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 2024.09.29 21:57:26 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 0.469 0.226 0.482- 5 1.64 6 1.64 2 0.542 0.469 0.398- 6 1.64 8 1.66 3 0.332 0.367 0.666- 7 1.62 5 1.64 4 0.362 0.602 0.558- 7 1.65 8 1.78 5 0.332 0.232 0.572- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.597 0.320 0.439- 12 1.49 11 1.50 2 1.64 1 1.64 7 0.291 0.522 0.684- 14 1.49 13 1.50 3 1.62 4 1.65 8 0.496 0.622 0.444- 17 1.48 16 1.54 2 1.66 4 1.78 9 0.329 0.112 0.659- 5 1.48 10 0.216 0.235 0.479- 5 1.49 11 0.665 0.246 0.328- 6 1.50 12 0.693 0.332 0.553- 6 1.49 13 0.142 0.521 0.701- 7 1.50 14 0.340 0.558 0.820- 7 1.49 15 0.354 0.793 0.421- 16 0.523 0.683 0.305- 8 1.54 17 0.593 0.683 0.537- 8 1.48 18 0.335 0.747 0.487- 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) 0.468727710 0.226286120 0.481786980 0.542457670 0.468963950 0.397899130 0.332363390 0.366874620 0.666306530 0.361509530 0.601527600 0.557634520 0.332182380 0.232475310 0.571953500 0.596780590 0.320116900 0.438759710 0.291102670 0.522437020 0.684182890 0.496207730 0.622134200 0.443643590 0.329327830 0.112314810 0.658942920 0.216000020 0.235398090 0.478979880 0.665019420 0.246177270 0.328094210 0.692503390 0.331553070 0.552859160 0.142009330 0.521436740 0.701305950 0.339918240 0.558485770 0.819826920 0.353575160 0.793041580 0.420658140 0.522669090 0.683004480 0.304514310 0.593159980 0.682997600 0.536714280 0.334571980 0.747292820 0.486995360 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) 0.46872771 0.22628612 0.48178698 0.54245767 0.46896395 0.39789913 0.33236339 0.36687462 0.66630653 0.36150953 0.60152760 0.55763452 0.33218238 0.23247531 0.57195350 0.59678059 0.32011690 0.43875971 0.29110267 0.52243702 0.68418289 0.49620773 0.62213420 0.44364359 0.32932783 0.11231481 0.65894292 0.21600002 0.23539809 0.47897988 0.66501942 0.24617727 0.32809421 0.69250339 0.33155307 0.55285916 0.14200933 0.52143674 0.70130595 0.33991824 0.55848577 0.81982692 0.35357516 0.79304158 0.42065814 0.52266909 0.68300448 0.30451431 0.59315998 0.68299760 0.53671428 0.33457198 0.74729282 0.48699536 position of ions in cartesian coordinates (Angst): 4.68727710 2.26286120 4.81786980 5.42457670 4.68963950 3.97899130 3.32363390 3.66874620 6.66306530 3.61509530 6.01527600 5.57634520 3.32182380 2.32475310 5.71953500 5.96780590 3.20116900 4.38759710 2.91102670 5.22437020 6.84182890 4.96207730 6.22134200 4.43643590 3.29327830 1.12314810 6.58942920 2.16000020 2.35398090 4.78979880 6.65019420 2.46177270 3.28094210 6.92503390 3.31553070 5.52859160 1.42009330 5.21436740 7.01305950 3.39918240 5.58485770 8.19826920 3.53575160 7.93041580 4.20658140 5.22669090 6.83004480 3.04514310 5.93159980 6.82997600 5.36714280 3.34571980 7.47292820 4.86995360 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1343 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 : 632 total energy-change (2. order) : 0.3721994E+03 (-0.1429792E+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 = 1120.03380523 -Hartree energ DENC = -2914.04090460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40154743 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00152531 eigenvalues EBANDS = -266.91832550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.19941523 eV energy without entropy = 372.20094054 energy(sigma->0) = 372.19992367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3679479E+03 (-0.3549533E+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 = 1120.03380523 -Hartree energ DENC = -2914.04090460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40154743 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00948553 eigenvalues EBANDS = -634.87727761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.25147396 eV energy without entropy = 4.24198843 energy(sigma->0) = 4.24831212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9941428E+02 (-0.9907589E+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 = 1120.03380523 -Hartree energ DENC = -2914.04090460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40154743 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01745383 eigenvalues EBANDS = -734.29952250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.16280263 eV energy without entropy = -95.18025646 energy(sigma->0) = -95.16862058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4304589E+01 (-0.4292460E+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 = 1120.03380523 -Hartree energ DENC = -2914.04090460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40154743 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02113471 eigenvalues EBANDS = -738.60779193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.46739118 eV energy without entropy = -99.48852589 energy(sigma->0) = -99.47443608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8435080E-01 (-0.8432729E-01) number of electron 50.0000069 magnetization augmentation part 2.6970870 magnetization Broyden mixing: rms(total) = 0.22359E+01 rms(broyden)= 0.22350E+01 rms(prec ) = 0.27431E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -2914.04090460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40154743 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02069645 eigenvalues EBANDS = -738.69170446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.55174197 eV energy without entropy = -99.57243842 energy(sigma->0) = -99.55864079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8608220E+01 (-0.3076629E+01) number of electron 50.0000059 magnetization augmentation part 2.1244059 magnetization Broyden mixing: rms(total) = 0.11600E+01 rms(broyden)= 0.11596E+01 rms(prec ) = 0.12927E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1751 1.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3015.81877462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.07033590 PAW double counting = 3105.24125562 -3043.59312577 entropy T*S EENTRO = 0.03046086 eigenvalues EBANDS = -633.54263031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94352189 eV energy without entropy = -90.97398276 energy(sigma->0) = -90.95367551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8296606E+00 (-0.1655715E+00) number of electron 50.0000058 magnetization augmentation part 2.0399430 magnetization Broyden mixing: rms(total) = 0.47591E+00 rms(broyden)= 0.47582E+00 rms(prec ) = 0.58068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 1.1027 1.4286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3041.33937344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10139220 PAW double counting = 4715.70785801 -4654.16101020 entropy T*S EENTRO = 0.03397502 eigenvalues EBANDS = -609.12565928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11386126 eV energy without entropy = -90.14783628 energy(sigma->0) = -90.12518627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3726981E+00 (-0.5156073E-01) number of electron 50.0000058 magnetization augmentation part 2.0548820 magnetization Broyden mixing: rms(total) = 0.17098E+00 rms(broyden)= 0.17097E+00 rms(prec ) = 0.23076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 2.1480 1.1037 1.1037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3057.52686494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35573659 PAW double counting = 5440.87414756 -5379.32872295 entropy T*S EENTRO = 0.02826389 eigenvalues EBANDS = -593.81267973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.74116316 eV energy without entropy = -89.76942705 energy(sigma->0) = -89.75058446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8605153E-01 (-0.1487937E-01) number of electron 50.0000058 magnetization augmentation part 2.0601828 magnetization Broyden mixing: rms(total) = 0.47838E-01 rms(broyden)= 0.47811E-01 rms(prec ) = 0.90782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 2.2637 1.0264 1.2129 1.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3073.04641396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30666866 PAW double counting = 5727.23963617 -5665.74177448 entropy T*S EENTRO = 0.02755608 eigenvalues EBANDS = -579.10974053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65511163 eV energy without entropy = -89.68266771 energy(sigma->0) = -89.66429699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9570885E-02 (-0.2298409E-02) number of electron 50.0000058 magnetization augmentation part 2.0519436 magnetization Broyden mixing: rms(total) = 0.28825E-01 rms(broyden)= 0.28815E-01 rms(prec ) = 0.59300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5343 2.2584 2.2584 0.9161 1.1194 1.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3079.80249592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57912035 PAW double counting = 5737.78735512 -5676.30258126 entropy T*S EENTRO = 0.02967174 eigenvalues EBANDS = -572.60556719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64554075 eV energy without entropy = -89.67521249 energy(sigma->0) = -89.65543133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.1828852E-02 (-0.1124134E-02) number of electron 50.0000058 magnetization augmentation part 2.0524939 magnetization Broyden mixing: rms(total) = 0.16453E-01 rms(broyden)= 0.16445E-01 rms(prec ) = 0.36762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 2.4108 2.1832 1.0226 1.0972 1.1917 1.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3084.09443725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66720868 PAW double counting = 5688.52358500 -5627.01282949 entropy T*S EENTRO = 0.03028231 eigenvalues EBANDS = -568.43013528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64736960 eV energy without entropy = -89.67765191 energy(sigma->0) = -89.65746370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.3222696E-02 (-0.4295545E-03) number of electron 50.0000058 magnetization augmentation part 2.0536332 magnetization Broyden mixing: rms(total) = 0.11369E-01 rms(broyden)= 0.11357E-01 rms(prec ) = 0.24660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 2.8691 2.4144 0.9290 1.1757 1.1757 1.0602 1.0602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3086.55083203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72277803 PAW double counting = 5678.81469225 -5617.29543785 entropy T*S EENTRO = 0.02963623 eigenvalues EBANDS = -566.04038535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65059230 eV energy without entropy = -89.68022853 energy(sigma->0) = -89.66047104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 689 total energy-change (2. order) :-0.2434336E-02 (-0.1658082E-03) number of electron 50.0000058 magnetization augmentation part 2.0551632 magnetization Broyden mixing: rms(total) = 0.99897E-02 rms(broyden)= 0.99865E-02 rms(prec ) = 0.17330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6050 3.1948 2.5569 1.9592 0.8786 1.0594 1.0594 1.0661 1.0661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3087.85878733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72460744 PAW double counting = 5663.61824919 -5602.08888256 entropy T*S EENTRO = 0.03011328 eigenvalues EBANDS = -564.74728308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65302663 eV energy without entropy = -89.68313992 energy(sigma->0) = -89.66306439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3481846E-02 (-0.1370398E-03) number of electron 50.0000058 magnetization augmentation part 2.0547746 magnetization Broyden mixing: rms(total) = 0.59024E-02 rms(broyden)= 0.58994E-02 rms(prec ) = 0.10167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7381 4.5525 2.6521 2.2000 1.1642 1.1642 1.0046 0.9092 0.9981 0.9981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3089.32311415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74988838 PAW double counting = 5674.59190313 -5613.06227540 entropy T*S EENTRO = 0.03027274 eigenvalues EBANDS = -563.31213960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65650848 eV energy without entropy = -89.68678122 energy(sigma->0) = -89.66659939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.2840702E-02 (-0.9073859E-04) number of electron 50.0000058 magnetization augmentation part 2.0523197 magnetization Broyden mixing: rms(total) = 0.44599E-02 rms(broyden)= 0.44553E-02 rms(prec ) = 0.65311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8131 5.4602 2.7282 2.1528 1.7123 0.9676 0.9676 1.0912 1.0912 0.9800 0.9800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3090.08840453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76337582 PAW double counting = 5679.86557559 -5618.34087808 entropy T*S EENTRO = 0.03031435 eigenvalues EBANDS = -562.55828875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65934918 eV energy without entropy = -89.68966353 energy(sigma->0) = -89.66945396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1857919E-02 (-0.3577706E-04) number of electron 50.0000058 magnetization augmentation part 2.0535658 magnetization Broyden mixing: rms(total) = 0.15179E-02 rms(broyden)= 0.15165E-02 rms(prec ) = 0.27174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8973 6.4762 2.9036 2.4886 1.8764 1.1351 1.1351 0.9601 0.9601 1.0850 0.9249 0.9249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3090.04482755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74836807 PAW double counting = 5674.21545370 -5612.68627055 entropy T*S EENTRO = 0.03030566 eigenvalues EBANDS = -562.59319285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66120710 eV energy without entropy = -89.69151276 energy(sigma->0) = -89.67130899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.8412346E-03 (-0.1056986E-04) number of electron 50.0000058 magnetization augmentation part 2.0539763 magnetization Broyden mixing: rms(total) = 0.10561E-02 rms(broyden)= 0.10552E-02 rms(prec ) = 0.17352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9050 6.8070 3.0416 2.5701 2.0239 1.3614 0.9648 0.9648 0.9145 1.0158 1.0158 1.0902 1.0902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3090.03484402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74713068 PAW double counting = 5674.75251797 -5613.22326007 entropy T*S EENTRO = 0.03029481 eigenvalues EBANDS = -562.60284412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66204833 eV energy without entropy = -89.69234314 energy(sigma->0) = -89.67214660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.4299978E-03 (-0.3932919E-05) number of electron 50.0000058 magnetization augmentation part 2.0537939 magnetization Broyden mixing: rms(total) = 0.70778E-03 rms(broyden)= 0.70747E-03 rms(prec ) = 0.10330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9728 7.3241 3.6089 2.6412 2.1675 1.6171 0.9723 0.9723 1.1199 1.1199 1.2069 0.9283 0.9843 0.9843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3090.02541368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74689501 PAW double counting = 5675.19686566 -5613.66811314 entropy T*S EENTRO = 0.03031545 eigenvalues EBANDS = -562.61198406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66247833 eV energy without entropy = -89.69279379 energy(sigma->0) = -89.67258348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1456403E-03 (-0.1011527E-05) number of electron 50.0000058 magnetization augmentation part 2.0536803 magnetization Broyden mixing: rms(total) = 0.22852E-03 rms(broyden)= 0.22823E-03 rms(prec ) = 0.39168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0436 7.6656 4.3911 2.6398 2.4377 1.8435 1.4187 0.9739 0.9739 1.1088 1.1088 1.1690 0.9769 0.9769 0.9251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3090.02293920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74689466 PAW double counting = 5675.60603487 -5614.07782908 entropy T*S EENTRO = 0.03031826 eigenvalues EBANDS = -562.61405990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66262397 eV energy without entropy = -89.69294223 energy(sigma->0) = -89.67273006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.6335396E-04 (-0.1105669E-05) number of electron 50.0000058 magnetization augmentation part 2.0536116 magnetization Broyden mixing: rms(total) = 0.27794E-03 rms(broyden)= 0.27763E-03 rms(prec ) = 0.36844E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9673 7.7134 4.5024 2.6677 2.4730 1.7970 0.9804 0.9804 1.1736 1.1736 1.1017 1.1017 1.1382 0.9125 0.8973 0.8973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3090.02150701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74688313 PAW double counting = 5675.53131532 -5614.00340021 entropy T*S EENTRO = 0.03032816 eigenvalues EBANDS = -562.61526314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66268733 eV energy without entropy = -89.69301548 energy(sigma->0) = -89.67279671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.8043516E-05 (-0.1295977E-06) number of electron 50.0000058 magnetization augmentation part 2.0536116 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.03380523 -Hartree energ DENC = -3090.01630905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74662044 PAW double counting = 5675.39762474 -5613.86963729 entropy T*S EENTRO = 0.03032278 eigenvalues EBANDS = -562.62027341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66269537 eV energy without entropy = -89.69301815 energy(sigma->0) = -89.67280296 -------------------------------------------------------------------------------------------------------- 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 -79.5690 2 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0.0000 band No. band energies occupation 1 -24.2214 2.00000 2 -23.7262 2.00000 3 -23.6153 2.00000 4 -23.0929 2.00000 5 -14.3166 2.00000 6 -13.0887 2.00000 7 -13.0438 2.00000 8 -11.2200 2.00000 9 -10.5378 2.00000 10 -10.0854 2.00000 11 -9.5239 2.00000 12 -9.1965 2.00000 13 -9.1668 2.00000 14 -8.9207 2.00000 15 -8.3900 2.00000 16 -8.3443 2.00000 17 -8.0140 2.00000 18 -7.3884 2.00000 19 -7.3616 2.00000 20 -7.0852 2.00000 21 -6.8005 2.00000 22 -6.3608 2.00001 23 -6.0555 2.01883 24 -5.9387 2.06599 25 -5.8100 1.93394 26 -0.4466 -0.00000 27 0.2296 0.00000 28 0.4705 0.00000 29 0.6039 0.00000 30 0.6405 0.00000 31 1.0088 0.00000 32 1.1525 0.00000 33 1.5268 0.00000 34 1.5476 0.00000 35 1.7294 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2213 2.00000 2 -23.7262 2.00000 3 -23.6154 2.00000 4 -23.0928 2.00000 5 -14.3154 2.00000 6 -13.0917 2.00000 7 -13.0444 2.00000 8 -11.2137 2.00000 9 -10.5310 2.00000 10 -10.0960 2.00000 11 -9.5301 2.00000 12 -9.1965 2.00000 13 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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.7543348 1.1012214 -7.0335215 -1.1971769 -0.3750281 4.2086956 in kB -7.6172874 1.7643520 -11.2689487 -1.9180897 -0.6008615 6.7430768 external PRESSURE = -5.7072947 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.824E-04 -.148E-03 -.406E+02 -.320E+02 -.209E+02 0.429E+02 0.335E+02 0.230E+02 -.213E+01 -.132E+01 -.206E+01 0.549E-04 0.957E-04 0.112E-03 0.257E+02 -.368E+02 0.784E+00 -.269E+02 0.364E+02 0.109E+01 0.130E+01 0.206E+01 -.338E+01 0.296E-04 -.994E-04 0.214E-03 ----------------------------------------------------------------------------------------------- 0.154E+02 -.154E+02 -.112E+02 -.142E-13 0.853E-13 0.777E-13 -.154E+02 0.155E+02 0.112E+02 -.673E-03 -.106E-02 -.842E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68728 2.26286 4.81787 0.183049 -0.090770 -0.059106 5.42458 4.68964 3.97899 -0.079498 0.181134 0.129817 3.32363 3.66875 6.66307 0.134064 -1.218576 -0.034403 3.61510 6.01528 5.57635 0.549421 -0.396997 -0.607469 3.32182 2.32475 5.71953 -0.076966 0.059979 0.128981 5.96781 3.20117 4.38760 0.046667 -0.387492 0.238653 2.91103 5.22437 6.84183 0.097613 -0.266493 0.239752 4.96208 6.22134 4.43644 0.117534 -0.818014 0.584044 3.29328 1.12315 6.58943 -0.009541 -0.019968 0.044499 2.16000 2.35398 4.78980 -0.073589 0.011867 -0.003470 6.65019 2.46177 3.28094 -0.160493 0.334972 -0.082655 6.92503 3.31553 5.52859 -0.051075 0.071243 0.037051 1.42009 5.21437 7.01306 0.053820 0.477114 -0.642314 3.39918 5.58486 8.19827 0.341211 0.434901 -0.145900 3.53575 7.93042 4.20658 -0.374043 -0.145080 0.860349 5.22669 6.83004 3.04514 -0.978166 0.007829 0.750312 5.93160 6.82998 5.36714 0.175285 0.176201 0.070093 3.34572 7.47293 4.86995 0.104707 1.588151 -1.508233 ----------------------------------------------------------------------------------- total drift: -0.009791 0.026976 -0.000678 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.6626953702 eV energy without entropy= -89.6930181523 energy(sigma->0) = -89.67280296 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.973 0.005 4.217 2 1.236 2.969 0.005 4.210 3 1.235 2.990 0.005 4.230 4 1.237 2.943 0.004 4.184 5 0.673 0.962 0.310 1.945 6 0.671 0.958 0.307 1.935 7 0.670 0.960 0.314 1.944 8 0.663 0.871 0.254 1.788 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.151 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.144 0.001 0.000 0.144 17 0.153 0.001 0.000 0.154 18 0.139 0.002 0.000 0.141 -------------------------------------------------- tot 9.12 15.63 1.20 25.96 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 154.109 User time (sec): 153.325 System time (sec): 0.784 Elapsed time (sec): 154.269 Maximum memory used (kb): 883696. Average memory used (kb): N/A Minor page faults: 175240 Major page faults: 0 Voluntary context switches: 2365