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 08:41:14 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 0.458 0.265 0.490- 6 1.64 5 1.64 2 0.532 0.492 0.366- 6 1.64 8 1.65 3 0.312 0.356 0.699- 5 1.64 7 1.65 4 0.258 0.609 0.606- 18 0.97 7 1.65 5 0.327 0.240 0.584- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.244 0.503 0.732- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.562 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.345 0.110 0.654- 5 1.48 10 0.206 0.239 0.498- 5 1.49 11 0.642 0.268 0.318- 6 1.48 12 0.682 0.377 0.536- 6 1.49 13 0.098 0.487 0.749- 7 1.48 14 0.312 0.554 0.855- 7 1.49 15 0.436 0.720 0.312- 8 1.49 16 0.673 0.682 0.261- 8 1.49 17 0.600 0.708 0.492- 8 1.50 18 0.341 0.659 0.595- 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) 0.458048680 0.264806980 0.489644530 0.532122320 0.492006490 0.366147420 0.311810230 0.356368450 0.699025380 0.258272110 0.609323940 0.606491270 0.326753590 0.240284590 0.584192610 0.583856290 0.349141270 0.427976040 0.243873360 0.502973610 0.732137380 0.561722090 0.654032150 0.357099820 0.344618200 0.110339180 0.653748180 0.205991200 0.239452050 0.497525410 0.642066870 0.268225380 0.318155630 0.682237680 0.376756760 0.536305270 0.097748780 0.486541150 0.748623390 0.311510150 0.553768470 0.854524020 0.435982940 0.720284250 0.311584830 0.672675590 0.681691210 0.261484340 0.600267600 0.707631100 0.491504970 0.340528650 0.658891090 0.594887420 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) 0.45804868 0.26480698 0.48964453 0.53212232 0.49200649 0.36614742 0.31181023 0.35636845 0.69902538 0.25827211 0.60932394 0.60649127 0.32675359 0.24028459 0.58419261 0.58385629 0.34914127 0.42797604 0.24387336 0.50297361 0.73213738 0.56172209 0.65403215 0.35709982 0.34461820 0.11033918 0.65374818 0.20599120 0.23945205 0.49752541 0.64206687 0.26822538 0.31815563 0.68223768 0.37675676 0.53630527 0.09774878 0.48654115 0.74862339 0.31151015 0.55376847 0.85452402 0.43598294 0.72028425 0.31158483 0.67267559 0.68169121 0.26148434 0.60026760 0.70763110 0.49150497 0.34052865 0.65889109 0.59488742 position of ions in cartesian coordinates (Angst): 4.58048680 2.64806980 4.89644530 5.32122320 4.92006490 3.66147420 3.11810230 3.56368450 6.99025380 2.58272110 6.09323940 6.06491270 3.26753590 2.40284590 5.84192610 5.83856290 3.49141270 4.27976040 2.43873360 5.02973610 7.32137380 5.61722090 6.54032150 3.57099820 3.44618200 1.10339180 6.53748180 2.05991200 2.39452050 4.97525410 6.42066870 2.68225380 3.18155630 6.82237680 3.76756760 5.36305270 0.97748780 4.86541150 7.48623390 3.11510150 5.53768470 8.54524020 4.35982940 7.20284250 3.11584830 6.72675590 6.81691210 2.61484340 6.00267600 7.07631100 4.91504970 3.40528650 6.58891090 5.94887420 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1345 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) : 0.3664617E+03 (-0.1429962E+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 = 838.82772638 -Hartree energ DENC = -2632.85825579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83681311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00415268 eigenvalues EBANDS = -272.06520527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.46174374 eV energy without entropy = 366.46589642 energy(sigma->0) = 366.46312797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3661719E+03 (-0.3555036E+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 = 838.82772638 -Hartree energ DENC = -2632.85825579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83681311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00347602 eigenvalues EBANDS = -638.24470905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.28986866 eV energy without entropy = 0.28639264 energy(sigma->0) = 0.28870998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.9594393E+02 (-0.9561408E+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 = 838.82772638 -Hartree energ DENC = -2632.85825579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83681311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02214981 eigenvalues EBANDS = -734.20731414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65406264 eV energy without entropy = -95.67621245 energy(sigma->0) = -95.66144591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4615630E+01 (-0.4605365E+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 = 838.82772638 -Hartree energ DENC = -2632.85825579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83681311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02794059 eigenvalues EBANDS = -738.82873442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26969214 eV energy without entropy = -100.29763273 energy(sigma->0) = -100.27900567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9189934E-01 (-0.9186693E-01) number of electron 50.0000025 magnetization augmentation part 2.6720801 magnetization Broyden mixing: rms(total) = 0.22256E+01 rms(broyden)= 0.22246E+01 rms(prec ) = 0.27373E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2632.85825579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83681311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02762394 eigenvalues EBANDS = -738.92031711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36159148 eV energy without entropy = -100.38921542 energy(sigma->0) = -100.37079946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8677878E+01 (-0.3092670E+01) number of electron 50.0000022 magnetization augmentation part 2.1097344 magnetization Broyden mixing: rms(total) = 0.11741E+01 rms(broyden)= 0.11737E+01 rms(prec ) = 0.13072E+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 = 838.82772638 -Hartree energ DENC = -2736.14636537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62590730 PAW double counting = 3109.64729810 -3048.06610176 entropy T*S EENTRO = 0.02330206 eigenvalues EBANDS = -632.23063117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68371326 eV energy without entropy = -91.70701532 energy(sigma->0) = -91.69148061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8271909E+00 (-0.1819157E+00) number of electron 50.0000021 magnetization augmentation part 2.0217687 magnetization Broyden mixing: rms(total) = 0.48479E+00 rms(broyden)= 0.48472E+00 rms(prec ) = 0.59087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 1.1415 1.3776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2762.52748326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73484209 PAW double counting = 4749.47338300 -4688.00459008 entropy T*S EENTRO = 0.02126826 eigenvalues EBANDS = -607.01681994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85652234 eV energy without entropy = -90.87779060 energy(sigma->0) = -90.86361176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3811980E+00 (-0.5561898E-01) number of electron 50.0000021 magnetization augmentation part 2.0450790 magnetization Broyden mixing: rms(total) = 0.16925E+00 rms(broyden)= 0.16924E+00 rms(prec ) = 0.22938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 2.2002 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2777.36705558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97111132 PAW double counting = 5462.36074289 -5400.89308067 entropy T*S EENTRO = 0.02057419 eigenvalues EBANDS = -593.03049404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47532431 eV energy without entropy = -90.49589850 energy(sigma->0) = -90.48218238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8470285E-01 (-0.1348183E-01) number of electron 50.0000021 magnetization augmentation part 2.0485092 magnetization Broyden mixing: rms(total) = 0.42717E-01 rms(broyden)= 0.42694E-01 rms(prec ) = 0.84157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5413 2.4084 1.1063 1.1063 1.5443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2793.30649853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00801885 PAW double counting = 5774.45861922 -5713.04656378 entropy T*S EENTRO = 0.02020810 eigenvalues EBANDS = -577.98728292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39062147 eV energy without entropy = -90.41082957 energy(sigma->0) = -90.39735750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4502035E-02 (-0.4886260E-02) number of electron 50.0000021 magnetization augmentation part 2.0377024 magnetization Broyden mixing: rms(total) = 0.32847E-01 rms(broyden)= 0.32833E-01 rms(prec ) = 0.54244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 2.2565 2.2565 0.9192 1.1235 1.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2802.13963477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38793251 PAW double counting = 5815.39930592 -5754.00218357 entropy T*S EENTRO = 0.01986548 eigenvalues EBANDS = -569.51428258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38611943 eV energy without entropy = -90.40598491 energy(sigma->0) = -90.39274126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3764300E-02 (-0.7772325E-03) number of electron 50.0000021 magnetization augmentation part 2.0408827 magnetization Broyden mixing: rms(total) = 0.11856E-01 rms(broyden)= 0.11853E-01 rms(prec ) = 0.30846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5444 2.6528 2.0485 1.0603 1.0929 1.2058 1.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2802.56129817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30918665 PAW double counting = 5757.84228261 -5696.41027338 entropy T*S EENTRO = 0.01959642 eigenvalues EBANDS = -569.05225545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38988373 eV energy without entropy = -90.40948015 energy(sigma->0) = -90.39641587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3124022E-02 (-0.6803083E-03) number of electron 50.0000021 magnetization augmentation part 2.0447718 magnetization Broyden mixing: rms(total) = 0.13740E-01 rms(broyden)= 0.13732E-01 rms(prec ) = 0.23906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 2.6346 2.6346 0.9766 1.1440 1.1440 1.0304 1.0304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2804.98562832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38282390 PAW double counting = 5758.43311763 -5696.98941290 entropy T*S EENTRO = 0.01922962 eigenvalues EBANDS = -566.71601527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39300775 eV energy without entropy = -90.41223738 energy(sigma->0) = -90.39941763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.2497256E-02 (-0.2004410E-03) number of electron 50.0000021 magnetization augmentation part 2.0424787 magnetization Broyden mixing: rms(total) = 0.80135E-02 rms(broyden)= 0.80112E-02 rms(prec ) = 0.14957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6331 3.3034 2.5255 2.0142 0.9336 1.0825 1.0825 1.0614 1.0614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2806.01449822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38243216 PAW double counting = 5743.90283583 -5682.45779090 entropy T*S EENTRO = 0.01923509 eigenvalues EBANDS = -565.69059654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39550501 eV energy without entropy = -90.41474010 energy(sigma->0) = -90.40191670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3119990E-02 (-0.1346324E-03) number of electron 50.0000021 magnetization augmentation part 2.0411632 magnetization Broyden mixing: rms(total) = 0.71453E-02 rms(broyden)= 0.71430E-02 rms(prec ) = 0.10371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6930 4.2463 2.4268 2.4268 1.1592 1.1592 1.0699 0.8964 0.9260 0.9260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2807.49372819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42310867 PAW double counting = 5754.72616800 -5693.28107990 entropy T*S EENTRO = 0.01909253 eigenvalues EBANDS = -564.25506369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39862500 eV energy without entropy = -90.41771753 energy(sigma->0) = -90.40498918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1730550E-02 (-0.2873441E-04) number of electron 50.0000021 magnetization augmentation part 2.0404509 magnetization Broyden mixing: rms(total) = 0.54828E-02 rms(broyden)= 0.54821E-02 rms(prec ) = 0.77676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7783 5.1392 2.6447 2.4098 1.4603 1.0583 1.0583 1.0884 1.0884 0.9178 0.9178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2807.97232055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43448147 PAW double counting = 5756.47732018 -5695.03412800 entropy T*S EENTRO = 0.01900261 eigenvalues EBANDS = -563.78758884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40035555 eV energy without entropy = -90.41935816 energy(sigma->0) = -90.40668976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1475873E-02 (-0.1056931E-03) number of electron 50.0000021 magnetization augmentation part 2.0427459 magnetization Broyden mixing: rms(total) = 0.38626E-02 rms(broyden)= 0.38567E-02 rms(prec ) = 0.52767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8377 5.9656 2.8177 2.5326 1.7971 1.0244 1.0244 1.1277 1.1277 0.9552 0.9552 0.8865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2807.85760723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41608393 PAW double counting = 5749.49328745 -5688.04559781 entropy T*S EENTRO = 0.01896663 eigenvalues EBANDS = -563.88984196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40183142 eV energy without entropy = -90.42079806 energy(sigma->0) = -90.40815363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.5920635E-03 (-0.1204945E-04) number of electron 50.0000021 magnetization augmentation part 2.0425648 magnetization Broyden mixing: rms(total) = 0.29726E-02 rms(broyden)= 0.29725E-02 rms(prec ) = 0.37289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8311 6.2131 2.9382 2.3729 2.1403 1.0577 1.0577 1.1754 1.1754 0.9931 0.9931 0.9281 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2807.91228793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41603186 PAW double counting = 5751.34485908 -5689.89830509 entropy T*S EENTRO = 0.01899868 eigenvalues EBANDS = -563.83459766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40242349 eV energy without entropy = -90.42142216 energy(sigma->0) = -90.40875638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.3437769E-03 (-0.1210133E-04) number of electron 50.0000021 magnetization augmentation part 2.0422999 magnetization Broyden mixing: rms(total) = 0.93659E-03 rms(broyden)= 0.93438E-03 rms(prec ) = 0.13054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9553 7.1410 3.6065 2.5427 2.2639 1.6317 1.0721 1.0721 1.1622 1.1622 0.9859 0.9859 0.8965 0.8965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2807.87381061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41281675 PAW double counting = 5752.77812890 -5691.33130319 entropy T*S EENTRO = 0.01899198 eigenvalues EBANDS = -563.87046868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40276726 eV energy without entropy = -90.42175924 energy(sigma->0) = -90.40909792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.1599961E-03 (-0.3373672E-05) number of electron 50.0000021 magnetization augmentation part 2.0419072 magnetization Broyden mixing: rms(total) = 0.68468E-03 rms(broyden)= 0.68387E-03 rms(prec ) = 0.87903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9190 7.2429 3.9135 2.6244 2.2374 1.7222 1.0673 1.0673 1.1048 1.1048 1.0782 1.0782 0.9552 0.8352 0.8352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2807.91749243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41591227 PAW double counting = 5755.24544822 -5693.79940192 entropy T*S EENTRO = 0.01898433 eigenvalues EBANDS = -563.82925531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40292726 eV energy without entropy = -90.42191159 energy(sigma->0) = -90.40925537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3315486E-04 (-0.3453727E-06) number of electron 50.0000021 magnetization augmentation part 2.0418857 magnetization Broyden mixing: rms(total) = 0.63727E-03 rms(broyden)= 0.63722E-03 rms(prec ) = 0.79804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9807 7.4920 4.2008 2.5807 2.5807 1.7836 1.7836 1.0849 1.0849 1.1813 1.1813 1.0492 1.0492 0.9575 0.8503 0.8503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2807.90839508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41547333 PAW double counting = 5754.80694302 -5693.36080281 entropy T*S EENTRO = 0.01899642 eigenvalues EBANDS = -563.83805288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40296041 eV energy without entropy = -90.42195684 energy(sigma->0) = -90.40929256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.4716794E-04 (-0.1131507E-05) number of electron 50.0000021 magnetization augmentation part 2.0419660 magnetization Broyden mixing: rms(total) = 0.33269E-03 rms(broyden)= 0.33244E-03 rms(prec ) = 0.42573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9555 7.6087 4.4366 2.8740 2.8740 1.9857 1.6678 1.0759 1.0759 1.0683 1.0683 1.0797 1.0797 0.9232 0.8599 0.8050 0.8050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2807.88247968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41439010 PAW double counting = 5753.19549299 -5691.74907132 entropy T*S EENTRO = 0.01900429 eigenvalues EBANDS = -563.86322154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40300758 eV energy without entropy = -90.42201187 energy(sigma->0) = -90.40934234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3871679E-05 (-0.4509955E-06) number of electron 50.0000021 magnetization augmentation part 2.0419660 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.82772638 -Hartree energ DENC = -2807.88329121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41447445 PAW double counting = 5753.24309388 -5691.79663824 entropy T*S EENTRO = 0.01899359 eigenvalues EBANDS = -563.86252151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40301145 eV energy without entropy = -90.42200504 energy(sigma->0) = -90.40934265 -------------------------------------------------------------------------------------------------------- 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 -79.7115 2 -79.7123 3 -79.6169 4 -79.6533 5 -93.0707 6 -93.1202 7 -92.9559 8 -92.8681 9 -39.6292 10 -39.6103 11 -39.6618 12 -39.6598 13 -39.5969 14 -39.6376 15 -39.8089 16 -39.8241 17 -39.8709 18 -44.0273 E-fermi : -5.8039 XC(G=0): -2.6739 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2222 2.00000 2 -24.0299 2.00000 3 -23.6816 2.00000 4 -23.3519 2.00000 5 -14.1206 2.00000 6 -13.3641 2.00000 7 -12.6581 2.00000 8 -11.6407 2.00000 9 -10.5694 2.00000 10 -9.7216 2.00000 11 -9.4727 2.00000 12 -9.2775 2.00000 13 -9.0237 2.00000 14 -8.6490 2.00000 15 -8.4465 2.00000 16 -8.2054 2.00000 17 -7.9589 2.00000 18 -7.6707 2.00000 19 -7.1665 2.00000 20 -6.8299 2.00000 21 -6.7450 2.00000 22 -6.5527 2.00000 23 -6.4322 2.00008 24 -6.1677 2.02742 25 -5.9596 1.96876 26 -0.1226 0.00000 27 0.0858 0.00000 28 0.5231 0.00000 29 0.6025 0.00000 30 0.7182 0.00000 31 1.1122 0.00000 32 1.3997 0.00000 33 1.4830 0.00000 34 1.5484 0.00000 35 1.7149 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2227 2.00000 2 -24.0304 2.00000 3 -23.6821 2.00000 4 -23.3523 2.00000 5 -14.1208 2.00000 6 -13.3645 2.00000 7 -12.6586 2.00000 8 -11.6410 2.00000 9 -10.5691 2.00000 10 -9.7213 2.00000 11 -9.4753 2.00000 12 -9.2778 2.00000 13 -9.0233 2.00000 14 -8.6495 2.00000 15 -8.4467 2.00000 16 -8.2047 2.00000 17 -7.9597 2.00000 18 -7.6716 2.00000 19 -7.1690 2.00000 20 -6.8314 2.00000 21 -6.7455 2.00000 22 -6.5534 2.00000 23 -6.4352 2.00008 24 -6.1611 2.02994 25 -5.9660 1.98529 26 -0.0847 0.00000 27 0.1584 0.00000 28 0.5510 0.00000 29 0.6317 0.00000 30 0.7661 0.00000 31 0.8819 0.00000 32 1.2569 0.00000 33 1.4332 0.00000 34 1.6166 0.00000 35 1.7093 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 ----------------------------------------------------------------------------------------------- -.363E+02 0.154E+03 0.539E+02 0.373E+02 -.166E+03 -.605E+02 -.895E+00 0.121E+02 0.655E+01 -.667E-04 -.440E-03 0.709E-03 -.129E+02 -.429E+02 0.124E+03 -.327E+01 0.390E+02 -.135E+03 0.162E+02 0.403E+01 0.107E+02 0.664E-03 0.379E-03 -.553E-04 0.170E+02 0.714E+02 -.162E+03 -.694E+01 -.767E+02 0.178E+03 -.100E+02 0.537E+01 -.163E+02 0.172E-03 -.737E-03 0.723E-03 0.108E+03 -.149E+03 0.511E+02 -.141E+03 0.149E+03 -.708E+02 0.324E+02 -.315E+00 0.197E+02 -.629E-03 0.896E-03 -.174E-03 0.919E+02 0.146E+03 -.345E-01 -.947E+02 -.148E+03 -.144E+00 0.276E+01 0.253E+01 0.169E+00 -.118E-02 -.908E-04 0.159E-02 -.155E+03 0.640E+02 0.305E+02 0.159E+03 -.648E+02 -.304E+02 -.392E+01 0.718E+00 -.161E-01 0.154E-02 -.336E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4030114545 eV energy without entropy= -90.4220050414 energy(sigma->0) = -90.40934265 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.985 0.004 4.222 2 1.235 2.972 0.005 4.212 3 1.237 2.971 0.005 4.214 4 1.245 2.947 0.011 4.203 5 0.671 0.961 0.311 1.943 6 0.670 0.961 0.312 1.943 7 0.676 0.963 0.299 1.938 8 0.687 0.979 0.203 1.868 9 0.153 0.001 0.000 0.153 10 0.152 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 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.18 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 159.165 User time (sec): 158.357 System time (sec): 0.808 Elapsed time (sec): 159.372 Maximum memory used (kb): 896476. Average memory used (kb): N/A Minor page faults: 153351 Major page faults: 0 Voluntary context switches: 2910