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 05:43:51 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 0.465 0.255 0.489- 6 1.64 5 1.65 2 0.546 0.503 0.418- 6 1.63 8 1.64 3 0.291 0.349 0.677- 7 1.64 5 1.64 4 0.277 0.586 0.562- 18 0.97 7 1.66 5 0.325 0.229 0.571- 10 1.48 9 1.49 3 1.64 1 1.65 6 0.592 0.349 0.445- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.251 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.568 0.664 0.399- 16 1.48 15 1.49 17 1.50 2 1.64 9 0.341 0.103 0.649- 5 1.49 10 0.217 0.218 0.471- 5 1.48 11 0.647 0.292 0.318- 6 1.49 12 0.695 0.345 0.554- 6 1.50 13 0.108 0.517 0.746- 7 1.50 14 0.343 0.557 0.810- 7 1.49 15 0.438 0.733 0.423- 8 1.49 16 0.612 0.691 0.260- 8 1.48 17 0.671 0.713 0.495- 8 1.50 18 0.222 0.664 0.542- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.464999460 0.254694600 0.488599530 0.546138240 0.502814960 0.418393310 0.291485200 0.349139560 0.677387560 0.276864190 0.586066620 0.561591670 0.325071070 0.228862020 0.571280360 0.592413420 0.348568670 0.444500250 0.251408370 0.505383600 0.704209920 0.568021460 0.664381580 0.398791330 0.341100850 0.102904380 0.648914260 0.216568440 0.217961780 0.470655900 0.647203520 0.291597790 0.317651770 0.695227670 0.345304520 0.553665150 0.107989070 0.517028030 0.745618940 0.342670030 0.556832480 0.809856750 0.437640160 0.733092590 0.422563060 0.611877450 0.690653880 0.260015590 0.671231680 0.713166260 0.495352080 0.222175740 0.664064560 0.542010700 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) 0.46499946 0.25469460 0.48859953 0.54613824 0.50281496 0.41839331 0.29148520 0.34913956 0.67738756 0.27686419 0.58606662 0.56159167 0.32507107 0.22886202 0.57128036 0.59241342 0.34856867 0.44450025 0.25140837 0.50538360 0.70420992 0.56802146 0.66438158 0.39879133 0.34110085 0.10290438 0.64891426 0.21656844 0.21796178 0.47065590 0.64720352 0.29159779 0.31765177 0.69522767 0.34530452 0.55366515 0.10798907 0.51702803 0.74561894 0.34267003 0.55683248 0.80985675 0.43764016 0.73309259 0.42256306 0.61187745 0.69065388 0.26001559 0.67123168 0.71316626 0.49535208 0.22217574 0.66406456 0.54201070 position of ions in cartesian coordinates (Angst): 4.64999460 2.54694600 4.88599530 5.46138240 5.02814960 4.18393310 2.91485200 3.49139560 6.77387560 2.76864190 5.86066620 5.61591670 3.25071070 2.28862020 5.71280360 5.92413420 3.48568670 4.44500250 2.51408370 5.05383600 7.04209920 5.68021460 6.64381580 3.98791330 3.41100850 1.02904380 6.48914260 2.16568440 2.17961780 4.70655900 6.47203520 2.91597790 3.17651770 6.95227670 3.45304520 5.53665150 1.07989070 5.17028030 7.45618940 3.42670030 5.56832480 8.09856750 4.37640160 7.33092590 4.22563060 6.11877450 6.90653880 2.60015590 6.71231680 7.13166260 4.95352080 2.22175740 6.64064560 5.42010700 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1340 Maximum index for augmentation-charges 4065 (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) : 0.3653385E+03 (-0.1432208E+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 = 921.45590394 -Hartree energ DENC = -2715.62187053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84909704 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00705285 eigenvalues EBANDS = -273.06241802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.33847756 eV energy without entropy = 365.34553041 energy(sigma->0) = 365.34082851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3635130E+03 (-0.3508382E+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 = 921.45590394 -Hartree energ DENC = -2715.62187053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84909704 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00715543 eigenvalues EBANDS = -636.58963326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.82547060 eV energy without entropy = 1.81831517 energy(sigma->0) = 1.82308546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9775202E+02 (-0.9744785E+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 = 921.45590394 -Hartree energ DENC = -2715.62187053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84909704 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02333838 eigenvalues EBANDS = -734.35783128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.92654447 eV energy without entropy = -95.94988285 energy(sigma->0) = -95.93432393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4327668E+01 (-0.4318886E+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 = 921.45590394 -Hartree energ DENC = -2715.62187053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84909704 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02715993 eigenvalues EBANDS = -738.68932127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25421291 eV energy without entropy = -100.28137283 energy(sigma->0) = -100.26326622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8393767E-01 (-0.8390815E-01) number of electron 49.9999969 magnetization augmentation part 2.6807279 magnetization Broyden mixing: rms(total) = 0.22284E+01 rms(broyden)= 0.22274E+01 rms(prec ) = 0.27425E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2715.62187053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84909704 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02700171 eigenvalues EBANDS = -738.77310072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33815057 eV energy without entropy = -100.36515229 energy(sigma->0) = -100.34715114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8682878E+01 (-0.3110659E+01) number of electron 49.9999975 magnetization augmentation part 2.1152763 magnetization Broyden mixing: rms(total) = 0.11634E+01 rms(broyden)= 0.11630E+01 rms(prec ) = 0.13016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 1.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2819.76106910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59078119 PAW double counting = 3109.41729337 -3047.84438984 entropy T*S EENTRO = 0.02535598 eigenvalues EBANDS = -631.17429931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65527258 eV energy without entropy = -91.68062856 energy(sigma->0) = -91.66372458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8566684E+00 (-0.1779389E+00) number of electron 49.9999974 magnetization augmentation part 2.0332269 magnetization Broyden mixing: rms(total) = 0.48327E+00 rms(broyden)= 0.48319E+00 rms(prec ) = 0.59456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 1.1234 1.4159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2846.49198703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68470062 PAW double counting = 4721.61520436 -4660.15770400 entropy T*S EENTRO = 0.02644101 eigenvalues EBANDS = -605.56631428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79860419 eV energy without entropy = -90.82504520 energy(sigma->0) = -90.80741786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4132602E+00 (-0.5582771E-01) number of electron 49.9999975 magnetization augmentation part 2.0530794 magnetization Broyden mixing: rms(total) = 0.17036E+00 rms(broyden)= 0.17033E+00 rms(prec ) = 0.23777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 2.1472 1.0802 1.0802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2862.82965575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97894068 PAW double counting = 5454.66254707 -5393.21933545 entropy T*S EENTRO = 0.02424548 eigenvalues EBANDS = -590.09314115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38534399 eV energy without entropy = -90.40958947 energy(sigma->0) = -90.39342582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9180670E-01 (-0.1369083E-01) number of electron 49.9999974 magnetization augmentation part 2.0597135 magnetization Broyden mixing: rms(total) = 0.52639E-01 rms(broyden)= 0.52586E-01 rms(prec ) = 0.10370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 2.2692 1.1331 1.1331 0.8596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2877.81391230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91914805 PAW double counting = 5758.81687282 -5697.42378594 entropy T*S EENTRO = 0.02645499 eigenvalues EBANDS = -575.90937004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29353729 eV energy without entropy = -90.31999228 energy(sigma->0) = -90.30235562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1250436E-01 (-0.3553812E-02) number of electron 49.9999974 magnetization augmentation part 2.0518418 magnetization Broyden mixing: rms(total) = 0.34559E-01 rms(broyden)= 0.34549E-01 rms(prec ) = 0.70669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 2.1962 1.7012 1.0479 1.0479 0.8263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2884.17539847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21046254 PAW double counting = 5799.23328650 -5737.85740822 entropy T*S EENTRO = 0.02534218 eigenvalues EBANDS = -569.80837259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28103293 eV energy without entropy = -90.30637510 energy(sigma->0) = -90.28948032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2050690E-02 (-0.1059966E-02) number of electron 49.9999974 magnetization augmentation part 2.0483360 magnetization Broyden mixing: rms(total) = 0.24753E-01 rms(broyden)= 0.24708E-01 rms(prec ) = 0.51874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 2.3726 2.3726 1.0510 1.0510 0.8067 0.8067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2888.55833250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31889653 PAW double counting = 5768.90098125 -5707.50303916 entropy T*S EENTRO = 0.02415865 eigenvalues EBANDS = -565.55680351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28308362 eV energy without entropy = -90.30724226 energy(sigma->0) = -90.29113650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.2022004E-02 (-0.3284733E-03) number of electron 49.9999974 magnetization augmentation part 2.0489882 magnetization Broyden mixing: rms(total) = 0.13462E-01 rms(broyden)= 0.13412E-01 rms(prec ) = 0.30489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4138 2.5486 2.5486 1.1715 1.1715 0.9684 0.7441 0.7441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2891.56832698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39367755 PAW double counting = 5749.32336310 -5687.90892193 entropy T*S EENTRO = 0.02549672 eigenvalues EBANDS = -562.64144920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28510562 eV energy without entropy = -90.31060234 energy(sigma->0) = -90.29360453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3549822E-02 (-0.2759300E-03) number of electron 49.9999974 magnetization augmentation part 2.0510523 magnetization Broyden mixing: rms(total) = 0.97184E-02 rms(broyden)= 0.97148E-02 rms(prec ) = 0.19665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 2.9588 2.5044 1.7005 1.1318 1.1318 0.9188 0.7417 0.7417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2893.05129242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40382914 PAW double counting = 5734.13864037 -5672.70725784 entropy T*S EENTRO = 0.02487020 eigenvalues EBANDS = -561.18850002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28865544 eV energy without entropy = -90.31352564 energy(sigma->0) = -90.29694551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3963072E-02 (-0.1592008E-03) number of electron 49.9999974 magnetization augmentation part 2.0503426 magnetization Broyden mixing: rms(total) = 0.52333E-02 rms(broyden)= 0.52316E-02 rms(prec ) = 0.10882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6351 4.3554 2.5631 2.0669 1.1513 1.1513 1.0500 0.9385 0.7195 0.7195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2894.73324025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43575650 PAW double counting = 5731.01783672 -5669.58575108 entropy T*S EENTRO = 0.02486081 eigenvalues EBANDS = -559.54313634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29261851 eV energy without entropy = -90.31747932 energy(sigma->0) = -90.30090545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2509655E-02 (-0.5147313E-04) number of electron 49.9999974 magnetization augmentation part 2.0495527 magnetization Broyden mixing: rms(total) = 0.41974E-02 rms(broyden)= 0.41962E-02 rms(prec ) = 0.74634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6653 4.7389 2.6262 2.2804 1.1568 1.1568 1.1470 1.1470 0.9294 0.7354 0.7354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2895.39168457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43799746 PAW double counting = 5729.30789283 -5667.87595855 entropy T*S EENTRO = 0.02484243 eigenvalues EBANDS = -558.88927289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29512817 eV energy without entropy = -90.31997060 energy(sigma->0) = -90.30340898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2281513E-02 (-0.4338772E-04) number of electron 49.9999974 magnetization augmentation part 2.0499312 magnetization Broyden mixing: rms(total) = 0.24300E-02 rms(broyden)= 0.24237E-02 rms(prec ) = 0.42387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7220 5.6204 2.7352 2.3044 1.6382 1.1256 1.1256 0.9974 0.9974 0.9276 0.7351 0.7351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2895.57275237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43452771 PAW double counting = 5731.27346618 -5669.84188009 entropy T*S EENTRO = 0.02499671 eigenvalues EBANDS = -558.70682296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29740968 eV energy without entropy = -90.32240639 energy(sigma->0) = -90.30574192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1080482E-02 (-0.1349224E-04) number of electron 49.9999974 magnetization augmentation part 2.0500519 magnetization Broyden mixing: rms(total) = 0.24551E-02 rms(broyden)= 0.24548E-02 rms(prec ) = 0.35330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7635 6.1097 2.9597 2.3841 2.0374 1.1355 1.1355 1.0421 1.0421 0.9256 0.9256 0.7326 0.7326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2895.54759001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42810480 PAW double counting = 5730.62423842 -5669.19308818 entropy T*S EENTRO = 0.02497435 eigenvalues EBANDS = -558.72618468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29849016 eV energy without entropy = -90.32346451 energy(sigma->0) = -90.30681495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.5738925E-03 (-0.1094179E-04) number of electron 49.9999974 magnetization augmentation part 2.0499313 magnetization Broyden mixing: rms(total) = 0.13566E-02 rms(broyden)= 0.13558E-02 rms(prec ) = 0.20022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7754 6.5538 3.1393 2.4339 1.8718 1.4084 1.1299 1.1299 0.9539 0.9539 0.7334 0.7334 1.0192 1.0192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2895.58237816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42796931 PAW double counting = 5732.00257594 -5670.57166694 entropy T*S EENTRO = 0.02497657 eigenvalues EBANDS = -558.69159591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29906406 eV energy without entropy = -90.32404063 energy(sigma->0) = -90.30738958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2608108E-03 (-0.4303190E-05) number of electron 49.9999974 magnetization augmentation part 2.0497915 magnetization Broyden mixing: rms(total) = 0.85180E-03 rms(broyden)= 0.85031E-03 rms(prec ) = 0.11719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8188 6.9719 3.6678 2.5469 2.1926 1.2988 1.1589 1.1589 1.0164 1.0164 0.9424 0.7336 0.7336 1.0124 1.0124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2895.56241223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42725249 PAW double counting = 5732.08112199 -5670.64987057 entropy T*S EENTRO = 0.02493383 eigenvalues EBANDS = -558.71140551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29932487 eV energy without entropy = -90.32425870 energy(sigma->0) = -90.30763614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1058321E-03 (-0.1504460E-05) number of electron 49.9999974 magnetization augmentation part 2.0499041 magnetization Broyden mixing: rms(total) = 0.51939E-03 rms(broyden)= 0.51905E-03 rms(prec ) = 0.72160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8561 7.4027 3.9677 2.5704 2.3075 1.4409 1.2555 1.2555 1.1108 1.1108 0.9643 0.9455 0.7339 0.7339 1.0210 1.0210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2895.55372052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42663693 PAW double counting = 5731.62670558 -5670.19515328 entropy T*S EENTRO = 0.02493148 eigenvalues EBANDS = -558.71988602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29943070 eV energy without entropy = -90.32436218 energy(sigma->0) = -90.30774119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.7573791E-04 (-0.1342582E-05) number of electron 49.9999974 magnetization augmentation part 2.0498787 magnetization Broyden mixing: rms(total) = 0.32052E-03 rms(broyden)= 0.32016E-03 rms(prec ) = 0.45840E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9010 7.6304 4.5624 2.7034 2.4450 1.9326 1.0828 1.0828 1.1820 1.1820 1.2016 1.0640 1.0640 0.7338 0.7338 0.9079 0.9079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2895.55249170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42679249 PAW double counting = 5731.46385291 -5670.03235385 entropy T*S EENTRO = 0.02492499 eigenvalues EBANDS = -558.72128640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29950644 eV energy without entropy = -90.32443142 energy(sigma->0) = -90.30781476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.3183900E-04 (-0.4583484E-06) number of electron 49.9999974 magnetization augmentation part 2.0498794 magnetization Broyden mixing: rms(total) = 0.17088E-03 rms(broyden)= 0.17066E-03 rms(prec ) = 0.23111E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8831 7.6809 4.7344 2.6774 2.5962 1.9993 1.1665 1.1665 1.3807 1.0608 1.0608 1.1175 1.1175 0.7338 0.7338 0.9888 0.8992 0.8992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2895.55423504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42700074 PAW double counting = 5731.55856137 -5670.12709180 entropy T*S EENTRO = 0.02493459 eigenvalues EBANDS = -558.71976328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29953828 eV energy without entropy = -90.32447287 energy(sigma->0) = -90.30784981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.7916791E-05 (-0.2596092E-06) number of electron 49.9999974 magnetization augmentation part 2.0498794 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.45590394 -Hartree energ DENC = -2895.55572217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42706005 PAW double counting = 5731.51145378 -5670.08002612 entropy T*S EENTRO = 0.02493505 eigenvalues EBANDS = -558.71830192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29954619 eV energy without entropy = -90.32448125 energy(sigma->0) = -90.30785788 -------------------------------------------------------------------------------------------------------- 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 -79.6228 2 -79.5837 3 -79.6290 4 -79.5020 5 -93.0787 6 -93.0750 7 -92.9227 8 -92.6089 9 -39.6275 10 -39.5982 11 -39.5602 12 -39.5675 13 -39.4997 14 -39.4064 15 -39.4981 16 -39.6283 17 -39.6097 18 -43.8861 E-fermi : -5.6780 XC(G=0): -2.6606 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1594 2.00000 2 -23.8807 2.00000 3 -23.5899 2.00000 4 -23.2719 2.00000 5 -14.0751 2.00000 6 -13.3842 2.00000 7 -12.4702 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-.143E+02 0.298E+02 0.135E+02 -.972E-03 0.104E-03 0.157E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64999 2.54695 4.88600 0.039918 0.131001 0.072994 5.46138 5.02815 4.18393 0.049088 -0.199771 0.005895 2.91485 3.49140 6.77388 0.041072 -0.209008 0.021420 2.76864 5.86067 5.61592 -0.225642 0.140682 0.075790 3.25071 2.28862 5.71280 0.179028 0.038694 -0.101529 5.92413 3.48569 4.44500 0.047688 -0.145267 0.012212 2.51408 5.05384 7.04210 -0.070230 0.214565 -0.028919 5.68021 6.64382 3.98791 -0.237607 0.057054 0.203009 3.41101 1.02904 6.48914 -0.012587 0.035611 0.010523 2.16568 2.17962 4.70656 -0.103620 -0.017089 -0.035526 6.47204 2.91598 3.17652 -0.048383 0.023364 0.088085 6.95228 3.45305 5.53665 -0.101340 0.014235 -0.079315 1.07989 5.17028 7.45619 0.090250 -0.047251 -0.010448 3.42670 5.56832 8.09857 -0.023864 -0.025256 0.030832 4.37640 7.33093 4.22563 0.175066 0.048781 -0.044049 6.11877 6.90654 2.60016 0.140867 0.059895 -0.220172 6.71232 7.13166 4.95352 -0.011347 0.026555 -0.029524 2.22176 6.64065 5.42011 0.071643 -0.146799 0.028723 ----------------------------------------------------------------------------------- total drift: -0.001966 0.002326 0.014722 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2995461919 eV energy without entropy= -90.3244812451 energy(sigma->0) = -90.30785788 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.975 0.004 4.214 2 1.231 2.984 0.004 4.219 3 1.234 2.983 0.005 4.221 4 1.245 2.947 0.010 4.202 5 0.670 0.954 0.308 1.932 6 0.667 0.953 0.311 1.931 7 0.674 0.961 0.302 1.936 8 0.687 0.981 0.206 1.874 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.151 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.154 15 0.151 0.001 0.000 0.151 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 160.521 User time (sec): 159.678 System time (sec): 0.844 Elapsed time (sec): 160.694 Maximum memory used (kb): 892456. Average memory used (kb): N/A Minor page faults: 157121 Major page faults: 0 Voluntary context switches: 3623