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 23:59:27 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 0.751 0.544- 5 1.58 6 1.58 4 1.58 3 1.74 2 0.288 0.427 0.541- 7 1.59 10 1.60 8 1.61 3 1.71 3 0.351 0.585 0.529- 9 1.46 2 1.71 1 1.74 4 0.314 0.833 0.410- 1 1.58 5 0.384 0.831 0.651- 1 1.58 6 0.148 0.747 0.588- 1 1.58 7 0.145 0.449 0.608- 2 1.59 8 0.367 0.322 0.634- 2 1.61 9 0.488 0.597 0.480- 3 1.46 10 0.269 0.353 0.401- 2 1.60 11 0.528 0.343 0.387- 12 1.42 12 0.641 0.336 0.473- 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) 0.300408870 0.750511850 0.544454290 0.287690510 0.426942470 0.541368750 0.351253430 0.585045290 0.529405630 0.314266720 0.832820490 0.409924040 0.384316370 0.831293040 0.651413160 0.148248970 0.747432400 0.587991230 0.144645780 0.448635470 0.608051730 0.367322420 0.321849520 0.633700410 0.488132660 0.596720230 0.479612640 0.268896870 0.352883150 0.401293810 0.528112530 0.342843670 0.386795640 0.641108580 0.335774220 0.473259420 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) 0.30040887 0.75051185 0.54445429 0.28769051 0.42694247 0.54136875 0.35125343 0.58504529 0.52940563 0.31426672 0.83282049 0.40992404 0.38431637 0.83129304 0.65141316 0.14824897 0.74743240 0.58799123 0.14464578 0.44863547 0.60805173 0.36732242 0.32184952 0.63370041 0.48813266 0.59672023 0.47961264 0.26889687 0.35288315 0.40129381 0.52811253 0.34284367 0.38679564 0.64110858 0.33577422 0.47325942 position of ions in cartesian coordinates (Angst): 3.00408870 7.50511850 5.44454290 2.87690510 4.26942470 5.41368750 3.51253430 5.85045290 5.29405630 3.14266720 8.32820490 4.09924040 3.84316370 8.31293040 6.51413160 1.48248970 7.47432400 5.87991230 1.44645780 4.48635470 6.08051730 3.67322420 3.21849520 6.33700410 4.88132660 5.96720230 4.79612640 2.68896870 3.52883150 4.01293810 5.28112530 3.42843670 3.86795640 6.41108580 3.35774220 4.73259420 -------------------------------------------------------------------------------------------------------- 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 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. 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 2294 Maximum index for augmentation-charges 4060 (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) : 0.8026647E+03 (-0.2576432E+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 = 1580.73311553 -Hartree energ DENC = -7085.18211194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29581421 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00509735 eigenvalues EBANDS = -440.99090075 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 802.66468835 eV energy without entropy = 802.66978570 energy(sigma->0) = 802.66638746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6951532E+03 (-0.6782266E+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 = 1580.73311553 -Hartree energ DENC = -7085.18211194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29581421 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00491175 eigenvalues EBANDS = -1136.15415420 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.51144399 eV energy without entropy = 107.50653224 energy(sigma->0) = 107.50980674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 830 total energy-change (2. order) :-0.1675268E+03 (-0.1670549E+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 = 1580.73311553 -Hartree energ DENC = -7085.18211194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29581421 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01135489 eigenvalues EBANDS = -1303.68734940 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.01530806 eV energy without entropy = -60.02666295 energy(sigma->0) = -60.01909303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.4914986E+01 (-0.4899455E+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 = 1580.73311553 -Hartree energ DENC = -7085.18211194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29581421 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.03887962 eigenvalues EBANDS = -1308.62986026 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.93029419 eV energy without entropy = -64.96917382 energy(sigma->0) = -64.94325407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.5884496E-01 (-0.5869484E-01) number of electron 76.0000003 magnetization augmentation part 11.8913421 magnetization Broyden mixing: rms(total) = 0.20444E+01 rms(broyden)= 0.20350E+01 rms(prec ) = 0.23286E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7085.18211194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29581421 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.03890632 eigenvalues EBANDS = -1308.68873192 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.98913916 eV energy without entropy = -65.02804548 energy(sigma->0) = -65.00210793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5060345E+01 (-0.1757335E+01) number of electron 76.0000004 magnetization augmentation part 11.1873457 magnetization Broyden mixing: rms(total) = 0.10856E+01 rms(broyden)= 0.10849E+01 rms(prec ) = 0.11503E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 1.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7172.91266581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.23699049 PAW double counting = 6500.34287067 -6514.48823895 entropy T*S EENTRO = 0.01159623 eigenvalues EBANDS = -1219.58496627 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.92879432 eV energy without entropy = -59.94039055 energy(sigma->0) = -59.93265973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.3101456E+00 (-0.1179567E+00) number of electron 76.0000004 magnetization augmentation part 11.1459449 magnetization Broyden mixing: rms(total) = 0.42048E+00 rms(broyden)= 0.42041E+00 rms(prec ) = 0.45478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 1.0666 1.7696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7186.09585932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21905089 PAW double counting = 7961.42801663 -7974.47519160 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1208.17188094 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61864868 eV energy without entropy = -59.63024502 energy(sigma->0) = -59.62251413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.9464017E-02 (-0.1939756E-01) number of electron 76.0000004 magnetization augmentation part 11.1468278 magnetization Broyden mixing: rms(total) = 0.13338E+00 rms(broyden)= 0.13335E+00 rms(prec ) = 0.15039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 2.3091 1.1385 1.1385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7192.64750461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68325427 PAW double counting = 8776.39061366 -8788.78575980 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1202.72700383 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60918466 eV energy without entropy = -59.62078100 energy(sigma->0) = -59.61305011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.6213611E-02 (-0.3111528E-02) number of electron 76.0000004 magnetization augmentation part 11.1478876 magnetization Broyden mixing: rms(total) = 0.38739E-01 rms(broyden)= 0.38649E-01 rms(prec ) = 0.46421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 2.3915 1.4545 1.0171 0.8150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7196.67257064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93828674 PAW double counting = 9039.45195191 -9051.60080607 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1199.20947589 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61539827 eV energy without entropy = -59.62699463 energy(sigma->0) = -59.61926372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1467157E-02 (-0.6838798E-03) number of electron 76.0000004 magnetization augmentation part 11.1456371 magnetization Broyden mixing: rms(total) = 0.22179E-01 rms(broyden)= 0.22177E-01 rms(prec ) = 0.27558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 2.3951 1.6853 1.0038 0.9681 0.9681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7197.71540652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98589834 PAW double counting = 9032.92203248 -9045.05204959 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1198.23455580 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61686543 eV energy without entropy = -59.62846179 energy(sigma->0) = -59.62073088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.1386879E-02 (-0.2321157E-03) number of electron 76.0000004 magnetization augmentation part 11.1455078 magnetization Broyden mixing: rms(total) = 0.90491E-02 rms(broyden)= 0.90342E-02 rms(prec ) = 0.13622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 2.3271 2.3271 1.2093 1.0255 0.9935 0.9935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7198.30751104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00107908 PAW double counting = 9008.46801846 -9020.59030866 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.66674580 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61825231 eV energy without entropy = -59.62984866 energy(sigma->0) = -59.62211776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1561735E-02 (-0.4484652E-04) number of electron 76.0000004 magnetization augmentation part 11.1453298 magnetization Broyden mixing: rms(total) = 0.31020E-02 rms(broyden)= 0.30965E-02 rms(prec ) = 0.70517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 2.6576 2.4730 1.3663 1.1379 0.9925 0.9551 0.9551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7198.88901340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01539966 PAW double counting = 8990.70979498 -9002.82964913 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.10356183 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61981404 eV energy without entropy = -59.63141040 energy(sigma->0) = -59.62367949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1022554E-02 (-0.1378074E-04) number of electron 76.0000004 magnetization augmentation part 11.1451021 magnetization Broyden mixing: rms(total) = 0.21346E-02 rms(broyden)= 0.21332E-02 rms(prec ) = 0.48089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 2.7183 2.2334 1.8061 1.2282 1.0057 1.0057 0.9447 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7199.24749813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02267061 PAW double counting = 8986.13791593 -8998.25630740 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.75483328 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62083659 eV energy without entropy = -59.63243296 energy(sigma->0) = -59.62470205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.7820360E-03 (-0.6086499E-05) number of electron 76.0000004 magnetization augmentation part 11.1450525 magnetization Broyden mixing: rms(total) = 0.11198E-02 rms(broyden)= 0.11188E-02 rms(prec ) = 0.31615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5294 3.0196 2.4036 2.0791 1.2102 1.1085 1.1085 0.9591 0.9379 0.9379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7199.47620557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02525118 PAW double counting = 8989.46941856 -9001.58661963 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.53067884 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62161863 eV energy without entropy = -59.63321499 energy(sigma->0) = -59.62548408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.6841402E-03 (-0.7542542E-05) number of electron 76.0000004 magnetization augmentation part 11.1450912 magnetization Broyden mixing: rms(total) = 0.84555E-03 rms(broyden)= 0.84447E-03 rms(prec ) = 0.17360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6031 3.7042 2.5899 2.1487 1.5978 0.9350 0.9350 1.2189 1.0754 0.9818 0.8436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7199.73730681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02664657 PAW double counting = 8989.00383090 -9001.12069500 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.27199411 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62230277 eV energy without entropy = -59.63389913 energy(sigma->0) = -59.62616823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 735 total energy-change (2. order) :-0.2248470E-03 (-0.2499797E-05) number of electron 76.0000004 magnetization augmentation part 11.1450738 magnetization Broyden mixing: rms(total) = 0.47845E-03 rms(broyden)= 0.47742E-03 rms(prec ) = 0.99994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7064 4.8476 2.8135 2.4270 1.7719 0.9352 0.9352 1.1403 1.1403 1.0249 0.9851 0.7497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7199.85228704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02693683 PAW double counting = 8989.84933569 -9001.96626755 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.15746123 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62252762 eV energy without entropy = -59.63412398 energy(sigma->0) = -59.62639307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.1275459E-03 (-0.6710239E-06) number of electron 76.0000004 magnetization augmentation part 11.1450653 magnetization Broyden mixing: rms(total) = 0.40795E-03 rms(broyden)= 0.40787E-03 rms(prec ) = 0.65266E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7706 5.6462 2.6573 2.2836 2.2836 1.3782 0.9342 0.9342 1.2655 1.0277 1.0277 1.0318 0.7773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7199.89817326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02696422 PAW double counting = 8991.30415006 -9003.42108356 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.11172830 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62265516 eV energy without entropy = -59.63425153 energy(sigma->0) = -59.62652062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.9021830E-04 (-0.4963317E-06) number of electron 76.0000004 magnetization augmentation part 11.1450546 magnetization Broyden mixing: rms(total) = 0.15998E-03 rms(broyden)= 0.15986E-03 rms(prec ) = 0.32648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9037 6.7880 3.2728 2.6316 2.3909 1.7021 0.9345 0.9345 1.1232 1.1232 1.1181 0.9663 0.9663 0.7970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7199.91827812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02705384 PAW double counting = 8990.24426893 -9002.36156629 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.09143941 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62274538 eV energy without entropy = -59.63434175 energy(sigma->0) = -59.62661084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) :-0.4885214E-04 (-0.3300084E-06) number of electron 76.0000004 magnetization augmentation part 11.1450596 magnetization Broyden mixing: rms(total) = 0.10525E-03 rms(broyden)= 0.10515E-03 rms(prec ) = 0.16481E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9160 7.0594 3.4941 2.5155 2.1836 2.1836 0.9349 0.9349 1.2991 1.1636 1.1636 1.1989 0.9859 0.8914 0.8158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7199.92256165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02686810 PAW double counting = 8990.25209876 -9002.36936147 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.08705365 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62279423 eV energy without entropy = -59.63439060 energy(sigma->0) = -59.62665969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.1783348E-04 (-0.1105449E-06) number of electron 76.0000004 magnetization augmentation part 11.1450555 magnetization Broyden mixing: rms(total) = 0.65676E-04 rms(broyden)= 0.65605E-04 rms(prec ) = 0.97383E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9531 7.6123 3.9310 2.7210 2.4294 2.0229 1.4784 0.9340 0.9340 1.1467 1.1467 1.2242 1.0758 0.9104 0.9104 0.8202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7199.92459234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02686469 PAW double counting = 8990.43467008 -9002.55181760 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.08515257 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62281207 eV energy without entropy = -59.63440843 energy(sigma->0) = -59.62667752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.6124399E-05 (-0.4956480E-07) number of electron 76.0000004 magnetization augmentation part 11.1450555 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1580.73311553 -Hartree energ DENC = -7199.92537683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02686061 PAW double counting = 8990.30237915 -9002.41951768 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.08437912 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62281819 eV energy without entropy = -59.63441456 energy(sigma->0) = -59.62668365 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.7691 2 -95.8181 3 -75.3944 4 -85.6880 5 -85.6850 6 -85.7894 7 -85.7401 8 -85.5366 9 -86.3280 10 -85.6619 11 -87.3582 12 -87.2380 E-fermi : -6.7196 XC(G=0): -2.2132 alpha+bet : -1.1474 k-point 1 : 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973.64902 1920.21188 -1313.13267 -287.37662 163.22302 -353.23839 Hartree 2670.34397 3793.10567 736.47572 -246.49603 145.75626 -327.27985 E(xc) -407.34935 -408.22725 -408.09019 -0.04432 -0.00315 -0.06484 Local -4687.17499 -6842.26289 -523.45871 533.24499 -311.37228 695.41253 n-local -300.69875 -307.90110 -310.08845 0.78364 -0.48782 2.48895 augment 143.54281 157.43756 151.04512 0.13599 0.55138 -4.22383 Kinetic 1577.23474 1654.43076 1635.67753 -0.15416 3.00104 -12.80954 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3739116 -13.1267271 -11.4930212 0.0934768 0.6684517 0.2850276 in kB -16.6208460 -21.0313446 -18.4138581 0.1497664 1.0709782 0.4566647 external PRESSURE = -18.6886829 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice 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----------------------------------------------------------------------------------------------- -.167E+02 0.534E+01 0.247E+01 -.227E-12 -.128E-12 0.256E-12 0.168E+02 -.533E+01 -.246E+01 0.923E-03 0.787E-03 -.103E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.00409 7.50512 5.44454 -0.236113 0.075358 0.065466 2.87691 4.26942 5.41369 -0.293848 -1.367963 0.386902 3.51253 5.85045 5.29406 0.521550 0.878461 -0.101277 3.14267 8.32820 4.09924 0.051455 -0.220933 -0.170172 3.84316 8.31293 6.51413 0.138800 -0.156730 0.154118 1.48249 7.47432 5.87991 -0.059924 -0.080792 0.034459 1.44646 4.48635 6.08052 0.164924 0.126701 -0.150656 3.67322 3.21850 6.33700 -0.140184 0.801064 -0.418593 4.88133 5.96720 4.79613 -0.328253 -0.216428 0.142990 2.68897 3.52883 4.01294 -0.027336 0.288871 0.116310 5.28113 3.42844 3.86796 0.132623 -0.130356 -0.035387 6.41109 3.35774 4.73259 0.076306 0.002748 -0.024159 ----------------------------------------------------------------------------------- total drift: 0.025190 0.016351 0.001866 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6228181923 eV energy without entropy= -59.6344145568 energy(sigma->0) = -59.62668365 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.624 0.955 0.510 2.089 2 0.622 0.941 0.490 2.054 3 0.979 2.091 0.019 3.089 4 1.475 3.750 0.006 5.230 5 1.475 3.750 0.006 5.231 6 1.475 3.750 0.006 5.231 7 1.475 3.746 0.006 5.227 8 1.475 3.739 0.006 5.220 9 1.493 3.632 0.009 5.134 10 1.475 3.745 0.006 5.227 11 1.510 3.541 0.011 5.061 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.18 1.09 53.85 total amount of memory used by VASP MPI-rank0 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. 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): 162.044 User time (sec): 160.580 System time (sec): 1.464 Elapsed time (sec): 162.146 Maximum memory used (kb): 910840. Average memory used (kb): N/A Minor page faults: 167679 Major page faults: 0 Voluntary context switches: 2333