vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:39:04 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 0.468 0.241 0.473- 6 1.64 5 1.64 2 0.552 0.475 0.368- 6 1.64 8 1.64 3 0.332 0.380 0.659- 5 1.64 7 1.65 4 0.270 0.645 0.619- 18 0.96 7 1.66 5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.331 0.431- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.319 0.126 0.642- 5 1.49 10 0.213 0.260 0.466- 5 1.49 11 0.671 0.257 0.325- 6 1.49 12 0.682 0.356 0.551- 6 1.49 13 0.120 0.490 0.746- 7 1.48 14 0.341 0.546 0.847- 7 1.49 15 0.387 0.670 0.345- 8 1.49 16 0.619 0.703 0.274- 8 1.49 17 0.566 0.691 0.510- 8 1.50 18 0.348 0.700 0.620- 4 0.96 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) 0.467928400 0.240621530 0.472575970 0.551717570 0.475181400 0.367795340 0.332124530 0.379612040 0.658628760 0.269699210 0.644837460 0.619098190 0.328385200 0.248906690 0.559271850 0.598532250 0.331230660 0.430618480 0.264265840 0.515115780 0.722618540 0.530040610 0.637986630 0.374304830 0.319430760 0.125732160 0.642204340 0.213123970 0.260134320 0.465554300 0.671205600 0.256889490 0.324545910 0.682449840 0.356297720 0.551428400 0.119982050 0.489917490 0.746268060 0.340701550 0.545961850 0.846700710 0.387338280 0.670017450 0.345169850 0.619119590 0.702701390 0.274191250 0.566291790 0.690883000 0.510035920 0.347749090 0.700490890 0.620047290 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) 0.46792840 0.24062153 0.47257597 0.55171757 0.47518140 0.36779534 0.33212453 0.37961204 0.65862876 0.26969921 0.64483746 0.61909819 0.32838520 0.24890669 0.55927185 0.59853225 0.33123066 0.43061848 0.26426584 0.51511578 0.72261854 0.53004061 0.63798663 0.37430483 0.31943076 0.12573216 0.64220434 0.21312397 0.26013432 0.46555430 0.67120560 0.25688949 0.32454591 0.68244984 0.35629772 0.55142840 0.11998205 0.48991749 0.74626806 0.34070155 0.54596185 0.84670071 0.38733828 0.67001745 0.34516985 0.61911959 0.70270139 0.27419125 0.56629179 0.69088300 0.51003592 0.34774909 0.70049089 0.62004729 position of ions in cartesian coordinates (Angst): 4.67928400 2.40621530 4.72575970 5.51717570 4.75181400 3.67795340 3.32124530 3.79612040 6.58628760 2.69699210 6.44837460 6.19098190 3.28385200 2.48906690 5.59271850 5.98532250 3.31230660 4.30618480 2.64265840 5.15115780 7.22618540 5.30040610 6.37986630 3.74304830 3.19430760 1.25732160 6.42204340 2.13123970 2.60134320 4.65554300 6.71205600 2.56889490 3.24545910 6.82449840 3.56297720 5.51428400 1.19982050 4.89917490 7.46268060 3.40701550 5.45961850 8.46700710 3.87338280 6.70017450 3.45169850 6.19119590 7.02701390 2.74191250 5.66291790 6.90883000 5.10035920 3.47749090 7.00490890 6.20047290 -------------------------------------------------------------------------------------------------------- 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 1345 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 : 624 total energy-change (2. order) : 0.3666899E+03 (-0.1429900E+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 = 875.02359872 -Hartree energ DENC = -2669.34649419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88001867 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00549267 eigenvalues EBANDS = -271.58653029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.68991823 eV energy without entropy = 366.69541090 energy(sigma->0) = 366.69174912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3632479E+03 (-0.3498280E+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 = 875.02359872 -Hartree energ DENC = -2669.34649419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88001867 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00236838 eigenvalues EBANDS = -634.84227896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.44203060 eV energy without entropy = 3.43966223 energy(sigma->0) = 3.44124114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9918467E+02 (-0.9884349E+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 = 875.02359872 -Hartree energ DENC = -2669.34649419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88001867 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02018443 eigenvalues EBANDS = -734.04476685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.74264124 eV energy without entropy = -95.76282567 energy(sigma->0) = -95.74936938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4461595E+01 (-0.4452290E+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 = 875.02359872 -Hartree energ DENC = -2669.34649419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88001867 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02583816 eigenvalues EBANDS = -738.51201593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20423659 eV energy without entropy = -100.23007475 energy(sigma->0) = -100.21284931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8780428E-01 (-0.8775384E-01) number of electron 50.0000132 magnetization augmentation part 2.6740852 magnetization Broyden mixing: rms(total) = 0.22202E+01 rms(broyden)= 0.22192E+01 rms(prec ) = 0.27310E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2669.34649419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88001867 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02540373 eigenvalues EBANDS = -738.59938579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29204087 eV energy without entropy = -100.31744461 energy(sigma->0) = -100.30050878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8623011E+01 (-0.3123447E+01) number of electron 50.0000114 magnetization augmentation part 2.1098257 magnetization Broyden mixing: rms(total) = 0.11671E+01 rms(broyden)= 0.11667E+01 rms(prec ) = 0.13001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 1.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2772.35674955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64462671 PAW double counting = 3100.60183450 -3039.01564416 entropy T*S EENTRO = 0.01804215 eigenvalues EBANDS = -632.21988929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66902972 eV energy without entropy = -91.68707187 energy(sigma->0) = -91.67504377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8090536E+00 (-0.1821028E+00) number of electron 50.0000112 magnetization augmentation part 2.0235448 magnetization Broyden mixing: rms(total) = 0.48393E+00 rms(broyden)= 0.48386E+00 rms(prec ) = 0.59024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2609 1.1378 1.3840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2798.40380950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72335944 PAW double counting = 4716.09222142 -4654.61446626 entropy T*S EENTRO = 0.01689309 eigenvalues EBANDS = -607.33292423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85997613 eV energy without entropy = -90.87686921 energy(sigma->0) = -90.86560715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3809865E+00 (-0.5525021E-01) number of electron 50.0000113 magnetization augmentation part 2.0461692 magnetization Broyden mixing: rms(total) = 0.16843E+00 rms(broyden)= 0.16841E+00 rms(prec ) = 0.22900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2062 1.1008 1.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2813.43582476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96405884 PAW double counting = 5427.79037501 -5366.31534435 entropy T*S EENTRO = 0.01631198 eigenvalues EBANDS = -593.15731624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47898960 eV energy without entropy = -90.49530158 energy(sigma->0) = -90.48442693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8574927E-01 (-0.1376371E-01) number of electron 50.0000113 magnetization augmentation part 2.0497226 magnetization Broyden mixing: rms(total) = 0.42907E-01 rms(broyden)= 0.42884E-01 rms(prec ) = 0.85185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 2.3713 1.1089 1.1089 1.4860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2829.50365028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99845938 PAW double counting = 5735.71506475 -5674.29505372 entropy T*S EENTRO = 0.01609477 eigenvalues EBANDS = -577.98290514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39324033 eV energy without entropy = -90.40933510 energy(sigma->0) = -90.39860525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.5623487E-02 (-0.4687204E-02) number of electron 50.0000112 magnetization augmentation part 2.0386266 magnetization Broyden mixing: rms(total) = 0.31937E-01 rms(broyden)= 0.31924E-01 rms(prec ) = 0.54094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 2.2746 2.2746 0.9043 1.1139 1.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2838.28171812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36637736 PAW double counting = 5769.55426324 -5708.14906855 entropy T*S EENTRO = 0.01584881 eigenvalues EBANDS = -569.55206951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38761684 eV energy without entropy = -90.40346566 energy(sigma->0) = -90.39289978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3729224E-02 (-0.6836314E-03) number of electron 50.0000113 magnetization augmentation part 2.0406389 magnetization Broyden mixing: rms(total) = 0.14654E-01 rms(broyden)= 0.14652E-01 rms(prec ) = 0.33027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 2.6866 1.9484 1.0555 1.1275 1.2303 1.2303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2839.31871599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32161294 PAW double counting = 5719.09620208 -5657.65939956 entropy T*S EENTRO = 0.01572305 eigenvalues EBANDS = -568.50551850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39134607 eV energy without entropy = -90.40706911 energy(sigma->0) = -90.39658708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3552990E-02 (-0.7226312E-03) number of electron 50.0000113 magnetization augmentation part 2.0453058 magnetization Broyden mixing: rms(total) = 0.12877E-01 rms(broyden)= 0.12866E-01 rms(prec ) = 0.23118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5241 2.6527 2.6027 0.9564 1.1336 1.1336 1.0949 1.0949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2841.68974638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38838459 PAW double counting = 5715.14614651 -5653.69513038 entropy T*S EENTRO = 0.01563316 eigenvalues EBANDS = -566.21893646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39489906 eV energy without entropy = -90.41053221 energy(sigma->0) = -90.40011011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2807543E-02 (-0.1396510E-03) number of electron 50.0000113 magnetization augmentation part 2.0443486 magnetization Broyden mixing: rms(total) = 0.77934E-02 rms(broyden)= 0.77924E-02 rms(prec ) = 0.14744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6569 3.3958 2.5669 2.0095 0.9240 1.0834 1.0834 1.0962 1.0962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2842.58103048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37324010 PAW double counting = 5695.59260667 -5634.13846338 entropy T*S EENTRO = 0.01563247 eigenvalues EBANDS = -565.31844190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39770660 eV energy without entropy = -90.41333907 energy(sigma->0) = -90.40291742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2869073E-02 (-0.1417460E-03) number of electron 50.0000113 magnetization augmentation part 2.0428362 magnetization Broyden mixing: rms(total) = 0.59807E-02 rms(broyden)= 0.59774E-02 rms(prec ) = 0.94150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7194 4.4058 2.5021 2.3325 1.1410 1.1410 1.0695 0.9002 0.9915 0.9915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2844.01476186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40912349 PAW double counting = 5706.97772055 -5645.52471257 entropy T*S EENTRO = 0.01558696 eigenvalues EBANDS = -563.92228217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40057567 eV energy without entropy = -90.41616263 energy(sigma->0) = -90.40577133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2189294E-02 (-0.4285522E-04) number of electron 50.0000112 magnetization augmentation part 2.0417266 magnetization Broyden mixing: rms(total) = 0.46549E-02 rms(broyden)= 0.46535E-02 rms(prec ) = 0.67589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7576 5.0593 2.6463 2.3629 1.0688 1.0688 1.3698 1.0646 1.0646 0.9352 0.9352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2844.56967785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42453177 PAW double counting = 5712.39997015 -5650.95029808 entropy T*S EENTRO = 0.01555957 eigenvalues EBANDS = -563.38160045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40276497 eV energy without entropy = -90.41832454 energy(sigma->0) = -90.40795149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1296891E-02 (-0.7280708E-04) number of electron 50.0000113 magnetization augmentation part 2.0435944 magnetization Broyden mixing: rms(total) = 0.34703E-02 rms(broyden)= 0.34663E-02 rms(prec ) = 0.48592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8515 5.7653 2.9509 2.6536 1.7155 1.0174 1.0174 1.1486 1.1486 1.1207 0.9695 0.8582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2844.50937873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41117881 PAW double counting = 5706.91744478 -5645.46349691 entropy T*S EENTRO = 0.01554577 eigenvalues EBANDS = -563.43410549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40406186 eV energy without entropy = -90.41960763 energy(sigma->0) = -90.40924378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.8440740E-03 (-0.1752179E-04) number of electron 50.0000113 magnetization augmentation part 2.0436003 magnetization Broyden mixing: rms(total) = 0.21242E-02 rms(broyden)= 0.21236E-02 rms(prec ) = 0.27220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8298 6.3771 3.0066 2.4768 2.0391 0.9981 0.9981 1.1276 1.1276 1.0071 1.0071 0.9614 0.8304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2844.57260708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41034561 PAW double counting = 5708.59636908 -5647.14266185 entropy T*S EENTRO = 0.01555429 eigenvalues EBANDS = -563.37065590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40490593 eV energy without entropy = -90.42046023 energy(sigma->0) = -90.41009070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1551804E-03 (-0.3646815E-05) number of electron 50.0000113 magnetization augmentation part 2.0435756 magnetization Broyden mixing: rms(total) = 0.14239E-02 rms(broyden)= 0.14236E-02 rms(prec ) = 0.18824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8866 6.5661 3.2231 2.4816 2.4816 1.5521 1.0155 1.0155 1.1403 1.1403 1.0773 1.0773 0.8774 0.8774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2844.52218856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40703276 PAW double counting = 5707.79701185 -5646.34289296 entropy T*S EENTRO = 0.01555223 eigenvalues EBANDS = -563.41832635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40506111 eV energy without entropy = -90.42061334 energy(sigma->0) = -90.41024519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2628848E-03 (-0.5716808E-05) number of electron 50.0000113 magnetization augmentation part 2.0431551 magnetization Broyden mixing: rms(total) = 0.46562E-03 rms(broyden)= 0.46450E-03 rms(prec ) = 0.65509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9205 7.2860 4.0036 2.6415 2.3194 1.6442 0.9913 0.9913 1.1032 1.1032 1.0733 1.0733 0.9499 0.8536 0.8536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2844.53417846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40795028 PAW double counting = 5709.78319320 -5648.32942543 entropy T*S EENTRO = 0.01554753 eigenvalues EBANDS = -563.40716103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40532400 eV energy without entropy = -90.42087153 energy(sigma->0) = -90.41050651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3209924E-04 (-0.5297499E-06) number of electron 50.0000113 magnetization augmentation part 2.0430974 magnetization Broyden mixing: rms(total) = 0.52560E-03 rms(broyden)= 0.52545E-03 rms(prec ) = 0.66612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9095 7.4303 4.0483 2.6453 2.1970 1.9502 1.0399 1.0399 1.1086 1.1086 1.1642 1.1642 0.9762 0.9762 0.9393 0.8538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2844.53535404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40813572 PAW double counting = 5709.99416399 -5648.54058187 entropy T*S EENTRO = 0.01554847 eigenvalues EBANDS = -563.40601829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40535610 eV energy without entropy = -90.42090457 energy(sigma->0) = -90.41053892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.3918906E-04 (-0.5644486E-06) number of electron 50.0000113 magnetization augmentation part 2.0430726 magnetization Broyden mixing: rms(total) = 0.43434E-03 rms(broyden)= 0.43422E-03 rms(prec ) = 0.55152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9731 7.7410 4.6316 2.7830 2.6757 2.0069 1.5239 1.0162 1.0162 1.1460 1.1460 1.1343 1.1343 0.9262 0.9262 0.8982 0.8636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2844.53880560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40867306 PAW double counting = 5709.56358458 -5648.11021682 entropy T*S EENTRO = 0.01555043 eigenvalues EBANDS = -563.40293085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40539529 eV energy without entropy = -90.42094572 energy(sigma->0) = -90.41057876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2217241E-04 (-0.4373348E-06) number of electron 50.0000113 magnetization augmentation part 2.0431243 magnetization Broyden mixing: rms(total) = 0.29991E-03 rms(broyden)= 0.29984E-03 rms(prec ) = 0.37792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9273 7.7911 4.6752 2.7924 2.7924 2.1167 1.7818 1.0157 1.0157 1.0937 1.0937 1.0907 1.0907 0.9577 0.9577 0.9041 0.8592 0.7361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2844.52023261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40772300 PAW double counting = 5708.83903247 -5647.38551541 entropy T*S EENTRO = 0.01554951 eigenvalues EBANDS = -563.42072433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40541746 eV energy without entropy = -90.42096696 energy(sigma->0) = -90.41060063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2718743E-05 (-0.3140793E-06) number of electron 50.0000113 magnetization augmentation part 2.0431243 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.02359872 -Hartree energ DENC = -2844.51540568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40741311 PAW double counting = 5708.66033865 -5647.20672945 entropy T*S EENTRO = 0.01554732 eigenvalues EBANDS = -563.42533404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40542018 eV energy without entropy = -90.42096750 energy(sigma->0) = -90.41060262 -------------------------------------------------------------------------------------------------------- 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 -79.6616 2 -79.6876 3 -79.6904 4 -79.6308 5 -93.1309 6 -93.0986 7 -93.0186 8 -92.7980 9 -39.6671 10 -39.6497 11 -39.6467 12 -39.6248 13 -39.6582 14 -39.6516 15 -39.6934 16 -39.7142 17 -39.8262 18 -44.0931 E-fermi : -5.7846 XC(G=0): -2.6513 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2308 2.00000 2 -24.0253 2.00000 3 -23.6760 2.00000 4 -23.3446 2.00000 5 -14.0699 2.00000 6 -13.4537 2.00000 7 -12.5931 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0.173E+02 0.157E+02 0.295E+02 -.189E-02 0.114E-02 0.124E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67928 2.40622 4.72576 -0.039416 0.020701 0.030142 5.51718 4.75181 3.67795 0.001875 -0.021056 0.001802 3.32125 3.79612 6.58629 0.013819 0.010590 0.003895 2.69699 6.44837 6.19098 -0.538429 -0.536661 0.154556 3.28385 2.48907 5.59272 0.005567 0.004167 0.000373 5.98532 3.31231 4.30618 -0.004180 0.063073 -0.025947 2.64266 5.15116 7.22619 0.016245 0.154927 -0.099262 5.30041 6.37987 3.74305 -0.005998 0.018880 -0.025203 3.19431 1.25732 6.42204 0.005562 0.002696 -0.008076 2.13124 2.60134 4.65554 0.014134 -0.008336 -0.010892 6.71206 2.56889 3.24546 0.007092 -0.019401 0.040024 6.82450 3.56298 5.51428 0.004738 -0.024353 -0.025676 1.19982 4.89917 7.46268 -0.026949 0.006945 0.016727 3.40702 5.45962 8.46701 -0.025023 -0.016776 0.011125 3.87338 6.70017 3.45170 0.062471 0.005779 -0.011695 6.19120 7.02701 2.74191 0.020405 0.027756 -0.039586 5.66292 6.90883 5.10036 -0.044216 -0.027906 -0.002110 3.47749 7.00491 6.20047 0.532304 0.338976 -0.010198 ----------------------------------------------------------------------------------- total drift: -0.016435 0.007024 0.015163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4054201767 eV energy without entropy= -90.4209674976 energy(sigma->0) = -90.41060262 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.970 0.005 4.213 2 1.232 2.980 0.005 4.217 3 1.234 2.977 0.004 4.216 4 1.245 2.949 0.011 4.205 5 0.671 0.956 0.305 1.932 6 0.671 0.956 0.308 1.935 7 0.673 0.959 0.298 1.929 8 0.686 0.978 0.206 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 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 0.152 17 0.151 0.001 0.000 0.151 18 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 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): 159.242 User time (sec): 158.438 System time (sec): 0.804 Elapsed time (sec): 159.404 Maximum memory used (kb): 894864. Average memory used (kb): N/A Minor page faults: 153579 Major page faults: 0 Voluntary context switches: 3110