0.219E+01 -.116E+01 -.337E+01 -.127E-03 0.134E-02 -.259E-03 -.517E+02 -.146E+03 0.594E+02 0.590E+02 0.153E+03 -.627E+02 -.721E+01 -.722E+01 0.320E+01 -.132E-02 0.390E-02 -.209E-03 0.977E+01 0.419E+02 -.289E+02 -.978E+01 -.444E+02 0.308E+02 0.491E-02 0.254E+01 -.193E+01 0.433E-04 -.150E-03 -.346E-04 0.448E+02 0.171E+02 0.276E+02 -.472E+02 -.171E+02 -.295E+02 0.246E+01 0.736E-02 0.196E+01 0.477E-04 -.396E-04 -.663E-04 -.308E+02 0.204E+02 0.416E+02 0.320E+02 -.214E+02 -.443E+02 -.123E+01 0.121E+01 0.264E+01 -.142E-04 -.189E-03 -.211E-03 -.463E+02 0.852E+01 -.268E+02 0.483E+02 -.858E+01 0.290E+02 -.215E+01 0.990E-01 -.223E+01 0.996E-04 -.375E-04 0.178E-03 0.506E+02 -.115E+02 -.182E+02 -.541E+02 0.119E+02 0.186E+02 0.323E+01 -.374E+00 -.264E+00 0.122E-03 0.167E-03 -.343E-04 -.122E+02 -.245E+02 -.480E+02 0.140E+02 0.258E+02 0.506E+02 -.173E+01 -.138E+01 -.240E+01 -.477E-04 0.153E-03 -.413E-04 0.733E+01 -.445E+02 0.113E+02 -.851E+01 0.466E+02 -.113E+02 0.124E+01 -.215E+01 -.119E+00 0.973E-04 -.233E-03 -.572E-04 -.885E+01 -.207E+02 0.467E+02 0.933E+01 0.212E+02 -.498E+02 -.190E+00 -.457E+00 0.299E+01 -.152E-03 0.362E-03 0.252E-03 -.384E+02 -.288E+02 -.203E+02 0.408E+02 0.299E+02 0.223E+02 -.219E+01 -.959E+00 -.203E+01 -.280E-03 0.298E-03 -.210E-03 0.418E+02 -.982E+02 0.789E+01 -.438E+02 0.106E+03 -.871E+01 0.187E+01 -.767E+01 0.898E+00 0.420E-03 0.682E-04 -.236E-03 ----------------------------------------------------------------------------------------------- 0.242E+02 -.315E+02 -.167E+02 0.213E-13 0.853E-13 0.711E-14 -.242E+02 0.315E+02 0.167E+02 -.260E-02 0.765E-02 -.220E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70958 2.27442 4.88031 0.049326 0.087639 -0.075415 5.35497 4.84569 4.33605 -0.232820 0.160583 -0.113939 3.21763 3.58297 6.67687 -0.037300 0.072442 -0.003673 3.23630 5.95347 5.34932 -0.108979 -0.080177 0.121608 3.30871 2.24077 5.71056 -0.052369 -0.001448 0.062585 5.92811 3.33192 4.49035 0.156139 -0.110692 0.038719 2.82892 5.15439 6.78734 -0.010164 0.038889 -0.059217 5.10808 6.51526 4.29282 0.061867 -0.211708 -0.091280 3.29711 1.05495 6.60755 -0.009270 0.011692 -0.020471 2.13797 2.24135 4.78282 0.078734 -0.011684 0.016771 6.50694 2.78027 3.23187 -0.064917 0.203217 -0.036565 6.95936 3.28718 5.57341 -0.108364 0.040966 -0.013868 1.36978 5.33444 6.91683 -0.218586 0.019173 0.150349 3.60588 5.78417 7.87796 0.016873 -0.034322 0.148073 4.16180 7.74287 4.46714 0.058047 -0.137767 -0.106820 5.23223 6.73201 2.81911 0.287503 -0.013504 -0.071334 6.15065 6.96733 5.24097 0.269716 0.145012 -0.014628 2.98684 6.90174 5.26933 -0.135434 -0.178310 0.069105 ----------------------------------------------------------------------------------- total drift: -0.002989 0.027811 0.006330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.2792907778 eV energy without entropy= -89.3048536162 energy(sigma->0) = -89.28781172 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.971 0.005 4.214 2 1.231 2.978 0.004 4.213 3 1.235 2.978 0.005 4.218 4 1.251 2.944 0.010 4.204 5 0.673 0.957 0.306 1.936 6 0.667 0.950 0.309 1.926 7 0.678 0.962 0.292 1.933 8 0.666 0.905 0.215 1.786 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.153 0.001 0.000 0.153 18 0.147 0.006 0.000 0.153 -------------------------------------------------- tot 9.15 15.66 1.15 25.96 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 163.490 User time (sec): 162.498 System time (sec): 0.992 Elapsed time (sec): 163.706 Maximum memory used (kb): 891268. Average memory used (kb): N/A Minor page faults: 197969 Major page faults: 0 Voluntary context switches: 4349