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 2024.09.19 23:03:53 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 = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 N 08Apr2002 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 F 08Apr2002 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.300 0.756 0.544- 6 1.59 5 1.59 4 1.59 3 1.75 2 0.286 0.422 0.542- 7 1.58 10 1.58 8 1.60 3 1.82 3 0.352 0.591 0.528- 9 1.45 1 1.75 2 1.82 4 0.313 0.837 0.408- 1 1.59 5 0.384 0.834 0.654- 1 1.59 6 0.148 0.749 0.589- 1 1.59 7 0.145 0.445 0.609- 2 1.58 8 0.363 0.319 0.636- 2 1.60 9 0.489 0.597 0.479- 3 1.45 10 0.269 0.350 0.402- 2 1.58 11 0.531 0.337 0.387- 12 1.42 12 0.646 0.337 0.471- 11 1.42 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) 0.299861810 0.756447790 0.544139120 0.285594890 0.421901860 0.541714280 0.352075180 0.590738900 0.527764830 0.312789430 0.837268030 0.408053940 0.384255320 0.834048190 0.653924460 0.147970720 0.748527470 0.588734460 0.144730930 0.445074670 0.609037880 0.362922980 0.318974500 0.636488440 0.488869740 0.596548050 0.478675660 0.268762990 0.349802150 0.401598710 0.530776540 0.336639870 0.386526400 0.645793210 0.336780290 0.470612550 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 ---------------------------------------------------------------------------------------- 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= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 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 = 2 1 9 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 = 627.1 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 = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 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 7 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) 0.29986181 0.75644779 0.54413912 0.28559489 0.42190186 0.54171428 0.35207518 0.59073890 0.52776483 0.31278943 0.83726803 0.40805394 0.38425532 0.83404819 0.65392446 0.14797072 0.74852747 0.58873446 0.14473093 0.44507467 0.60903788 0.36292298 0.31897450 0.63648844 0.48886974 0.59654805 0.47867566 0.26876299 0.34980215 0.40159871 0.53077654 0.33663987 0.38652640 0.64579321 0.33678029 0.47061255 position of ions in cartesian coordinates (Angst): 2.99861810 7.56447790 5.44139120 2.85594890 4.21901860 5.41714280 3.52075180 5.90738900 5.27764830 3.12789430 8.37268030 4.08053940 3.84255320 8.34048190 6.53924460 1.47970720 7.48527470 5.88734460 1.44730930 4.45074670 6.09037880 3.62922980 3.18974500 6.36488440 4.88869740 5.96548050 4.78675660 2.68762990 3.49802150 4.01598710 5.30776540 3.36639870 3.86526400 6.45793210 3.36780290 4.70612550 -------------------------------------------------------------------------------------------------------- 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 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. 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 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2293 Maximum index for augmentation-charges 4059 (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 : 896 total energy-change (2. order) : 0.7996122E+03 (-0.2575773E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -6998.78071328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08714813 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00154961 eigenvalues EBANDS = -441.20951998 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 799.61218485 eV energy without entropy = 799.61063524 energy(sigma->0) = 799.61166832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1123 total energy-change (2. order) :-0.6922691E+03 (-0.6757655E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -6998.78071328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08714813 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00146218 eigenvalues EBANDS = -1133.47850208 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.34311532 eV energy without entropy = 107.34165314 energy(sigma->0) = 107.34262792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1668289E+03 (-0.1662028E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -6998.78071328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08714813 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144977 eigenvalues EBANDS = -1300.30740326 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48579826 eV energy without entropy = -59.48724803 energy(sigma->0) = -59.48628152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5298510E+01 (-0.5283359E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -6998.78071328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08714813 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162401 eigenvalues EBANDS = -1305.61608791 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.78430868 eV energy without entropy = -64.79593269 energy(sigma->0) = -64.78818335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.6065278E-01 (-0.6054077E-01) number of electron 76.0000029 magnetization augmentation part 11.8847631 magnetization Broyden mixing: rms(total) = 0.20228E+01 rms(broyden)= 0.20134E+01 rms(prec ) = 0.23117E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -6998.78071328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08714813 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162148 eigenvalues EBANDS = -1305.67673816 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.84496146 eV energy without entropy = -64.85658294 energy(sigma->0) = -64.84883529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.5039845E+01 (-0.1771393E+01) number of electron 76.0000025 magnetization augmentation part 11.1908975 magnetization Broyden mixing: rms(total) = 0.10832E+01 rms(broyden)= 0.10824E+01 rms(prec ) = 0.11430E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 1.3328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7086.25886478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97912938 PAW double counting = 6467.06786039 -6481.17714942 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1216.86004438 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.80511696 eV energy without entropy = -59.81671331 energy(sigma->0) = -59.80898241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 881 total energy-change (2. order) : 0.2621993E+00 (-0.9289001E-01) number of electron 76.0000025 magnetization augmentation part 11.1434877 magnetization Broyden mixing: rms(total) = 0.41193E+00 rms(broyden)= 0.41187E+00 rms(prec ) = 0.44639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 1.0673 1.7074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7099.71951797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97106247 PAW double counting = 7890.68041242 -7903.73766449 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1205.18116201 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54291767 eV energy without entropy = -59.55451409 energy(sigma->0) = -59.54678314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1105475E-01 (-0.1318283E-01) number of electron 76.0000025 magnetization augmentation part 11.1458227 magnetization Broyden mixing: rms(total) = 0.13274E+00 rms(broyden)= 0.13273E+00 rms(prec ) = 0.14880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 2.3505 1.1162 1.1162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7105.94412516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40976301 PAW double counting = 8621.22874100 -8633.62967180 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1200.04052184 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53186291 eV energy without entropy = -59.54345929 energy(sigma->0) = -59.53572837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 953 total energy-change (2. order) :-0.9883331E-02 (-0.1921780E-02) number of electron 76.0000025 magnetization augmentation part 11.1452723 magnetization Broyden mixing: rms(total) = 0.33845E-01 rms(broyden)= 0.33790E-01 rms(prec ) = 0.40060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 2.4109 1.4108 1.0210 0.8636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7110.31506135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69379416 PAW double counting = 8914.25285094 -8926.36335955 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1196.25392232 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54174625 eV energy without entropy = -59.55334263 energy(sigma->0) = -59.54561171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1543777E-02 (-0.3468132E-03) number of electron 76.0000025 magnetization augmentation part 11.1431341 magnetization Broyden mixing: rms(total) = 0.19005E-01 rms(broyden)= 0.19003E-01 rms(prec ) = 0.23297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 2.4500 1.8289 1.0029 1.0029 0.9771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7111.29815672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73581115 PAW double counting = 8897.49172406 -8909.58634227 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1195.33027812 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54329002 eV energy without entropy = -59.55488641 energy(sigma->0) = -59.54715548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 786 total energy-change (2. order) :-0.1678831E-02 (-0.1111956E-03) number of electron 76.0000025 magnetization augmentation part 11.1436037 magnetization Broyden mixing: rms(total) = 0.64035E-02 rms(broyden)= 0.63964E-02 rms(prec ) = 0.10586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.4085 2.2616 1.1492 0.9914 1.0073 1.0073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7111.89160985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74830402 PAW double counting = 8867.86889551 -8879.95364783 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1194.76086259 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54496885 eV energy without entropy = -59.55656524 energy(sigma->0) = -59.54883432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1285163E-02 (-0.2292462E-04) number of electron 76.0000025 magnetization augmentation part 11.1434717 magnetization Broyden mixing: rms(total) = 0.24002E-02 rms(broyden)= 0.23975E-02 rms(prec ) = 0.60676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5469 2.8073 2.4120 1.5261 1.1434 0.9793 0.9802 0.9802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7112.36289376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75924945 PAW double counting = 8853.33996414 -8865.42633100 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1194.30019474 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54625402 eV energy without entropy = -59.55785040 energy(sigma->0) = -59.55011948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1156461E-02 (-0.1201901E-04) number of electron 76.0000025 magnetization augmentation part 11.1432301 magnetization Broyden mixing: rms(total) = 0.22243E-02 rms(broyden)= 0.22237E-02 rms(prec ) = 0.40397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 2.8019 2.4114 1.9725 1.0407 1.0653 1.0653 0.9815 0.9815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7112.79091591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76743656 PAW double counting = 8848.14239993 -8860.22908985 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1193.88119309 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54741048 eV energy without entropy = -59.55900687 energy(sigma->0) = -59.55127594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.7661962E-03 (-0.7335052E-05) number of electron 76.0000025 magnetization augmentation part 11.1431365 magnetization Broyden mixing: rms(total) = 0.91985E-03 rms(broyden)= 0.91883E-03 rms(prec ) = 0.22293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6020 3.1824 2.5625 2.3286 1.3717 0.9746 0.9746 1.0959 1.0628 0.8647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7113.02166074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76912813 PAW double counting = 8852.76154976 -8864.84773531 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1193.65341041 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54817667 eV energy without entropy = -59.55977306 energy(sigma->0) = -59.55204214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 743 total energy-change (2. order) :-0.3961950E-03 (-0.4575530E-05) number of electron 76.0000025 magnetization augmentation part 11.1432225 magnetization Broyden mixing: rms(total) = 0.72948E-03 rms(broyden)= 0.72880E-03 rms(prec ) = 0.12633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6838 4.1892 2.6546 2.3524 1.7197 0.9692 0.9692 1.0446 1.0446 0.9949 0.8990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7113.19864265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76949565 PAW double counting = 8854.66370298 -8866.74877039 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1193.47831035 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54857287 eV energy without entropy = -59.56016926 energy(sigma->0) = -59.55243833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1114259E-03 (-0.8199323E-06) number of electron 76.0000025 magnetization augmentation part 11.1432388 magnetization Broyden mixing: rms(total) = 0.43917E-03 rms(broyden)= 0.43888E-03 rms(prec ) = 0.80477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7355 4.7383 2.8482 2.4293 1.8380 0.9722 0.9722 1.2551 1.2551 1.0741 0.9571 0.7509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7113.25697464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76954955 PAW double counting = 8854.38736665 -8866.47249379 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1193.42008395 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54868429 eV energy without entropy = -59.56028069 energy(sigma->0) = -59.55254976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.1183431E-03 (-0.7698939E-06) number of electron 76.0000025 magnetization augmentation part 11.1432040 magnetization Broyden mixing: rms(total) = 0.23842E-03 rms(broyden)= 0.23824E-03 rms(prec ) = 0.43448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8190 5.8571 2.7850 2.3240 2.3240 1.6024 0.9711 0.9711 1.1103 1.0563 1.0563 0.9828 0.7877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7113.28659247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76972015 PAW double counting = 8854.28838731 -8866.37404713 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1193.39022239 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54880264 eV energy without entropy = -59.56039903 energy(sigma->0) = -59.55266810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.5030028E-04 (-0.2770718E-06) number of electron 76.0000025 magnetization augmentation part 11.1432013 magnetization Broyden mixing: rms(total) = 0.12725E-03 rms(broyden)= 0.12716E-03 rms(prec ) = 0.25546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9434 6.9455 3.2350 2.7115 2.4589 1.7042 1.2476 1.2476 0.9685 0.9685 1.0786 0.9381 0.9381 0.8223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7113.29420758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76971835 PAW double counting = 8853.75101460 -8865.83676730 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1193.38256289 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54885294 eV energy without entropy = -59.56044933 energy(sigma->0) = -59.55271840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 567 total energy-change (2. order) :-0.3734991E-04 (-0.2466489E-06) number of electron 76.0000025 magnetization augmentation part 11.1432123 magnetization Broyden mixing: rms(total) = 0.10633E-03 rms(broyden)= 0.10625E-03 rms(prec ) = 0.14405E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8955 7.0911 3.4228 2.5786 2.3661 1.8381 1.2459 1.2459 0.9740 0.9740 1.0773 1.0773 0.9787 0.8333 0.8333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7113.29364957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76947381 PAW double counting = 8853.62823058 -8865.71385426 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1193.38304274 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54889029 eV energy without entropy = -59.56048668 energy(sigma->0) = -59.55275575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6179138E-05 (-0.5044917E-07) number of electron 76.0000025 magnetization augmentation part 11.1432123 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1491.69985171 -Hartree energ DENC = -7113.29436576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76949325 PAW double counting = 8853.81176641 -8865.89738207 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1193.38236018 atomic energy EATOM = 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157.73746 151.06210 -0.18004 0.11061 -4.19436 Kinetic 1575.00828 1654.41594 1633.24684 -1.47646 0.78482 -12.72106 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1687894 -16.8579624 -11.8168830 -1.2873539 0.9351493 0.1540749 in kB -16.2922038 -27.0094451 -18.9327420 -2.0625692 1.4982750 0.2468554 external PRESSURE = -20.7447970 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 ----------------------------------------------------------------------------------------------- 0.141E+02 -.417E+02 -.815E+01 -.148E+02 0.404E+02 0.846E+01 0.726E+00 0.770E+00 -.275E+00 0.174E-03 -.329E-04 -.411E-04 0.268E+02 0.125E+01 -.192E+02 -.295E+02 -.201E+01 0.201E+02 0.335E+01 0.189E+01 -.606E+00 0.171E-04 0.118E-03 -.904E-04 0.693E+02 -.132E+02 -.458E+02 -.823E+02 0.117E+02 0.521E+02 0.126E+02 0.266E+00 -.616E+01 -.109E-03 0.352E-04 -.400E-04 0.133E+02 -.218E+03 0.326E+03 -.928E+01 0.243E+03 -.368E+03 -.401E+01 -.254E+02 0.427E+02 0.872E-04 -.431E-04 0.187E-03 -.170E+03 -.208E+03 -.294E+03 0.196E+03 0.233E+03 0.329E+03 -.264E+02 -.243E+02 -.346E+02 0.137E-05 -.101E-03 -.486E-03 0.369E+03 -.106E+03 -.118E+03 -.417E+03 0.104E+03 0.132E+03 0.478E+02 0.229E+01 -.141E+02 0.296E-03 -.521E-03 -.202E-03 0.362E+03 0.488E+02 -.186E+03 -.407E+03 -.420E+02 0.207E+03 0.447E+02 -.668E+01 -.219E+02 0.339E-04 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0.043142 2.85595 4.21902 5.41714 0.638091 1.131154 0.278021 3.52075 5.90739 5.27765 -0.379480 -1.233184 0.106115 3.12789 8.37268 4.08054 0.033925 -0.122862 0.119079 3.84255 8.34048 6.53924 -0.019352 -0.068295 -0.113675 1.47971 7.48527 5.88734 -0.014476 0.054472 -0.005404 1.44731 4.45075 6.09038 -0.310103 0.161918 -0.041207 3.62923 3.18975 6.36488 0.115457 0.598359 -0.345439 4.88870 5.96548 4.78676 -0.234926 -0.098422 0.091765 2.68763 3.49802 4.01599 -0.019102 0.166503 -0.089103 5.30777 3.36640 3.86526 0.118153 -0.084200 -0.010867 6.45793 3.36780 4.70613 0.051167 -0.002207 -0.032427 ----------------------------------------------------------------------------------- total drift: 0.011943 0.045802 -0.005244 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5488964674 eV energy without entropy= -59.5604928592 energy(sigma->0) = -59.55276193 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.622 0.945 0.501 2.068 2 0.617 0.919 0.480 2.015 3 0.976 2.053 0.018 3.047 4 1.475 3.746 0.006 5.228 5 1.475 3.747 0.006 5.228 6 1.475 3.749 0.006 5.230 7 1.475 3.751 0.006 5.233 8 1.476 3.741 0.006 5.223 9 1.491 3.638 0.010 5.139 10 1.476 3.747 0.006 5.229 11 1.510 3.540 0.010 5.060 12 1.510 3.536 0.010 5.056 -------------------------------------------------- tot 15.58 37.11 1.07 53.76 total amount of memory used by VASP MPI-rank0 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 165.863 User time (sec): 165.079 System time (sec): 0.784 Elapsed time (sec): 166.290 Maximum memory used (kb): 912504. Average memory used (kb): N/A Minor page faults: 151154 Major page faults: 0 Voluntary context switches: 2884