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 08:41:13 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 0.463 0.259 0.480- 5 1.64 6 1.64 2 0.555 0.478 0.350- 6 1.64 8 1.64 3 0.322 0.370 0.683- 5 1.64 7 1.65 4 0.272 0.633 0.622- 18 0.97 7 1.65 5 0.327 0.249 0.571- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.596 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.359- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.332 0.120 0.644- 5 1.48 10 0.209 0.258 0.482- 5 1.49 11 0.663 0.251 0.327- 6 1.48 12 0.683 0.371 0.542- 6 1.49 13 0.108 0.494 0.747- 7 1.48 14 0.321 0.546 0.861- 7 1.49 15 0.407 0.681 0.306- 8 1.49 16 0.649 0.706 0.280- 8 1.49 17 0.553 0.687 0.501- 8 1.50 18 0.358 0.676 0.615- 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) 0.462553600 0.259210230 0.479572280 0.554823090 0.477882540 0.349853810 0.321865280 0.369802450 0.682582600 0.271625210 0.633003630 0.622292980 0.327338880 0.249432280 0.571461190 0.595642200 0.338645880 0.426267270 0.254164050 0.511430020 0.732864000 0.540290360 0.641472070 0.359057430 0.331676590 0.119947180 0.643963130 0.208696350 0.258196820 0.482130740 0.662827640 0.251315320 0.327080490 0.682868330 0.371381220 0.542455040 0.107612530 0.494224010 0.746948090 0.321311380 0.546310750 0.860898500 0.406792260 0.681211870 0.306482540 0.648959240 0.705910380 0.280367300 0.552611280 0.687004370 0.501490030 0.358427630 0.676136680 0.615290480 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) 0.46255360 0.25921023 0.47957228 0.55482309 0.47788254 0.34985381 0.32186528 0.36980245 0.68258260 0.27162521 0.63300363 0.62229298 0.32733888 0.24943228 0.57146119 0.59564220 0.33864588 0.42626727 0.25416405 0.51143002 0.73286400 0.54029036 0.64147207 0.35905743 0.33167659 0.11994718 0.64396313 0.20869635 0.25819682 0.48213074 0.66282764 0.25131532 0.32708049 0.68286833 0.37138122 0.54245504 0.10761253 0.49422401 0.74694809 0.32131138 0.54631075 0.86089850 0.40679226 0.68121187 0.30648254 0.64895924 0.70591038 0.28036730 0.55261128 0.68700437 0.50149003 0.35842763 0.67613668 0.61529048 position of ions in cartesian coordinates (Angst): 4.62553600 2.59210230 4.79572280 5.54823090 4.77882540 3.49853810 3.21865280 3.69802450 6.82582600 2.71625210 6.33003630 6.22292980 3.27338880 2.49432280 5.71461190 5.95642200 3.38645880 4.26267270 2.54164050 5.11430020 7.32864000 5.40290360 6.41472070 3.59057430 3.31676590 1.19947180 6.43963130 2.08696350 2.58196820 4.82130740 6.62827640 2.51315320 3.27080490 6.82868330 3.71381220 5.42455040 1.07612530 4.94224010 7.46948090 3.21311380 5.46310750 8.60898500 4.06792260 6.81211870 3.06482540 6.48959240 7.05910380 2.80367300 5.52611280 6.87004370 5.01490030 3.58427630 6.76136680 6.15290480 -------------------------------------------------------------------------------------------------------- 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 4067 (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) : 0.3629640E+03 (-0.1433250E+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 = 838.64145601 -Hartree energ DENC = -2632.73808829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86912539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00931134 eigenvalues EBANDS = -275.54262547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.96399697 eV energy without entropy = 362.95468563 energy(sigma->0) = 362.96089319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 831 total energy-change (2. order) :-0.3597902E+03 (-0.3461275E+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 = 838.64145601 -Hartree energ DENC = -2632.73808829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86912539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00159003 eigenvalues EBANDS = -635.32505660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.17384452 eV energy without entropy = 3.17225449 energy(sigma->0) = 3.17331451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9876402E+02 (-0.9841394E+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 = 838.64145601 -Hartree energ DENC = -2632.73808829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86912539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02146936 eigenvalues EBANDS = -734.10896065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59018019 eV energy without entropy = -95.61164956 energy(sigma->0) = -95.59733665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4663102E+01 (-0.4650889E+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 = 838.64145601 -Hartree energ DENC = -2632.73808829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86912539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03060998 eigenvalues EBANDS = -738.78120322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25328214 eV energy without entropy = -100.28389212 energy(sigma->0) = -100.26348547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9139630E-01 (-0.9135640E-01) number of electron 50.0000124 magnetization augmentation part 2.6716081 magnetization Broyden mixing: rms(total) = 0.22250E+01 rms(broyden)= 0.22240E+01 rms(prec ) = 0.27351E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2632.73808829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86912539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03018890 eigenvalues EBANDS = -738.87217843 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34467844 eV energy without entropy = -100.37486733 energy(sigma->0) = -100.35474140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8637610E+01 (-0.3095120E+01) number of electron 50.0000105 magnetization augmentation part 2.1085570 magnetization Broyden mixing: rms(total) = 0.11708E+01 rms(broyden)= 0.11704E+01 rms(prec ) = 0.13033E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1685 1.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2735.83186333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64529679 PAW double counting = 3109.55059250 -3047.96692666 entropy T*S EENTRO = 0.02049588 eigenvalues EBANDS = -632.40127070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70706832 eV energy without entropy = -91.72756420 energy(sigma->0) = -91.71390028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8126307E+00 (-0.1831527E+00) number of electron 50.0000103 magnetization augmentation part 2.0215902 magnetization Broyden mixing: rms(total) = 0.48451E+00 rms(broyden)= 0.48444E+00 rms(prec ) = 0.59009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 1.1405 1.3848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2762.01041377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73940949 PAW double counting = 4742.22481637 -4680.75182431 entropy T*S EENTRO = 0.01872271 eigenvalues EBANDS = -607.39175534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89443764 eV energy without entropy = -90.91316035 energy(sigma->0) = -90.90067854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3790857E+00 (-0.5562812E-01) number of electron 50.0000103 magnetization augmentation part 2.0449648 magnetization Broyden mixing: rms(total) = 0.16794E+00 rms(broyden)= 0.16793E+00 rms(prec ) = 0.22758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.2063 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2776.90391104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97888464 PAW double counting = 5459.71274868 -5398.24138335 entropy T*S EENTRO = 0.01768343 eigenvalues EBANDS = -593.35598149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51535192 eV energy without entropy = -90.53303536 energy(sigma->0) = -90.52124640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8374084E-01 (-0.1353343E-01) number of electron 50.0000103 magnetization augmentation part 2.0481696 magnetization Broyden mixing: rms(total) = 0.42556E-01 rms(broyden)= 0.42533E-01 rms(prec ) = 0.83995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 2.3818 1.1083 1.1083 1.5150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2792.84213390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01287118 PAW double counting = 5772.11429262 -5710.69897807 entropy T*S EENTRO = 0.01708423 eigenvalues EBANDS = -578.31135434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43161108 eV energy without entropy = -90.44869532 energy(sigma->0) = -90.43730583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4838813E-02 (-0.4578285E-02) number of electron 50.0000103 magnetization augmentation part 2.0370902 magnetization Broyden mixing: rms(total) = 0.31695E-01 rms(broyden)= 0.31682E-01 rms(prec ) = 0.53462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 2.2915 2.2915 0.9116 1.1187 1.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2801.56673234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38366904 PAW double counting = 5809.81634910 -5748.41497896 entropy T*S EENTRO = 0.01684199 eigenvalues EBANDS = -569.93852831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42677227 eV energy without entropy = -90.44361426 energy(sigma->0) = -90.43238627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3837017E-02 (-0.6572788E-03) number of electron 50.0000103 magnetization augmentation part 2.0394788 magnetization Broyden mixing: rms(total) = 0.13625E-01 rms(broyden)= 0.13623E-01 rms(prec ) = 0.31842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5493 2.6739 1.9539 1.0337 1.1680 1.2333 1.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2802.44248105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33026246 PAW double counting = 5757.01556725 -5695.58095158 entropy T*S EENTRO = 0.01653015 eigenvalues EBANDS = -569.04614372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43060929 eV energy without entropy = -90.44713944 energy(sigma->0) = -90.43611934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3600971E-02 (-0.7106283E-03) number of electron 50.0000103 magnetization augmentation part 2.0442055 magnetization Broyden mixing: rms(total) = 0.13152E-01 rms(broyden)= 0.13141E-01 rms(prec ) = 0.23112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5141 2.6055 2.6055 0.9521 1.1229 1.1229 1.0949 1.0949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2804.77311585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39774385 PAW double counting = 5754.53202429 -5693.08431073 entropy T*S EENTRO = 0.01613130 eigenvalues EBANDS = -566.79929031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43421026 eV energy without entropy = -90.45034156 energy(sigma->0) = -90.43958736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.2559830E-02 (-0.1633027E-03) number of electron 50.0000103 magnetization augmentation part 2.0425395 magnetization Broyden mixing: rms(total) = 0.74188E-02 rms(broyden)= 0.74174E-02 rms(prec ) = 0.14453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6451 3.3055 2.5687 2.0021 0.9275 1.0879 1.0879 1.0905 1.0905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2805.68868598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38955909 PAW double counting = 5737.55095281 -5676.10202624 entropy T*S EENTRO = 0.01616077 eigenvalues EBANDS = -565.87933773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43677009 eV energy without entropy = -90.45293085 energy(sigma->0) = -90.44215701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3029887E-02 (-0.1301918E-03) number of electron 50.0000103 magnetization augmentation part 2.0412952 magnetization Broyden mixing: rms(total) = 0.59106E-02 rms(broyden)= 0.59076E-02 rms(prec ) = 0.92326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7170 4.4222 2.4679 2.3667 1.1400 1.1400 1.0551 0.8999 0.9804 0.9804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2807.07236218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42180872 PAW double counting = 5746.26939624 -5684.82085738 entropy T*S EENTRO = 0.01604895 eigenvalues EBANDS = -564.53044152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43979998 eV energy without entropy = -90.45584893 energy(sigma->0) = -90.44514963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1936964E-02 (-0.3708990E-04) number of electron 50.0000103 magnetization augmentation part 2.0401850 magnetization Broyden mixing: rms(total) = 0.47470E-02 rms(broyden)= 0.47458E-02 rms(prec ) = 0.69240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7719 5.1425 2.6253 2.3976 1.4283 1.0717 1.0717 1.0729 1.0729 0.9179 0.9179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2807.61201384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43733910 PAW double counting = 5751.37595409 -5689.93061854 entropy T*S EENTRO = 0.01594797 eigenvalues EBANDS = -564.00495293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44173694 eV energy without entropy = -90.45768491 energy(sigma->0) = -90.44705293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1465012E-02 (-0.8450787E-04) number of electron 50.0000103 magnetization augmentation part 2.0422182 magnetization Broyden mixing: rms(total) = 0.34961E-02 rms(broyden)= 0.34916E-02 rms(prec ) = 0.48558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8845 6.1284 3.0181 2.5607 1.8596 1.0194 1.0194 1.1286 1.1286 1.0440 0.9432 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2807.52911344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42180370 PAW double counting = 5745.66785324 -5684.21790666 entropy T*S EENTRO = 0.01589368 eigenvalues EBANDS = -564.07833969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44320195 eV energy without entropy = -90.45909563 energy(sigma->0) = -90.44849985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7167370E-03 (-0.1219869E-04) number of electron 50.0000103 magnetization augmentation part 2.0422540 magnetization Broyden mixing: rms(total) = 0.27764E-02 rms(broyden)= 0.27762E-02 rms(prec ) = 0.35031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8830 6.5509 3.1329 2.4920 2.1758 1.0368 1.0368 1.1424 1.1424 1.0600 0.8976 0.9642 0.9642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2807.56707770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42015172 PAW double counting = 5746.97903617 -5685.52918501 entropy T*S EENTRO = 0.01592563 eigenvalues EBANDS = -564.03937671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44391869 eV energy without entropy = -90.45984432 energy(sigma->0) = -90.44922723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2747609E-03 (-0.1170233E-04) number of electron 50.0000103 magnetization augmentation part 2.0419358 magnetization Broyden mixing: rms(total) = 0.96588E-03 rms(broyden)= 0.96370E-03 rms(prec ) = 0.12994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9505 7.0038 3.5312 2.4745 2.4745 1.7076 1.0536 1.0536 1.1521 1.1521 0.9974 0.9974 0.8797 0.8797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2807.53791279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41800548 PAW double counting = 5747.81443514 -5686.36435804 entropy T*S EENTRO = 0.01593554 eigenvalues EBANDS = -564.06690598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44419345 eV energy without entropy = -90.46012899 energy(sigma->0) = -90.44950530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.1567220E-03 (-0.3259604E-05) number of electron 50.0000103 magnetization augmentation part 2.0415578 magnetization Broyden mixing: rms(total) = 0.64261E-03 rms(broyden)= 0.64195E-03 rms(prec ) = 0.80281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9523 7.2539 4.0789 2.7125 2.2457 1.8805 1.0376 1.0376 1.1355 1.1355 1.0807 1.0807 0.9653 0.8437 0.8437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2807.56581278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42035034 PAW double counting = 5749.78095669 -5688.33158798 entropy T*S EENTRO = 0.01592591 eigenvalues EBANDS = -564.04078955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44435017 eV energy without entropy = -90.46027608 energy(sigma->0) = -90.44965881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2989451E-04 (-0.5564892E-06) number of electron 50.0000103 magnetization augmentation part 2.0414786 magnetization Broyden mixing: rms(total) = 0.80960E-03 rms(broyden)= 0.80951E-03 rms(prec ) = 0.99119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9575 7.5594 4.2101 2.5743 2.1067 2.1067 1.5757 1.0631 1.0631 1.1697 1.1697 1.0863 1.0863 0.8861 0.8524 0.8524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2807.57267366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42089133 PAW double counting = 5749.88442204 -5688.43520695 entropy T*S EENTRO = 0.01593486 eigenvalues EBANDS = -564.03435490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44438007 eV energy without entropy = -90.46031493 energy(sigma->0) = -90.44969169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.3085614E-04 (-0.5628697E-06) number of electron 50.0000103 magnetization augmentation part 2.0415124 magnetization Broyden mixing: rms(total) = 0.47801E-03 rms(broyden)= 0.47793E-03 rms(prec ) = 0.60996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9529 7.6494 4.5408 2.7672 2.7672 2.1262 1.5470 1.0482 1.0482 1.0665 1.0665 1.0820 1.0820 0.8656 0.8656 0.9050 0.8181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2807.55706281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42021796 PAW double counting = 5748.55784350 -5687.10863766 entropy T*S EENTRO = 0.01593378 eigenvalues EBANDS = -564.04931290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44441092 eV energy without entropy = -90.46034470 energy(sigma->0) = -90.44972218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9346811E-05 (-0.5384855E-06) number of electron 50.0000103 magnetization augmentation part 2.0415124 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.64145601 -Hartree energ DENC = -2807.54773239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41973491 PAW double counting = 5748.25738329 -5686.80802926 entropy T*S EENTRO = 0.01592673 eigenvalues EBANDS = -564.05831075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44442027 eV energy without entropy = -90.46034700 energy(sigma->0) = -90.44972918 -------------------------------------------------------------------------------------------------------- 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 -79.6954 2 -79.7286 3 -79.6519 4 -79.6279 5 -93.0837 6 -93.1176 7 -92.9686 8 -92.8789 9 -39.6242 10 -39.6166 11 -39.6690 12 -39.6548 13 -39.6350 14 -39.6222 15 -39.7917 16 -39.8149 17 -39.9412 18 -43.9048 E-fermi : -5.8112 XC(G=0): -2.6570 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2090 2.00000 2 -24.0246 2.00000 3 -23.6882 2.00000 4 -23.3540 2.00000 5 -14.1208 2.00000 6 -13.3900 2.00000 7 -12.6458 2.00000 8 -11.6071 2.00000 9 -10.6009 2.00000 10 -9.7263 2.00000 11 -9.4668 2.00000 12 -9.2728 2.00000 13 -9.0564 2.00000 14 -8.6222 2.00000 15 -8.4613 2.00000 16 -8.2205 2.00000 17 -7.9217 2.00000 18 -7.7440 2.00000 19 -7.1638 2.00000 20 -6.8687 2.00000 21 -6.7293 2.00000 22 -6.5662 2.00000 23 -6.3593 2.00074 24 -6.2237 2.01301 25 -5.9739 1.98672 26 -0.0245 0.00000 27 0.0379 0.00000 28 0.5485 0.00000 29 0.6682 0.00000 30 0.7180 0.00000 31 1.0954 0.00000 32 1.3813 0.00000 33 1.5042 0.00000 34 1.6293 0.00000 35 1.6595 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2096 2.00000 2 -24.0251 2.00000 3 -23.6886 2.00000 4 -23.3544 2.00000 5 -14.1210 2.00000 6 -13.3903 2.00000 7 -12.6464 2.00000 8 -11.6074 2.00000 9 -10.6004 2.00000 10 -9.7262 2.00000 11 -9.4693 2.00000 12 -9.2731 2.00000 13 -9.0561 2.00000 14 -8.6226 2.00000 15 -8.4613 2.00000 16 -8.2202 2.00000 17 -7.9228 2.00000 18 -7.7449 2.00000 19 -7.1660 2.00000 20 -6.8703 2.00000 21 -6.7299 2.00000 22 -6.5673 2.00000 23 -6.3624 2.00069 24 -6.2175 2.01442 25 -5.9796 1.99992 26 0.0282 0.00000 27 0.1051 0.00000 28 0.5805 0.00000 29 0.6796 0.00000 30 0.7828 0.00000 31 0.9447 0.00000 32 1.2377 0.00000 33 1.4335 0.00000 34 1.6471 0.00000 35 1.6896 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 ----------------------------------------------------------------------------------------------- -.271E+02 0.161E+03 0.560E+02 0.277E+02 -.175E+03 -.638E+02 -.461E+00 0.139E+02 0.774E+01 -.366E-03 -.119E-02 0.122E-03 -.508E+02 -.342E+02 0.143E+03 0.457E+02 0.288E+02 -.160E+03 0.507E+01 0.542E+01 0.173E+02 0.629E-03 0.396E-03 -.124E-02 0.139E+02 0.623E+02 -.142E+03 -.203E+01 -.659E+02 0.154E+03 -.118E+02 0.366E+01 -.125E+02 -.255E-03 -.244E-03 0.426E-03 0.101E+03 -.159E+03 0.342E+02 -.134E+03 0.166E+03 -.528E+02 0.328E+02 -.627E+01 0.186E+02 -.132E-02 0.990E-03 -.578E-04 0.105E+03 0.136E+03 0.179E+01 -.108E+03 -.138E+03 -.203E+01 0.288E+01 0.237E+01 0.226E+00 -.411E-03 -.714E-03 0.686E-04 -.156E+03 0.666E+02 0.157E+02 0.159E+03 -.675E+02 -.151E+02 -.372E+01 0.834E+00 -.569E+00 0.427E-03 0.378E-04 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(eV) --------------------------------------------------- free energy TOTEN = -90.4444202690 eV energy without entropy= -90.4603469959 energy(sigma->0) = -90.44972918 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.981 0.005 4.220 2 1.234 2.976 0.005 4.215 3 1.236 2.975 0.005 4.215 4 1.246 2.944 0.011 4.200 5 0.671 0.960 0.311 1.942 6 0.671 0.959 0.310 1.940 7 0.675 0.963 0.300 1.937 8 0.687 0.979 0.205 1.871 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 0.153 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 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 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): 159.205 User time (sec): 158.505 System time (sec): 0.700 Elapsed time (sec): 159.315 Maximum memory used (kb): 887676. Average memory used (kb): N/A Minor page faults: 161799 Major page faults: 0 Voluntary context switches: 2075