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 04:05:34 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 0.464 0.251 0.489- 6 1.64 5 1.64 2 0.529 0.484 0.371- 6 1.64 8 1.65 3 0.320 0.363 0.689- 5 1.64 7 1.65 4 0.268 0.618 0.601- 18 0.97 7 1.65 5 0.329 0.240 0.581- 10 1.48 9 1.49 3 1.64 1 1.64 6 0.586 0.343 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.253 0.509 0.725- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.549 0.648 0.364- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.336 0.112 0.656- 5 1.49 10 0.211 0.243 0.490- 5 1.48 11 0.649 0.266 0.319- 6 1.48 12 0.685 0.372 0.539- 6 1.49 13 0.107 0.492 0.741- 7 1.48 14 0.320 0.557 0.849- 7 1.49 15 0.420 0.710 0.323- 8 1.49 16 0.656 0.683 0.266- 8 1.49 17 0.589 0.701 0.498- 8 1.50 18 0.340 0.682 0.601- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.464213560 0.251246010 0.489133710 0.529266320 0.484344920 0.370640300 0.319508540 0.362793010 0.688611090 0.267983670 0.617779520 0.601122520 0.328546230 0.239633640 0.580748990 0.586461860 0.342514340 0.430317390 0.252778960 0.508923920 0.724793400 0.548976060 0.647763380 0.363661340 0.336119530 0.111792290 0.656002710 0.210905030 0.242714430 0.490190430 0.649115900 0.266430230 0.319471140 0.684580930 0.371572210 0.538825340 0.106592210 0.491821040 0.741142710 0.319966510 0.557280780 0.848681190 0.420115240 0.710350650 0.323293720 0.655932090 0.682620450 0.265600480 0.588614470 0.701319680 0.497766770 0.340408960 0.681617420 0.601054900 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) 0.46421356 0.25124601 0.48913371 0.52926632 0.48434492 0.37064030 0.31950854 0.36279301 0.68861109 0.26798367 0.61777952 0.60112252 0.32854623 0.23963364 0.58074899 0.58646186 0.34251434 0.43031739 0.25277896 0.50892392 0.72479340 0.54897606 0.64776338 0.36366134 0.33611953 0.11179229 0.65600271 0.21090503 0.24271443 0.49019043 0.64911590 0.26643023 0.31947114 0.68458093 0.37157221 0.53882534 0.10659221 0.49182104 0.74114271 0.31996651 0.55728078 0.84868119 0.42011524 0.71035065 0.32329372 0.65593209 0.68262045 0.26560048 0.58861447 0.70131968 0.49776677 0.34040896 0.68161742 0.60105490 position of ions in cartesian coordinates (Angst): 4.64213560 2.51246010 4.89133710 5.29266320 4.84344920 3.70640300 3.19508540 3.62793010 6.88611090 2.67983670 6.17779520 6.01122520 3.28546230 2.39633640 5.80748990 5.86461860 3.42514340 4.30317390 2.52778960 5.08923920 7.24793400 5.48976060 6.47763380 3.63661340 3.36119530 1.11792290 6.56002710 2.10905030 2.42714430 4.90190430 6.49115900 2.66430230 3.19471140 6.84580930 3.71572210 5.38825340 1.06592210 4.91821040 7.41142710 3.19966510 5.57280780 8.48681190 4.20115240 7.10350650 3.23293720 6.55932090 6.82620450 2.65600480 5.88614470 7.01319680 4.97766770 3.40408960 6.81617420 6.01054900 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1346 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3641287E+03 (-0.1433177E+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 = 865.28242338 -Hartree energ DENC = -2659.30509100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86118835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00801300 eigenvalues EBANDS = -274.44269536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.12865635 eV energy without entropy = 364.12064335 energy(sigma->0) = 364.12598535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3622447E+03 (-0.3501297E+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 = 865.28242338 -Hartree energ DENC = -2659.30509100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86118835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00865525 eigenvalues EBANDS = -636.68807737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.88391659 eV energy without entropy = 1.87526134 energy(sigma->0) = 1.88103151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9751968E+02 (-0.9718277E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2659.30509100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86118835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02100960 eigenvalues EBANDS = -734.22011381 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63576549 eV energy without entropy = -95.65677509 energy(sigma->0) = -95.64276869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4607074E+01 (-0.4596293E+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 = 865.28242338 -Hartree energ DENC = -2659.30509100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86118835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02658914 eigenvalues EBANDS = -738.83276759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24283973 eV energy without entropy = -100.26942887 energy(sigma->0) = -100.25170278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.9094223E-01 (-0.9091276E-01) number of electron 50.0000195 magnetization augmentation part 2.6729428 magnetization Broyden mixing: rms(total) = 0.22246E+01 rms(broyden)= 0.22237E+01 rms(prec ) = 0.27359E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2659.30509100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86118835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02618221 eigenvalues EBANDS = -738.92330289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33378197 eV energy without entropy = -100.35996418 energy(sigma->0) = -100.34250937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8650988E+01 (-0.3093999E+01) number of electron 50.0000171 magnetization augmentation part 2.1108193 magnetization Broyden mixing: rms(total) = 0.11728E+01 rms(broyden)= 0.11725E+01 rms(prec ) = 0.13061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 1.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2762.46788738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63747003 PAW double counting = 3107.88890077 -3046.30741709 entropy T*S EENTRO = 0.02327040 eigenvalues EBANDS = -632.37470545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68279414 eV energy without entropy = -91.70606454 energy(sigma->0) = -91.69055094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8204744E+00 (-0.1849079E+00) number of electron 50.0000167 magnetization augmentation part 2.0222677 magnetization Broyden mixing: rms(total) = 0.48444E+00 rms(broyden)= 0.48437E+00 rms(prec ) = 0.59092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2592 1.1451 1.3733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2788.82801168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74024512 PAW double counting = 4743.87303096 -4682.40433152 entropy T*S EENTRO = 0.02191638 eigenvalues EBANDS = -607.18274353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86231970 eV energy without entropy = -90.88423608 energy(sigma->0) = -90.86962516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3815609E+00 (-0.5580657E-01) number of electron 50.0000168 magnetization augmentation part 2.0461368 magnetization Broyden mixing: rms(total) = 0.16927E+00 rms(broyden)= 0.16925E+00 rms(prec ) = 0.23035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.2024 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2803.62439411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96752434 PAW double counting = 5452.61700738 -5391.14904858 entropy T*S EENTRO = 0.02120752 eigenvalues EBANDS = -593.23062994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48075883 eV energy without entropy = -90.50196635 energy(sigma->0) = -90.48782801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8677352E-01 (-0.1370338E-01) number of electron 50.0000167 magnetization augmentation part 2.0495234 magnetization Broyden mixing: rms(total) = 0.43070E-01 rms(broyden)= 0.43047E-01 rms(prec ) = 0.85635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 2.3861 1.1072 1.1072 1.5123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2819.71721027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00751827 PAW double counting = 5766.11296044 -5704.70185011 entropy T*S EENTRO = 0.02087635 eigenvalues EBANDS = -578.03385456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39398532 eV energy without entropy = -90.41486167 energy(sigma->0) = -90.40094410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5574641E-02 (-0.4961460E-02) number of electron 50.0000167 magnetization augmentation part 2.0384474 magnetization Broyden mixing: rms(total) = 0.33071E-01 rms(broyden)= 0.33056E-01 rms(prec ) = 0.55139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5322 2.2516 2.2516 0.9167 1.1205 1.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2828.60610040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38397588 PAW double counting = 5804.48371849 -5743.08773592 entropy T*S EENTRO = 0.02048068 eigenvalues EBANDS = -569.50032397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38841067 eV energy without entropy = -90.40889135 energy(sigma->0) = -90.39523757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3492193E-02 (-0.7495549E-03) number of electron 50.0000167 magnetization augmentation part 2.0411309 magnetization Broyden mixing: rms(total) = 0.13031E-01 rms(broyden)= 0.13029E-01 rms(prec ) = 0.32279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 2.6693 1.9797 1.0545 1.1300 1.2208 1.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2829.23198578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31606298 PAW double counting = 5749.80221231 -5688.37212328 entropy T*S EENTRO = 0.02053305 eigenvalues EBANDS = -568.84417672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39190287 eV energy without entropy = -90.41243592 energy(sigma->0) = -90.39874722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3199980E-02 (-0.7462425E-03) number of electron 50.0000167 magnetization augmentation part 2.0454071 magnetization Broyden mixing: rms(total) = 0.13764E-01 rms(broyden)= 0.13754E-01 rms(prec ) = 0.24200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5173 2.6353 2.6353 0.9658 1.1399 1.1399 1.0525 1.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2831.74326264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39063641 PAW double counting = 5749.17540380 -5687.73214042 entropy T*S EENTRO = 0.02037520 eigenvalues EBANDS = -566.42368977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39510285 eV energy without entropy = -90.41547804 energy(sigma->0) = -90.40189458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.2574215E-02 (-0.2036909E-03) number of electron 50.0000167 magnetization augmentation part 2.0435532 magnetization Broyden mixing: rms(total) = 0.83197E-02 rms(broyden)= 0.83176E-02 rms(prec ) = 0.15455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6456 3.3627 2.5416 2.0414 0.9260 1.0840 1.0840 1.0624 1.0624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2832.70094809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38194837 PAW double counting = 5731.01247308 -5669.56716258 entropy T*S EENTRO = 0.02030438 eigenvalues EBANDS = -565.46186679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39767706 eV energy without entropy = -90.41798144 energy(sigma->0) = -90.40444519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3129353E-02 (-0.1392669E-03) number of electron 50.0000167 magnetization augmentation part 2.0421977 magnetization Broyden mixing: rms(total) = 0.69555E-02 rms(broyden)= 0.69529E-02 rms(prec ) = 0.10342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6970 4.2822 2.4286 2.4286 1.1485 1.1485 1.0604 0.8914 0.9425 0.9425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2834.23230453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42345757 PAW double counting = 5742.29069157 -5680.84591946 entropy T*S EENTRO = 0.02019060 eigenvalues EBANDS = -563.97449673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40080642 eV energy without entropy = -90.42099701 energy(sigma->0) = -90.40753661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2003037E-02 (-0.3689183E-04) number of electron 50.0000167 magnetization augmentation part 2.0412895 magnetization Broyden mixing: rms(total) = 0.51737E-02 rms(broyden)= 0.51727E-02 rms(prec ) = 0.74540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7870 5.2046 2.6895 2.3491 1.4909 1.0495 1.0495 1.0796 1.0796 0.9389 0.9389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2834.75365500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43710301 PAW double counting = 5745.80892299 -5684.36652296 entropy T*S EENTRO = 0.02016190 eigenvalues EBANDS = -563.46639396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40280945 eV energy without entropy = -90.42297135 energy(sigma->0) = -90.40953009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1470870E-02 (-0.9869291E-04) number of electron 50.0000167 magnetization augmentation part 2.0435954 magnetization Broyden mixing: rms(total) = 0.39173E-02 rms(broyden)= 0.39119E-02 rms(prec ) = 0.53741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8448 5.8556 2.8153 2.6314 1.7618 1.0160 1.0160 1.1391 1.1391 1.0985 0.9427 0.8778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2834.61582589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41738158 PAW double counting = 5738.54220924 -5677.09458623 entropy T*S EENTRO = 0.02018422 eigenvalues EBANDS = -563.59121781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40428032 eV energy without entropy = -90.42446454 energy(sigma->0) = -90.41100840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.7597763E-03 (-0.1701441E-04) number of electron 50.0000167 magnetization augmentation part 2.0432981 magnetization Broyden mixing: rms(total) = 0.23288E-02 rms(broyden)= 0.23285E-02 rms(prec ) = 0.29109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8642 6.3404 3.0086 2.3123 2.3123 1.0371 1.0371 1.1543 1.1543 1.0813 1.0813 0.9256 0.9256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2834.71580232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41955524 PAW double counting = 5741.65996660 -5680.21380109 entropy T*S EENTRO = 0.02018101 eigenvalues EBANDS = -563.49271412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40504010 eV energy without entropy = -90.42522111 energy(sigma->0) = -90.41176710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2963440E-03 (-0.7553527E-05) number of electron 50.0000167 magnetization augmentation part 2.0431360 magnetization Broyden mixing: rms(total) = 0.87425E-03 rms(broyden)= 0.87321E-03 rms(prec ) = 0.12089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9414 6.9704 3.4571 2.4366 2.4366 1.5968 1.0417 1.0417 1.1801 1.1801 1.0620 1.0620 0.8864 0.8864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2834.65704143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41565454 PAW double counting = 5742.08413869 -5680.63758288 entropy T*S EENTRO = 0.02015880 eigenvalues EBANDS = -563.54823874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40533644 eV energy without entropy = -90.42549525 energy(sigma->0) = -90.41205604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.1502389E-03 (-0.3251822E-05) number of electron 50.0000167 magnetization augmentation part 2.0427351 magnetization Broyden mixing: rms(total) = 0.62047E-03 rms(broyden)= 0.61952E-03 rms(prec ) = 0.81950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9292 7.3273 3.9845 2.6213 2.1924 1.5799 1.0494 1.0494 1.1758 1.1758 1.1110 1.1110 0.9521 0.8786 0.7997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2834.69443723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41816359 PAW double counting = 5744.09518053 -5682.64924969 entropy T*S EENTRO = 0.02014513 eigenvalues EBANDS = -563.51286359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40548668 eV energy without entropy = -90.42563181 energy(sigma->0) = -90.41220173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2430677E-04 (-0.3080481E-06) number of electron 50.0000167 magnetization augmentation part 2.0427546 magnetization Broyden mixing: rms(total) = 0.52320E-03 rms(broyden)= 0.52315E-03 rms(prec ) = 0.67452E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9691 7.4986 4.1285 2.5341 2.2427 2.2427 1.0506 1.0506 1.2117 1.2117 1.4005 1.2161 1.1300 0.8942 0.8627 0.8627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2834.68643350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41770857 PAW double counting = 5743.72094069 -5682.27488936 entropy T*S EENTRO = 0.02015629 eigenvalues EBANDS = -563.52056825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40551099 eV energy without entropy = -90.42566728 energy(sigma->0) = -90.41222975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.5547128E-04 (-0.1096682E-05) number of electron 50.0000167 magnetization augmentation part 2.0428308 magnetization Broyden mixing: rms(total) = 0.32175E-03 rms(broyden)= 0.32153E-03 rms(prec ) = 0.41265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9678 7.7503 4.5101 2.7414 2.7414 2.1709 1.5925 1.0495 1.0495 1.0535 1.0535 1.0930 1.0930 0.9214 0.9214 0.8945 0.8484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2834.66930031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41717765 PAW double counting = 5742.52273731 -5681.07654272 entropy T*S EENTRO = 0.02017006 eigenvalues EBANDS = -563.53738302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40556646 eV energy without entropy = -90.42573652 energy(sigma->0) = -90.41228981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5154102E-05 (-0.3354444E-06) number of electron 50.0000167 magnetization augmentation part 2.0428308 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.28242338 -Hartree energ DENC = -2834.66586327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41701481 PAW double counting = 5742.58205007 -5681.13579110 entropy T*S EENTRO = 0.02015982 eigenvalues EBANDS = -563.54071652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40557161 eV energy without entropy = -90.42573143 energy(sigma->0) = -90.41229155 -------------------------------------------------------------------------------------------------------- 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 -79.7058 2 -79.6856 3 -79.6472 4 -79.6493 5 -93.1033 6 -93.0964 7 -92.9747 8 -92.8213 9 -39.6859 10 -39.6448 11 -39.6255 12 -39.6330 13 -39.5465 14 -39.6552 15 -39.7815 16 -39.7540 17 -39.8211 18 -44.0461 E-fermi : -5.7962 XC(G=0): -2.6630 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2244 2.00000 2 -24.0243 2.00000 3 -23.6763 2.00000 4 -23.3577 2.00000 5 -14.0930 2.00000 6 -13.3823 2.00000 7 -12.6451 2.00000 8 -11.6168 2.00000 9 -10.5611 2.00000 10 -9.7670 2.00000 11 -9.4602 2.00000 12 -9.3136 2.00000 13 -8.9995 2.00000 14 -8.6167 2.00000 15 -8.4712 2.00000 16 -8.1890 2.00000 17 -7.9161 2.00000 18 -7.6553 2.00000 19 -7.1337 2.00000 20 -6.8493 2.00000 21 -6.7123 2.00000 22 -6.5290 2.00000 23 -6.4680 2.00002 24 -6.1452 2.03328 25 -5.9501 1.96362 26 -0.0472 0.00000 27 0.0839 0.00000 28 0.5406 0.00000 29 0.6081 0.00000 30 0.7092 0.00000 31 1.1356 0.00000 32 1.3992 0.00000 33 1.5192 0.00000 34 1.5599 0.00000 35 1.7225 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2250 2.00000 2 -24.0248 2.00000 3 -23.6767 2.00000 4 -23.3582 2.00000 5 -14.0932 2.00000 6 -13.3827 2.00000 7 -12.6456 2.00000 8 -11.6171 2.00000 9 -10.5607 2.00000 10 -9.7669 2.00000 11 -9.4627 2.00000 12 -9.3140 2.00000 13 -8.9993 2.00000 14 -8.6173 2.00000 15 -8.4712 2.00000 16 -8.1885 2.00000 17 -7.9169 2.00000 18 -7.6559 2.00000 19 -7.1364 2.00000 20 -6.8506 2.00000 21 -6.7133 2.00000 22 -6.5290 2.00000 23 -6.4709 2.00002 24 -6.1390 2.03586 25 -5.9562 1.98013 26 0.0204 0.00000 27 0.1312 0.00000 28 0.5407 0.00000 29 0.6526 0.00000 30 0.7595 0.00000 31 0.8894 0.00000 32 1.2770 0.00000 33 1.4361 0.00000 34 1.6653 0.00000 35 1.7226 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.424E+02 0.171E+03 0.513E+02 0.447E+02 -.187E+03 -.577E+02 -.227E+01 0.159E+02 0.642E+01 0.238E-04 0.147E-03 0.490E-03 -.180E+02 -.404E+02 0.128E+03 0.285E+01 0.358E+02 -.139E+03 0.152E+02 0.467E+01 0.106E+02 0.894E-03 0.412E-03 0.229E-03 0.176E+02 0.632E+02 -.157E+03 -.655E+01 -.672E+02 0.172E+03 -.110E+02 0.398E+01 -.144E+02 0.112E-03 -.652E-03 0.310E-03 0.105E+03 -.142E+03 0.511E+02 -.134E+03 0.136E+03 -.751E+02 0.284E+02 0.519E+01 0.240E+02 -.661E-03 0.647E-03 -.112E-03 0.101E+03 0.142E+03 -.399E+01 -.103E+03 -.144E+03 0.358E+01 0.290E+01 0.229E+01 0.379E+00 -.969E-03 -.831E-04 0.108E-02 -.159E+03 0.598E+02 0.310E+02 0.163E+03 -.605E+02 -.310E+02 -.380E+01 0.801E+00 0.699E-02 0.123E-02 -.473E-04 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(eV) --------------------------------------------------- free energy TOTEN = -90.4055716146 eV energy without entropy= -90.4257314337 energy(sigma->0) = -90.41229155 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.005 4.219 2 1.234 2.974 0.005 4.213 3 1.236 2.974 0.005 4.215 4 1.244 2.949 0.010 4.204 5 0.671 0.960 0.309 1.940 6 0.670 0.961 0.311 1.942 7 0.674 0.961 0.299 1.935 8 0.686 0.979 0.204 1.870 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 160.299 User time (sec): 159.451 System time (sec): 0.848 Elapsed time (sec): 160.489 Maximum memory used (kb): 889348. Average memory used (kb): N/A Minor page faults: 172520 Major page faults: 0 Voluntary context switches: 2631