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 08:44:02 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 0.473 0.242 0.491- 6 1.63 5 1.64 2 0.579 0.486 0.505- 6 1.64 8 1.65 3 0.276 0.354 0.639- 5 1.64 7 1.64 4 0.328 0.578 0.506- 7 1.66 8 1.75 5 0.327 0.219 0.562- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.608 0.329 0.466- 11 1.48 12 1.48 1 1.63 2 1.64 7 0.280 0.517 0.653- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.491 0.615 0.453- 16 1.48 17 1.52 2 1.65 4 1.75 9 0.339 0.112 0.666- 5 1.49 10 0.231 0.183 0.454- 5 1.49 11 0.646 0.323 0.323- 6 1.48 12 0.716 0.281 0.556- 6 1.48 13 0.146 0.553 0.708- 7 1.50 14 0.383 0.570 0.747- 7 1.49 15 0.392 0.801 0.518- 16 0.474 0.628 0.306- 8 1.48 17 0.594 0.721 0.486- 8 1.52 18 0.329 0.761 0.491- 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) 0.472750910 0.241802600 0.491154770 0.579048390 0.485778790 0.505224390 0.275732460 0.354085780 0.639043480 0.327780360 0.578163170 0.505807150 0.326935200 0.218582480 0.562496780 0.608439050 0.329313230 0.466297450 0.280232730 0.517401320 0.652634600 0.490662670 0.614620520 0.453448150 0.338637700 0.112125790 0.666398290 0.230570890 0.182717390 0.454000500 0.645559990 0.323387050 0.323028710 0.716359040 0.280981540 0.555730940 0.145658830 0.553113790 0.707978160 0.382885150 0.569641850 0.746665230 0.392048380 0.800732040 0.517532740 0.473922170 0.627610830 0.306497900 0.593992120 0.721125310 0.485665920 0.328869960 0.761334540 0.491453090 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) 0.47275091 0.24180260 0.49115477 0.57904839 0.48577879 0.50522439 0.27573246 0.35408578 0.63904348 0.32778036 0.57816317 0.50580715 0.32693520 0.21858248 0.56249678 0.60843905 0.32931323 0.46629745 0.28023273 0.51740132 0.65263460 0.49066267 0.61462052 0.45344815 0.33863770 0.11212579 0.66639829 0.23057089 0.18271739 0.45400050 0.64555999 0.32338705 0.32302871 0.71635904 0.28098154 0.55573094 0.14565883 0.55311379 0.70797816 0.38288515 0.56964185 0.74666523 0.39204838 0.80073204 0.51753274 0.47392217 0.62761083 0.30649790 0.59399212 0.72112531 0.48566592 0.32886996 0.76133454 0.49145309 position of ions in cartesian coordinates (Angst): 4.72750910 2.41802600 4.91154770 5.79048390 4.85778790 5.05224390 2.75732460 3.54085780 6.39043480 3.27780360 5.78163170 5.05807150 3.26935200 2.18582480 5.62496780 6.08439050 3.29313230 4.66297450 2.80232730 5.17401320 6.52634600 4.90662670 6.14620520 4.53448150 3.38637700 1.12125790 6.66398290 2.30570890 1.82717390 4.54000500 6.45559990 3.23387050 3.23028710 7.16359040 2.80981540 5.55730940 1.45658830 5.53113790 7.07978160 3.82885150 5.69641850 7.46665230 3.92048380 8.00732040 5.17532740 4.73922170 6.27610830 3.06497900 5.93992120 7.21125310 4.85665920 3.28869960 7.61334540 4.91453090 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1338 Maximum index for augmentation-charges 4066 (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) : 0.3737139E+03 (-0.1431606E+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 = 1168.61429533 -Hartree energ DENC = -2961.17547898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51424116 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00142791 eigenvalues EBANDS = -266.96257476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.71387282 eV energy without entropy = 373.71530073 energy(sigma->0) = 373.71434879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3685256E+03 (-0.3560878E+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 = 1168.61429533 -Hartree energ DENC = -2961.17547898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51424116 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00240633 eigenvalues EBANDS = -635.49203278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.18824905 eV energy without entropy = 5.18584272 energy(sigma->0) = 5.18744694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1002408E+03 (-0.9985365E+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 = 1168.61429533 -Hartree energ DENC = -2961.17547898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51424116 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02135128 eigenvalues EBANDS = -735.75176543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.05253865 eV energy without entropy = -95.07388993 energy(sigma->0) = -95.05965575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4731824E+01 (-0.4717670E+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 = 1168.61429533 -Hartree energ DENC = -2961.17547898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51424116 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03120815 eigenvalues EBANDS = -740.49344599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.78436234 eV energy without entropy = -99.81557049 energy(sigma->0) = -99.79476506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9889123E-01 (-0.9884477E-01) number of electron 49.9999940 magnetization augmentation part 2.6843189 magnetization Broyden mixing: rms(total) = 0.22417E+01 rms(broyden)= 0.22408E+01 rms(prec ) = 0.27442E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -2961.17547898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51424116 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03091779 eigenvalues EBANDS = -740.59204686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.88325357 eV energy without entropy = -99.91417136 energy(sigma->0) = -99.89355950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8528000E+01 (-0.3008817E+01) number of electron 49.9999950 magnetization augmentation part 2.1166104 magnetization Broyden mixing: rms(total) = 0.11715E+01 rms(broyden)= 0.11712E+01 rms(prec ) = 0.13025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1848 1.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3062.46328488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.17871872 PAW double counting = 3119.50053197 -3057.84450961 entropy T*S EENTRO = 0.01591178 eigenvalues EBANDS = -635.99206837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35525387 eV energy without entropy = -91.37116565 energy(sigma->0) = -91.36055780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8133067E+00 (-0.1748731E+00) number of electron 49.9999950 magnetization augmentation part 2.0264778 magnetization Broyden mixing: rms(total) = 0.47983E+00 rms(broyden)= 0.47975E+00 rms(prec ) = 0.58509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 1.1223 1.4048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3088.91238662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25323542 PAW double counting = 4778.95419181 -4717.40845792 entropy T*S EENTRO = 0.01433283 eigenvalues EBANDS = -610.69230920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54194716 eV energy without entropy = -90.55627999 energy(sigma->0) = -90.54672477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3729676E+00 (-0.5476507E-01) number of electron 49.9999950 magnetization augmentation part 2.0495241 magnetization Broyden mixing: rms(total) = 0.16910E+00 rms(broyden)= 0.16909E+00 rms(prec ) = 0.23083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 2.1825 1.1059 1.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3104.31815759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46264569 PAW double counting = 5491.26047865 -5429.70554422 entropy T*S EENTRO = 0.01318963 eigenvalues EBANDS = -596.13103825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16897956 eV energy without entropy = -90.18216919 energy(sigma->0) = -90.17337610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9162110E-01 (-0.1303477E-01) number of electron 49.9999950 magnetization augmentation part 2.0498891 magnetization Broyden mixing: rms(total) = 0.43311E-01 rms(broyden)= 0.43292E-01 rms(prec ) = 0.87623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 2.3678 1.0829 1.0829 1.4868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3120.94504420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47486220 PAW double counting = 5788.48261927 -5726.98250510 entropy T*S EENTRO = 0.01315116 eigenvalues EBANDS = -580.36988833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07735846 eV energy without entropy = -90.09050963 energy(sigma->0) = -90.08174218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.9718510E-02 (-0.3368118E-02) number of electron 49.9999951 magnetization augmentation part 2.0417362 magnetization Broyden mixing: rms(total) = 0.28709E-01 rms(broyden)= 0.28700E-01 rms(prec ) = 0.55782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6635 2.5114 2.5114 0.9726 1.1610 1.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3129.30265552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80103107 PAW double counting = 5804.28514562 -5742.79516013 entropy T*S EENTRO = 0.01327176 eigenvalues EBANDS = -572.31871928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06763995 eV energy without entropy = -90.08091171 energy(sigma->0) = -90.07206387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4115812E-02 (-0.1243356E-02) number of electron 49.9999950 magnetization augmentation part 2.0489285 magnetization Broyden mixing: rms(total) = 0.18597E-01 rms(broyden)= 0.18587E-01 rms(prec ) = 0.33982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 2.6237 2.1151 1.0655 1.1441 1.1358 1.1358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3132.46985110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78337271 PAW double counting = 5722.77741555 -5661.24365475 entropy T*S EENTRO = 0.01326712 eigenvalues EBANDS = -569.18175181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07175576 eV energy without entropy = -90.08502288 energy(sigma->0) = -90.07617814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1138254E-02 (-0.3897171E-03) number of electron 49.9999950 magnetization augmentation part 2.0445322 magnetization Broyden mixing: rms(total) = 0.94830E-02 rms(broyden)= 0.94780E-02 rms(prec ) = 0.22697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6243 3.0255 2.5017 0.9372 1.3553 1.3553 1.0976 1.0976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3134.75429032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88306307 PAW double counting = 5750.84833602 -5689.32421856 entropy T*S EENTRO = 0.01332519 eigenvalues EBANDS = -566.98855593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07289402 eV energy without entropy = -90.08621920 energy(sigma->0) = -90.07733575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.4594342E-02 (-0.3307990E-03) number of electron 49.9999950 magnetization augmentation part 2.0459642 magnetization Broyden mixing: rms(total) = 0.91497E-02 rms(broyden)= 0.91445E-02 rms(prec ) = 0.14774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6278 3.3364 2.3003 2.3003 1.1300 1.1300 0.9396 0.9429 0.9429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3136.58614162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87919066 PAW double counting = 5733.44586018 -5671.90470294 entropy T*S EENTRO = 0.01336054 eigenvalues EBANDS = -565.17450172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07748836 eV energy without entropy = -90.09084890 energy(sigma->0) = -90.08194187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1707123E-02 (-0.4621875E-04) number of electron 49.9999950 magnetization augmentation part 2.0454359 magnetization Broyden mixing: rms(total) = 0.46063E-02 rms(broyden)= 0.46054E-02 rms(prec ) = 0.88511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7674 4.6300 2.6469 2.1531 0.9485 1.0323 1.1103 1.1103 1.1375 1.1375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3137.34255347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89853665 PAW double counting = 5739.81722331 -5678.27844943 entropy T*S EENTRO = 0.01333300 eigenvalues EBANDS = -564.43673207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07919548 eV energy without entropy = -90.09252848 energy(sigma->0) = -90.08363982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.3282300E-02 (-0.1009906E-03) number of electron 49.9999950 magnetization augmentation part 2.0446976 magnetization Broyden mixing: rms(total) = 0.42094E-02 rms(broyden)= 0.42047E-02 rms(prec ) = 0.63628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8631 5.7505 2.7715 2.2796 1.6492 0.9396 0.9396 1.0940 1.0940 1.0564 1.0564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3137.92036983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90109687 PAW double counting = 5742.15960851 -5680.62277843 entropy T*S EENTRO = 0.01331733 eigenvalues EBANDS = -563.86279875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08247778 eV energy without entropy = -90.09579511 energy(sigma->0) = -90.08691689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 925 total energy-change (2. order) :-0.1752773E-02 (-0.2915029E-04) number of electron 49.9999950 magnetization augmentation part 2.0445224 magnetization Broyden mixing: rms(total) = 0.20464E-02 rms(broyden)= 0.20454E-02 rms(prec ) = 0.31128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8892 6.3005 2.8138 2.5695 1.8245 1.0731 1.0731 1.0934 1.0934 1.0343 1.0343 0.8715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3138.07691932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90120326 PAW double counting = 5744.49202250 -5682.95588634 entropy T*S EENTRO = 0.01334140 eigenvalues EBANDS = -563.70743859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08423056 eV energy without entropy = -90.09757196 energy(sigma->0) = -90.08867769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.8692935E-03 (-0.1387800E-04) number of electron 49.9999950 magnetization augmentation part 2.0448068 magnetization Broyden mixing: rms(total) = 0.14384E-02 rms(broyden)= 0.14374E-02 rms(prec ) = 0.20532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9714 7.0842 3.3848 2.5648 2.1089 1.0363 1.0363 1.3868 1.1089 1.1089 0.9132 0.9620 0.9620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3138.05668516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89744002 PAW double counting = 5743.62244516 -5682.08617926 entropy T*S EENTRO = 0.01334157 eigenvalues EBANDS = -563.72490870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08509985 eV energy without entropy = -90.09844142 energy(sigma->0) = -90.08954704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) :-0.4256833E-03 (-0.4988667E-05) number of electron 49.9999950 magnetization augmentation part 2.0450907 magnetization Broyden mixing: rms(total) = 0.12312E-02 rms(broyden)= 0.12309E-02 rms(prec ) = 0.16059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9751 7.3263 3.8141 2.6424 2.1885 1.6053 1.0556 1.0556 0.9104 0.9104 1.0790 1.0790 1.0052 1.0052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3137.96627392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89184917 PAW double counting = 5741.67432625 -5680.13737381 entropy T*S EENTRO = 0.01333845 eigenvalues EBANDS = -563.81083820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08552553 eV energy without entropy = -90.09886398 energy(sigma->0) = -90.08997168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1186711E-03 (-0.1772094E-05) number of electron 49.9999950 magnetization augmentation part 2.0450721 magnetization Broyden mixing: rms(total) = 0.47694E-03 rms(broyden)= 0.47639E-03 rms(prec ) = 0.63290E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0016 7.6828 4.0456 2.6424 2.4182 1.0754 1.0754 1.5862 1.1652 1.1652 1.2689 1.0164 1.0164 0.8965 0.9677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3137.96816029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89226872 PAW double counting = 5742.04378411 -5680.50709677 entropy T*S EENTRO = 0.01333464 eigenvalues EBANDS = -563.80922113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08564420 eV energy without entropy = -90.09897885 energy(sigma->0) = -90.09008908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.7844861E-04 (-0.1568187E-05) number of electron 49.9999950 magnetization augmentation part 2.0449373 magnetization Broyden mixing: rms(total) = 0.34967E-03 rms(broyden)= 0.34935E-03 rms(prec ) = 0.45517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9999 7.7907 4.5272 2.8036 2.5283 1.8466 1.0720 1.0720 1.3657 1.1222 1.1222 0.9998 0.9998 0.9359 0.9065 0.9065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3137.97251553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89291220 PAW double counting = 5742.54463566 -5681.00810523 entropy T*S EENTRO = 0.01333509 eigenvalues EBANDS = -563.80543137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08572265 eV energy without entropy = -90.09905775 energy(sigma->0) = -90.09016768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2006796E-04 (-0.2712326E-06) number of electron 49.9999950 magnetization augmentation part 2.0449172 magnetization Broyden mixing: rms(total) = 0.32194E-03 rms(broyden)= 0.32192E-03 rms(prec ) = 0.40670E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0077 7.8950 4.7294 2.7149 2.7149 1.9365 1.5221 1.2673 1.2673 1.0896 1.0896 1.1053 1.1053 0.9513 0.9513 0.9257 0.8577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3137.96706981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89270579 PAW double counting = 5742.47820420 -5680.94159973 entropy T*S EENTRO = 0.01333468 eigenvalues EBANDS = -563.81076438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08574272 eV energy without entropy = -90.09907740 energy(sigma->0) = -90.09018761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.1061747E-04 (-0.2271670E-06) number of electron 49.9999950 magnetization augmentation part 2.0449430 magnetization Broyden mixing: rms(total) = 0.92841E-04 rms(broyden)= 0.92640E-04 rms(prec ) = 0.12542E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9973 7.9848 4.9316 3.0685 2.6826 2.1769 1.7512 1.1787 1.1787 1.0830 1.0830 1.0916 1.0916 1.0258 1.0258 0.9237 0.8386 0.8386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3137.96419847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89254551 PAW double counting = 5742.29934773 -5680.76263986 entropy T*S EENTRO = 0.01333467 eigenvalues EBANDS = -563.81358943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08575334 eV energy without entropy = -90.09908800 energy(sigma->0) = -90.09019823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.2820434E-05 (-0.1096492E-06) number of electron 49.9999950 magnetization augmentation part 2.0449430 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.61429533 -Hartree energ DENC = -3137.96844170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89276052 PAW double counting = 5742.32844732 -5680.79176542 entropy T*S EENTRO = 0.01333516 eigenvalues EBANDS = -563.80953857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08575616 eV energy without entropy = -90.09909132 energy(sigma->0) = -90.09020121 -------------------------------------------------------------------------------------------------------- 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 -79.6695 2 -79.6380 3 -79.6470 4 -79.4977 5 -93.1056 6 -93.0624 7 -93.1189 8 -93.4389 9 -39.6087 10 -39.5813 11 -39.7072 12 -39.6834 13 -39.7586 14 -39.5839 15 -40.6502 16 -39.7206 17 -39.6870 18 -40.9847 E-fermi : -5.6549 XC(G=0): -2.5624 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2766 2.00000 2 -23.7512 2.00000 3 -23.6427 2.00000 4 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0.356E+01 0.685E+01 0.361E+01 -.242E-03 0.258E-04 -.563E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72751 2.41803 4.91155 -0.050294 -0.295537 -0.049361 5.79048 4.85779 5.05224 0.079301 -0.078199 -0.111921 2.75732 3.54086 6.39043 -0.021583 -0.054244 0.245088 3.27780 5.78163 5.05807 1.037915 -0.263319 -0.144785 3.26935 2.18582 5.62497 -0.015263 -0.072813 -0.052499 6.08439 3.29313 4.66297 -0.040780 0.005933 0.129018 2.80233 5.17401 6.52635 0.210303 -0.211411 0.068328 4.90663 6.14621 4.53448 -0.501051 -0.440075 -0.062893 3.38638 1.12126 6.66398 0.000560 0.013827 -0.105371 2.30571 1.82717 4.54000 0.042195 0.007957 0.137318 6.45560 3.23387 3.23029 0.029725 -0.127925 -0.129058 7.16359 2.80982 5.55731 0.061415 -0.049170 0.004755 1.45659 5.53114 7.07978 0.090119 0.206809 -0.493448 3.82885 5.69642 7.46665 0.084105 -0.221218 0.262160 3.92048 8.00732 5.17533 -0.739974 0.494478 -0.397327 4.73922 6.27611 3.06498 -0.139131 -0.157109 -0.068138 5.93992 7.21125 4.85666 -0.844452 0.046906 0.468457 3.28870 7.61335 4.91453 0.716889 1.195110 0.299677 ----------------------------------------------------------------------------------- total drift: -0.017921 -0.012809 0.014827 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0857561579 eV energy without entropy= -90.0990913199 energy(sigma->0) = -90.09020121 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.985 0.005 4.223 2 1.240 2.971 0.006 4.217 3 1.235 2.980 0.005 4.219 4 1.248 2.925 0.006 4.179 5 0.671 0.953 0.309 1.933 6 0.675 0.967 0.314 1.956 7 0.672 0.957 0.301 1.929 8 0.669 0.909 0.268 1.846 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.154 15 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.153 17 0.148 0.001 0.000 0.148 18 0.147 0.002 0.000 0.149 -------------------------------------------------- tot 9.16 15.65 1.21 26.03 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 162.028 User time (sec): 161.132 System time (sec): 0.896 Elapsed time (sec): 162.171 Maximum memory used (kb): 882476. Average memory used (kb): N/A Minor page faults: 187911 Major page faults: 0 Voluntary context switches: 4413