vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 10:30:05 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.474 0.211 0.494- 5 1.64 6 1.64 2 0.577 0.452 0.432- 6 1.64 8 1.64 3 0.320 0.357 0.661- 7 1.64 5 1.64 4 0.357 0.581 0.516- 8 1.64 7 1.65 5 0.335 0.214 0.581- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.611 0.293 0.453- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.295 0.518 0.656- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.503 0.598 0.442- 16 1.49 17 1.49 2 1.64 4 1.64 9 0.337 0.106 0.683- 5 1.49 10 0.222 0.197 0.485- 5 1.49 11 0.663 0.240 0.324- 6 1.49 12 0.709 0.280 0.564- 6 1.49 13 0.149 0.546 0.660- 7 1.49 14 0.366 0.579 0.772- 7 1.49 15 0.321 0.908 0.467- 18 0.75 16 0.480 0.649 0.304- 8 1.49 17 0.590 0.689 0.522- 8 1.49 18 0.301 0.855 0.516- 15 0.75 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) 0.474435900 0.210641830 0.494053590 0.577037550 0.452292740 0.431836960 0.320366220 0.356598670 0.660871870 0.356915390 0.580891450 0.515820920 0.334746270 0.213758020 0.580810020 0.610506460 0.293466690 0.453076970 0.295404820 0.518275560 0.655841020 0.502513980 0.597841060 0.442243820 0.337375090 0.105909640 0.683159950 0.222343680 0.197498570 0.484598250 0.662513790 0.239716590 0.324273340 0.709290970 0.280071240 0.563792560 0.149346420 0.545576340 0.659943760 0.366193920 0.578967920 0.771701470 0.320585700 0.908053560 0.466865060 0.479716640 0.649124970 0.304252050 0.589908520 0.689039160 0.521793350 0.300884800 0.854793750 0.516122890 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47443590 0.21064183 0.49405359 0.57703755 0.45229274 0.43183696 0.32036622 0.35659867 0.66087187 0.35691539 0.58089145 0.51582092 0.33474627 0.21375802 0.58081002 0.61050646 0.29346669 0.45307697 0.29540482 0.51827556 0.65584102 0.50251398 0.59784106 0.44224382 0.33737509 0.10590964 0.68315995 0.22234368 0.19749857 0.48459825 0.66251379 0.23971659 0.32427334 0.70929097 0.28007124 0.56379256 0.14934642 0.54557634 0.65994376 0.36619392 0.57896792 0.77170147 0.32058570 0.90805356 0.46686506 0.47971664 0.64912497 0.30425205 0.58990852 0.68903916 0.52179335 0.30088480 0.85479375 0.51612289 position of ions in cartesian coordinates (Angst): 4.74435900 2.10641830 4.94053590 5.77037550 4.52292740 4.31836960 3.20366220 3.56598670 6.60871870 3.56915390 5.80891450 5.15820920 3.34746270 2.13758020 5.80810020 6.10506460 2.93466690 4.53076970 2.95404820 5.18275560 6.55841020 5.02513980 5.97841060 4.42243820 3.37375090 1.05909640 6.83159950 2.22343680 1.97498570 4.84598250 6.62513790 2.39716590 3.24273340 7.09290970 2.80071240 5.63792560 1.49346420 5.45576340 6.59943760 3.66193920 5.78967920 7.71701470 3.20585700 9.08053560 4.66865060 4.79716640 6.49124970 3.04252050 5.89908520 6.89039160 5.21793350 3.00884800 8.54793750 5.16122890 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3749315E+03 (-0.1428537E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -2885.09751974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10905752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00170257 eigenvalues EBANDS = -266.98773331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.93150353 eV energy without entropy = 374.92980096 energy(sigma->0) = 374.93093600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3706396E+03 (-0.3592380E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -2885.09751974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10905752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00607821 eigenvalues EBANDS = -637.63170740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.29190508 eV energy without entropy = 4.28582687 energy(sigma->0) = 4.28987901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1007348E+03 (-0.1003994E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -2885.09751974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10905752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01383442 eigenvalues EBANDS = -738.37431207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.44294338 eV energy without entropy = -96.45677780 energy(sigma->0) = -96.44755485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4787049E+01 (-0.4775979E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -2885.09751974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10905752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01677790 eigenvalues EBANDS = -743.16430478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22999261 eV energy without entropy = -101.24677051 energy(sigma->0) = -101.23558524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9429491E-01 (-0.9425807E-01) number of electron 50.0000016 magnetization augmentation part 2.7056469 magnetization Broyden mixing: rms(total) = 0.22739E+01 rms(broyden)= 0.22730E+01 rms(prec ) = 0.27766E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -2885.09751974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10905752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01652122 eigenvalues EBANDS = -743.25834301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32428752 eV energy without entropy = -101.34080874 energy(sigma->0) = -101.32979459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8682430E+01 (-0.3096327E+01) number of electron 50.0000015 magnetization augmentation part 2.1391552 magnetization Broyden mixing: rms(total) = 0.11908E+01 rms(broyden)= 0.11905E+01 rms(prec ) = 0.13227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 1.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -2987.31008215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94216673 PAW double counting = 3161.50274192 -3099.90247487 entropy T*S EENTRO = 0.01736945 eigenvalues EBANDS = -637.70790857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64185779 eV energy without entropy = -92.65922725 energy(sigma->0) = -92.64764761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8632268E+00 (-0.1715896E+00) number of electron 50.0000014 magnetization augmentation part 2.0519863 magnetization Broyden mixing: rms(total) = 0.47920E+00 rms(broyden)= 0.47914E+00 rms(prec ) = 0.58275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2751 1.1136 1.4366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3013.97043445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13113216 PAW double counting = 4887.88896769 -4826.42311935 entropy T*S EENTRO = 0.01524650 eigenvalues EBANDS = -612.23675327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.77863103 eV energy without entropy = -91.79387753 energy(sigma->0) = -91.78371319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3734330E+00 (-0.5304865E-01) number of electron 50.0000014 magnetization augmentation part 2.0705157 magnetization Broyden mixing: rms(total) = 0.16377E+00 rms(broyden)= 0.16376E+00 rms(prec ) = 0.22313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.1954 1.1121 1.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3029.59161146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42520389 PAW double counting = 5654.50174284 -5593.04925340 entropy T*S EENTRO = 0.01374332 eigenvalues EBANDS = -597.52135295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.40519807 eV energy without entropy = -91.41894139 energy(sigma->0) = -91.40977917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8369249E-01 (-0.1300656E-01) number of electron 50.0000013 magnetization augmentation part 2.0726431 magnetization Broyden mixing: rms(total) = 0.42282E-01 rms(broyden)= 0.42261E-01 rms(prec ) = 0.85628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5896 2.4640 1.0956 1.0956 1.7033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3045.44315915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43057720 PAW double counting = 5958.03469596 -5896.63643977 entropy T*S EENTRO = 0.01356003 eigenvalues EBANDS = -582.53706954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32150557 eV energy without entropy = -91.33506560 energy(sigma->0) = -91.32602558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) : 0.8949526E-02 (-0.4572202E-02) number of electron 50.0000013 magnetization augmentation part 2.0621822 magnetization Broyden mixing: rms(total) = 0.30329E-01 rms(broyden)= 0.30317E-01 rms(prec ) = 0.53126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6584 2.4980 2.4980 0.9579 1.1690 1.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3055.60999597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82630816 PAW double counting = 5970.15013296 -5908.76590416 entropy T*S EENTRO = 0.01384163 eigenvalues EBANDS = -572.74326837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31255605 eV energy without entropy = -91.32639768 energy(sigma->0) = -91.31716993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.5016451E-02 (-0.1461036E-02) number of electron 50.0000013 magnetization augmentation part 2.0702500 magnetization Broyden mixing: rms(total) = 0.15934E-01 rms(broyden)= 0.15924E-01 rms(prec ) = 0.30795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6622 2.8226 2.0683 1.8385 0.9445 1.1497 1.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3056.63404332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71512774 PAW double counting = 5883.88744453 -5822.45231436 entropy T*S EENTRO = 0.01385626 eigenvalues EBANDS = -571.66397304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31757250 eV energy without entropy = -91.33142876 energy(sigma->0) = -91.32219125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2651374E-02 (-0.2791014E-03) number of electron 50.0000013 magnetization augmentation part 2.0700366 magnetization Broyden mixing: rms(total) = 0.11332E-01 rms(broyden)= 0.11331E-01 rms(prec ) = 0.19614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8547 3.9712 2.5781 2.0960 1.1647 1.1647 0.9474 1.0604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3059.66654955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82082315 PAW double counting = 5905.99467474 -5844.55961790 entropy T*S EENTRO = 0.01383404 eigenvalues EBANDS = -568.73971805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32022387 eV energy without entropy = -91.33405791 energy(sigma->0) = -91.32483522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.4045761E-02 (-0.2993600E-03) number of electron 50.0000013 magnetization augmentation part 2.0660028 magnetization Broyden mixing: rms(total) = 0.60564E-02 rms(broyden)= 0.60501E-02 rms(prec ) = 0.98121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7977 4.1523 2.4488 2.2551 1.2159 0.9837 1.0823 1.1218 1.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3061.73543951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85612154 PAW double counting = 5912.46160992 -5851.03052570 entropy T*S EENTRO = 0.01389228 eigenvalues EBANDS = -566.70625786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32426963 eV energy without entropy = -91.33816192 energy(sigma->0) = -91.32890040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3189236E-02 (-0.9236720E-04) number of electron 50.0000013 magnetization augmentation part 2.0679176 magnetization Broyden mixing: rms(total) = 0.27267E-02 rms(broyden)= 0.27240E-02 rms(prec ) = 0.50872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9817 5.7611 2.6904 2.4309 1.7252 0.9302 1.0454 1.0454 1.1036 1.1036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3061.83280297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84087798 PAW double counting = 5910.72495431 -5849.29042827 entropy T*S EENTRO = 0.01396033 eigenvalues EBANDS = -566.60034994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32745887 eV energy without entropy = -91.34141920 energy(sigma->0) = -91.33211232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1646986E-02 (-0.2129831E-04) number of electron 50.0000013 magnetization augmentation part 2.0676109 magnetization Broyden mixing: rms(total) = 0.21454E-02 rms(broyden)= 0.21448E-02 rms(prec ) = 0.34613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9481 6.1001 2.7500 2.1459 2.1459 0.9648 0.9648 1.1523 1.1523 1.0526 1.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3062.09176362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84424100 PAW double counting = 5912.59760938 -5851.16562257 entropy T*S EENTRO = 0.01396732 eigenvalues EBANDS = -566.34386707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32910586 eV energy without entropy = -91.34307318 energy(sigma->0) = -91.33376163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9036755E-03 (-0.1288950E-04) number of electron 50.0000013 magnetization augmentation part 2.0678667 magnetization Broyden mixing: rms(total) = 0.12439E-02 rms(broyden)= 0.12430E-02 rms(prec ) = 0.20617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0555 6.9358 3.3404 2.5397 2.0589 1.5006 0.9490 0.9490 1.1294 1.1294 1.0393 1.0393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3061.99173261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83525534 PAW double counting = 5909.10990229 -5847.67620918 entropy T*S EENTRO = 0.01392716 eigenvalues EBANDS = -566.43748222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33000953 eV energy without entropy = -91.34393669 energy(sigma->0) = -91.33465192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.5467030E-03 (-0.7630288E-05) number of electron 50.0000013 magnetization augmentation part 2.0674101 magnetization Broyden mixing: rms(total) = 0.12378E-02 rms(broyden)= 0.12373E-02 rms(prec ) = 0.16354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9817 7.1008 3.4335 2.5486 2.1178 1.6223 1.1354 1.1354 0.9741 0.9741 0.9394 0.9394 0.8592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3062.04179949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83853480 PAW double counting = 5911.05005632 -5849.61737359 entropy T*S EENTRO = 0.01392687 eigenvalues EBANDS = -566.39023084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33055624 eV energy without entropy = -91.34448310 energy(sigma->0) = -91.33519852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.8965479E-04 (-0.8070275E-06) number of electron 50.0000013 magnetization augmentation part 2.0674386 magnetization Broyden mixing: rms(total) = 0.64006E-03 rms(broyden)= 0.63998E-03 rms(prec ) = 0.89508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0880 7.3881 4.0868 2.5290 2.5290 1.8750 1.1374 1.1374 1.1595 1.1595 1.1077 1.1077 0.9635 0.9635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3062.01975680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83735729 PAW double counting = 5910.15541767 -5848.72249860 entropy T*S EENTRO = 0.01394129 eigenvalues EBANDS = -566.41143643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33064589 eV energy without entropy = -91.34458718 energy(sigma->0) = -91.33529299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.1593900E-03 (-0.4492135E-05) number of electron 50.0000013 magnetization augmentation part 2.0674515 magnetization Broyden mixing: rms(total) = 0.82011E-03 rms(broyden)= 0.81929E-03 rms(prec ) = 0.10443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0256 7.5562 4.3592 2.5457 2.5457 1.8826 1.1597 1.1597 1.1544 1.1544 1.1062 0.9553 1.0076 1.0076 0.7643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3061.98769012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83624503 PAW double counting = 5908.98188893 -5847.54891107 entropy T*S EENTRO = 0.01395923 eigenvalues EBANDS = -566.44262697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33080528 eV energy without entropy = -91.34476451 energy(sigma->0) = -91.33545836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.5477847E-05 (-0.3720369E-06) number of electron 50.0000013 magnetization augmentation part 2.0674515 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.18117850 -Hartree energ DENC = -3061.99939201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83689212 PAW double counting = 5909.44876234 -5848.01585757 entropy T*S EENTRO = 0.01394770 eigenvalues EBANDS = -566.43149304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33081076 eV energy without entropy = -91.34475846 energy(sigma->0) = -91.33545999 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6587 2 -79.6861 3 -79.7394 4 -79.7262 5 -93.1453 6 -93.1371 7 -93.1766 8 -93.1314 9 -39.6662 10 -39.6613 11 -39.6650 12 -39.6158 13 -39.7551 14 -39.7103 15 -40.4360 16 -39.6544 17 -39.6242 18 -40.4473 E-fermi : -5.6847 XC(G=0): -2.5856 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3297 2.00000 2 -23.7920 2.00000 3 -23.7750 2.00000 4 -23.2239 2.00000 5 -14.3088 2.00000 6 -13.1830 2.00000 7 -12.9613 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 231.88867 1305.24802 -442.95761 -94.34496 -90.29629 -684.07217 Hartree 908.57829 1737.48334 415.95740 -66.05749 -56.54816 -445.00043 E(xc) -204.58094 -203.91876 -204.90775 -0.05272 -0.14945 -0.57662 Local -1718.36293 -3598.49764 -564.88136 158.89265 141.04579 1106.61870 n-local 15.05836 13.35456 15.26092 0.23404 0.34017 0.45548 augment 7.58623 7.01943 8.09659 0.04334 0.12240 0.72927 Kinetic 749.48652 729.26169 762.46419 1.10002 5.58645 21.78598 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8127449 -2.5162922 -3.4345538 -0.1851186 0.1009149 -0.0597761 in kB -4.5065161 -4.0315463 -5.5027643 -0.2965929 0.1616835 -0.0957720 external PRESSURE = -4.6802756 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.449E+01 0.809E+01 0.827E+01 -.851E-03 -.792E-05 0.505E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74436 2.10642 4.94054 0.016152 -0.048338 -0.021481 5.77038 4.52293 4.31837 0.095859 0.029870 -0.050709 3.20366 3.56599 6.60872 -0.030754 -0.135044 0.075526 3.56915 5.80891 5.15821 -0.274981 0.003611 0.208069 3.34746 2.13758 5.80810 0.078586 0.013171 -0.019723 6.10506 2.93467 4.53077 -0.074484 0.045035 0.034583 2.95405 5.18276 6.55841 0.030512 0.093103 -0.089524 5.02514 5.97841 4.42244 0.270078 -0.033815 -0.163351 3.37375 1.05910 6.83160 0.016394 0.031282 -0.041250 2.22344 1.97499 4.84598 -0.032728 -0.011926 0.024256 6.62514 2.39717 3.24273 -0.048481 -0.029357 0.078189 7.09291 2.80071 5.63793 0.028936 -0.001136 -0.036944 1.49346 5.45576 6.59944 0.016787 0.042396 -0.067728 3.66194 5.78968 7.71701 0.002594 -0.002041 0.033496 3.20586 9.08054 4.66865 -0.008218 0.001209 -0.000388 4.79717 6.49125 3.04252 -0.033691 -0.006307 0.092947 5.89909 6.89039 5.21793 -0.055953 -0.020419 -0.020395 3.00885 8.54794 5.16123 0.003392 0.028707 -0.035572 ----------------------------------------------------------------------------------- total drift: -0.001111 -0.012665 0.009190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3308107581 eV energy without entropy= -91.3447584612 energy(sigma->0) = -91.33545999 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.974 0.005 4.215 2 1.231 2.988 0.004 4.223 3 1.235 2.979 0.005 4.219 4 1.239 2.968 0.005 4.212 5 0.672 0.954 0.305 1.931 6 0.670 0.953 0.309 1.931 7 0.673 0.958 0.305 1.936 8 0.672 0.957 0.309 1.938 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.152 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.74 1.25 26.14 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 148.311 User time (sec): 147.455 System time (sec): 0.856 Elapsed time (sec): 148.448 Maximum memory used (kb): 886952. Average memory used (kb): N/A Minor page faults: 164659 Major page faults: 0 Voluntary context switches: 3777