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 02:15:48 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 0.470 0.227 0.490- 5 1.64 6 1.64 2 0.558 0.474 0.418- 8 1.62 6 1.63 3 0.322 0.354 0.676- 7 1.64 5 1.65 4 0.351 0.576 0.526- 7 1.65 8 1.70 5 0.330 0.224 0.575- 9 1.49 10 1.50 1 1.64 3 1.65 6 0.600 0.319 0.449- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.293 0.515 0.668- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.494 0.620 0.446- 16 1.51 17 1.51 2 1.62 4 1.70 9 0.329 0.101 0.658- 5 1.49 10 0.214 0.226 0.480- 5 1.50 11 0.655 0.264 0.323- 6 1.48 12 0.698 0.322 0.560- 6 1.49 13 0.145 0.537 0.676- 7 1.49 14 0.361 0.578 0.785- 7 1.49 15 0.380 0.802 0.464- 16 0.488 0.680 0.308- 8 1.51 17 0.591 0.698 0.530- 8 1.51 18 0.329 0.755 0.501- 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) 0.470067710 0.227316700 0.489579030 0.558396630 0.473677240 0.417944490 0.322082430 0.354218070 0.675611500 0.351341040 0.576228470 0.526371770 0.329743250 0.224236080 0.574512870 0.600186020 0.319090760 0.448754000 0.292625440 0.515258950 0.668420400 0.494152740 0.619653760 0.445605640 0.329166830 0.101370600 0.657964730 0.214119790 0.225847460 0.479660680 0.654954650 0.263801080 0.322931870 0.698479670 0.321954800 0.560440870 0.145281590 0.537087900 0.675736510 0.361440060 0.578166350 0.784589140 0.379797220 0.801727910 0.463913950 0.487917230 0.679671690 0.307564790 0.591470690 0.698408620 0.530395890 0.328863110 0.754801480 0.501059860 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) 0.47006771 0.22731670 0.48957903 0.55839663 0.47367724 0.41794449 0.32208243 0.35421807 0.67561150 0.35134104 0.57622847 0.52637177 0.32974325 0.22423608 0.57451287 0.60018602 0.31909076 0.44875400 0.29262544 0.51525895 0.66842040 0.49415274 0.61965376 0.44560564 0.32916683 0.10137060 0.65796473 0.21411979 0.22584746 0.47966068 0.65495465 0.26380108 0.32293187 0.69847967 0.32195480 0.56044087 0.14528159 0.53708790 0.67573651 0.36144006 0.57816635 0.78458914 0.37979722 0.80172791 0.46391395 0.48791723 0.67967169 0.30756479 0.59147069 0.69840862 0.53039589 0.32886311 0.75480148 0.50105986 position of ions in cartesian coordinates (Angst): 4.70067710 2.27316700 4.89579030 5.58396630 4.73677240 4.17944490 3.22082430 3.54218070 6.75611500 3.51341040 5.76228470 5.26371770 3.29743250 2.24236080 5.74512870 6.00186020 3.19090760 4.48754000 2.92625440 5.15258950 6.68420400 4.94152740 6.19653760 4.45605640 3.29166830 1.01370600 6.57964730 2.14119790 2.25847460 4.79660680 6.54954650 2.63801080 3.22931870 6.98479670 3.21954800 5.60440870 1.45281590 5.37087900 6.75736510 3.61440060 5.78166350 7.84589140 3.79797220 8.01727910 4.63913950 4.87917230 6.79671690 3.07564790 5.91470690 6.98408620 5.30395890 3.28863110 7.54801480 5.01059860 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1352 Maximum index for augmentation-charges 4055 (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) : 0.3755940E+03 (-0.1431036E+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 = 1155.01706556 -Hartree energ DENC = -2945.06868483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.58927239 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00051545 eigenvalues EBANDS = -267.66792776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.59402789 eV energy without entropy = 375.59454335 energy(sigma->0) = 375.59419971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3718609E+03 (-0.3599607E+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 = 1155.01706556 -Hartree energ DENC = -2945.06868483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.58927239 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00624237 eigenvalues EBANDS = -639.53556168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.73315180 eV energy without entropy = 3.72690943 energy(sigma->0) = 3.73107101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9929226E+02 (-0.9897092E+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 = 1155.01706556 -Hartree energ DENC = -2945.06868483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.58927239 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01665469 eigenvalues EBANDS = -738.83823080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.55910500 eV energy without entropy = -95.57575969 energy(sigma->0) = -95.56465656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4735739E+01 (-0.4723684E+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 = 1155.01706556 -Hartree energ DENC = -2945.06868483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.58927239 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02245939 eigenvalues EBANDS = -743.57977437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29484387 eV energy without entropy = -100.31730325 energy(sigma->0) = -100.30233033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9793585E-01 (-0.9788607E-01) number of electron 50.0000023 magnetization augmentation part 2.7012313 magnetization Broyden mixing: rms(total) = 0.22612E+01 rms(broyden)= 0.22603E+01 rms(prec ) = 0.27620E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -2945.06868483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.58927239 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02204597 eigenvalues EBANDS = -743.67729680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.39277972 eV energy without entropy = -100.41482569 energy(sigma->0) = -100.40012838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8583508E+01 (-0.3079800E+01) number of electron 50.0000021 magnetization augmentation part 2.1388336 magnetization Broyden mixing: rms(total) = 0.11783E+01 rms(broyden)= 0.11779E+01 rms(prec ) = 0.13084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 1.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3047.55737365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.29546368 PAW double counting = 3149.83712133 -3088.22395087 entropy T*S EENTRO = 0.03202165 eigenvalues EBANDS = -637.84477034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80927145 eV energy without entropy = -91.84129310 energy(sigma->0) = -91.81994533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8109661E+00 (-0.1752646E+00) number of electron 50.0000021 magnetization augmentation part 2.0460950 magnetization Broyden mixing: rms(total) = 0.47978E+00 rms(broyden)= 0.47971E+00 rms(prec ) = 0.58409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 1.1314 1.4054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3075.21597379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.43080056 PAW double counting = 4857.73431684 -4796.25300749 entropy T*S EENTRO = 0.03114340 eigenvalues EBANDS = -611.37780166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99830537 eV energy without entropy = -91.02944878 energy(sigma->0) = -91.00868651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3761980E+00 (-0.4928096E-01) number of electron 50.0000021 magnetization augmentation part 2.0655695 magnetization Broyden mixing: rms(total) = 0.16931E+00 rms(broyden)= 0.16930E+00 rms(prec ) = 0.23071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 2.2008 1.1115 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3090.77087401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.64812367 PAW double counting = 5589.13063767 -5527.64911192 entropy T*S EENTRO = 0.02648740 eigenvalues EBANDS = -596.65958694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62210737 eV energy without entropy = -90.64859477 energy(sigma->0) = -90.63093650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.9254170E-01 (-0.1382182E-01) number of electron 50.0000020 magnetization augmentation part 2.0687672 magnetization Broyden mixing: rms(total) = 0.41789E-01 rms(broyden)= 0.41767E-01 rms(prec ) = 0.86179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5376 2.3754 1.1039 1.1039 1.5673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3107.14420724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66289154 PAW double counting = 5902.16521528 -5840.73403201 entropy T*S EENTRO = 0.02393888 eigenvalues EBANDS = -581.15558889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52956567 eV energy without entropy = -90.55350455 energy(sigma->0) = -90.53754530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.8727267E-02 (-0.3777412E-02) number of electron 50.0000020 magnetization augmentation part 2.0597308 magnetization Broyden mixing: rms(total) = 0.29553E-01 rms(broyden)= 0.29541E-01 rms(prec ) = 0.55187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6278 2.4084 2.4084 0.9664 1.1780 1.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3116.02460399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00851028 PAW double counting = 5912.84941520 -5851.43066693 entropy T*S EENTRO = 0.02436858 eigenvalues EBANDS = -572.60007831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52083841 eV energy without entropy = -90.54520698 energy(sigma->0) = -90.52896126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4518930E-02 (-0.1509231E-02) number of electron 50.0000020 magnetization augmentation part 2.0675561 magnetization Broyden mixing: rms(total) = 0.18561E-01 rms(broyden)= 0.18547E-01 rms(prec ) = 0.33881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5281 2.5427 2.2840 1.0338 1.0338 1.1371 1.1371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3118.51862404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97014428 PAW double counting = 5837.28341151 -5775.81897330 entropy T*S EENTRO = 0.02608160 eigenvalues EBANDS = -570.11961414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52535734 eV energy without entropy = -90.55143894 energy(sigma->0) = -90.53405120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.9170640E-03 (-0.2813363E-03) number of electron 50.0000020 magnetization augmentation part 2.0647930 magnetization Broyden mixing: rms(total) = 0.12595E-01 rms(broyden)= 0.12594E-01 rms(prec ) = 0.24925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5881 2.6920 2.6920 0.9531 1.2073 1.2073 1.1823 1.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3120.55773641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05044985 PAW double counting = 5856.45937665 -5795.00153501 entropy T*S EENTRO = 0.02574738 eigenvalues EBANDS = -568.15479363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52627440 eV energy without entropy = -90.55202178 energy(sigma->0) = -90.53485686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 670 total energy-change (2. order) :-0.4788570E-02 (-0.4919275E-03) number of electron 50.0000020 magnetization augmentation part 2.0637356 magnetization Broyden mixing: rms(total) = 0.99295E-02 rms(broyden)= 0.99201E-02 rms(prec ) = 0.16002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6007 3.2922 2.5114 1.8406 0.9198 1.1167 1.1167 1.0041 1.0041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3122.44838476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06039262 PAW double counting = 5845.24279608 -5783.77255749 entropy T*S EENTRO = 0.02485031 eigenvalues EBANDS = -566.29037648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53106297 eV energy without entropy = -90.55591328 energy(sigma->0) = -90.53934641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1456877E-02 (-0.6797150E-04) number of electron 50.0000020 magnetization augmentation part 2.0637262 magnetization Broyden mixing: rms(total) = 0.77182E-02 rms(broyden)= 0.77179E-02 rms(prec ) = 0.11911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6980 4.2464 2.6178 2.1372 1.1408 1.1408 0.9739 0.9739 1.0257 1.0257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3123.34909659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08494923 PAW double counting = 5853.18419989 -5791.71426749 entropy T*S EENTRO = 0.02532863 eigenvalues EBANDS = -565.41585027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53251985 eV energy without entropy = -90.55784847 energy(sigma->0) = -90.54096272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2448106E-02 (-0.1154482E-03) number of electron 50.0000020 magnetization augmentation part 2.0630373 magnetization Broyden mixing: rms(total) = 0.27321E-02 rms(broyden)= 0.27233E-02 rms(prec ) = 0.54152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8123 5.4122 2.7297 2.1249 1.5211 1.1231 1.1231 0.9668 0.9668 1.0777 1.0777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3123.99603952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09362437 PAW double counting = 5854.31845504 -5792.85152669 entropy T*S EENTRO = 0.02609646 eigenvalues EBANDS = -564.77779437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53496795 eV energy without entropy = -90.56106441 energy(sigma->0) = -90.54366677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2353149E-02 (-0.3496815E-04) number of electron 50.0000020 magnetization augmentation part 2.0633091 magnetization Broyden mixing: rms(total) = 0.28385E-02 rms(broyden)= 0.28378E-02 rms(prec ) = 0.40791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8383 6.0124 2.7318 2.5145 1.7496 1.0411 1.0411 1.0831 1.0831 0.9028 1.0311 1.0311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3124.10421464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08691166 PAW double counting = 5852.17533051 -5790.70902656 entropy T*S EENTRO = 0.02623874 eigenvalues EBANDS = -564.66477756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53732110 eV energy without entropy = -90.56355984 energy(sigma->0) = -90.54606735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.8813349E-03 (-0.5356179E-05) number of electron 50.0000020 magnetization augmentation part 2.0632632 magnetization Broyden mixing: rms(total) = 0.20830E-02 rms(broyden)= 0.20829E-02 rms(prec ) = 0.28931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9360 6.8000 3.0076 2.2566 2.2566 1.0925 1.0925 1.2703 1.2703 1.1285 1.1285 0.9640 0.9640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3124.20188845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08870925 PAW double counting = 5853.47669970 -5792.01146215 entropy T*S EENTRO = 0.02620256 eigenvalues EBANDS = -564.56868010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53820244 eV energy without entropy = -90.56440500 energy(sigma->0) = -90.54693662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.6362688E-03 (-0.1688405E-04) number of electron 50.0000020 magnetization augmentation part 2.0635684 magnetization Broyden mixing: rms(total) = 0.12278E-02 rms(broyden)= 0.12257E-02 rms(prec ) = 0.16477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9428 7.2796 3.5949 2.6078 2.1507 1.0984 1.0984 1.3783 1.1050 1.1050 0.9920 0.9920 0.9274 0.9274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3124.07966098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08121367 PAW double counting = 5852.11664725 -5790.65058870 entropy T*S EENTRO = 0.02599308 eigenvalues EBANDS = -564.68465977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53883871 eV energy without entropy = -90.56483178 energy(sigma->0) = -90.54750306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1192488E-03 (-0.1740818E-05) number of electron 50.0000020 magnetization augmentation part 2.0635320 magnetization Broyden mixing: rms(total) = 0.10545E-02 rms(broyden)= 0.10545E-02 rms(prec ) = 0.13196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9273 7.5008 3.7526 2.6141 2.2176 1.5427 1.1202 1.1202 1.1095 1.1095 0.9373 0.9508 0.9508 1.0282 1.0282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3124.10562768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08240772 PAW double counting = 5852.66998228 -5791.20439485 entropy T*S EENTRO = 0.02608195 eigenvalues EBANDS = -564.65962413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53895796 eV energy without entropy = -90.56503991 energy(sigma->0) = -90.54765194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.7227058E-04 (-0.1882372E-05) number of electron 50.0000020 magnetization augmentation part 2.0634177 magnetization Broyden mixing: rms(total) = 0.41154E-03 rms(broyden)= 0.41066E-03 rms(prec ) = 0.54774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9528 7.6172 4.2887 2.6341 2.3943 1.8357 1.1338 1.1338 1.1164 1.1164 1.0961 1.0961 0.9422 0.9422 0.9726 0.9726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3124.10709788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08245169 PAW double counting = 5852.69776691 -5791.23214115 entropy T*S EENTRO = 0.02614953 eigenvalues EBANDS = -564.65837608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53903023 eV energy without entropy = -90.56517976 energy(sigma->0) = -90.54774674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.5499564E-04 (-0.4974150E-06) number of electron 50.0000020 magnetization augmentation part 2.0633949 magnetization Broyden mixing: rms(total) = 0.23389E-03 rms(broyden)= 0.23383E-03 rms(prec ) = 0.32149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9696 7.8161 4.7091 2.6675 2.6675 1.9222 1.1074 1.1074 1.4416 1.0113 1.0113 1.1349 1.1349 1.0298 0.9368 0.9368 0.8781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3124.09481125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08221521 PAW double counting = 5852.92395545 -5791.45820938 entropy T*S EENTRO = 0.02615914 eigenvalues EBANDS = -564.67061115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53908522 eV energy without entropy = -90.56524436 energy(sigma->0) = -90.54780494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1819283E-04 (-0.3452496E-06) number of electron 50.0000020 magnetization augmentation part 2.0633897 magnetization Broyden mixing: rms(total) = 0.12889E-03 rms(broyden)= 0.12867E-03 rms(prec ) = 0.17214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9479 7.8632 4.8720 2.7645 2.6853 1.7942 1.5477 1.1118 1.1118 1.1703 1.1703 1.1009 1.1009 0.9445 0.9445 0.9444 0.9939 0.9939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3124.09382555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08221243 PAW double counting = 5852.83173806 -5791.36594382 entropy T*S EENTRO = 0.02617816 eigenvalues EBANDS = -564.67167944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53910341 eV energy without entropy = -90.56528157 energy(sigma->0) = -90.54782947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 419 total energy-change (2. order) :-0.5949961E-05 (-0.1041128E-06) number of electron 50.0000020 magnetization augmentation part 2.0633897 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1155.01706556 -Hartree energ DENC = -3124.09171887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08208534 PAW double counting = 5852.68081936 -5791.21497872 entropy T*S EENTRO = 0.02616970 eigenvalues EBANDS = -564.67370293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53910936 eV energy without entropy = -90.56527907 energy(sigma->0) = -90.54783260 -------------------------------------------------------------------------------------------------------- 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 -79.6971 2 -79.5727 3 -79.5945 4 -79.5506 5 -93.1027 6 -93.0807 7 -93.0631 8 -93.3263 9 -39.6519 10 -39.6356 11 -39.6782 12 -39.7101 13 -39.5757 14 -39.5816 15 -40.6050 16 -39.7790 17 -39.7019 18 -41.0157 E-fermi : -5.7431 XC(G=0): -2.5632 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2859 2.00000 2 -23.7592 2.00000 3 -23.6834 2.00000 4 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-.337E+01 0.199E+02 0.113E+02 0.244E-02 -.694E-03 -.694E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70068 2.27317 4.89579 0.106631 -0.013520 -0.061698 5.58397 4.73677 4.17944 0.665744 -0.707553 -0.280498 3.22082 3.54218 6.75612 0.001225 -0.360561 -0.004666 3.51341 5.76228 5.26372 0.280775 -0.227504 0.012924 3.29743 2.24236 5.74513 -0.086493 0.024672 0.142790 6.00186 3.19091 4.48754 -0.092777 0.110360 -0.095231 2.92625 5.15259 6.68420 0.049924 0.131783 -0.090256 4.94153 6.19654 4.45606 -0.301084 -0.193763 0.421735 3.29167 1.01371 6.57965 -0.004760 0.000211 0.009790 2.14120 2.25847 4.79661 0.104052 0.017950 0.019635 6.54955 2.63801 3.22932 0.108755 -0.133507 -0.021848 6.98480 3.21955 5.60441 0.044975 -0.145366 0.042617 1.45282 5.37088 6.75737 0.093623 0.075932 -0.149583 3.61440 5.78166 7.84589 0.021874 0.020622 -0.056155 3.79797 8.01728 4.63914 -0.679173 0.426702 0.293029 4.87917 6.79672 3.07565 -0.435404 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2.962 0.005 4.204 5 0.672 0.956 0.304 1.933 6 0.672 0.961 0.313 1.946 7 0.672 0.956 0.305 1.933 8 0.668 0.928 0.297 1.893 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.149 0.001 0.000 0.150 17 0.149 0.001 0.000 0.149 18 0.147 0.002 0.000 0.148 -------------------------------------------------- tot 9.15 15.72 1.24 26.10 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 160.907 User time (sec): 160.079 System time (sec): 0.828 Elapsed time (sec): 161.095 Maximum memory used (kb): 888632. Average memory used (kb): N/A Minor page faults: 173911 Major page faults: 0 Voluntary context switches: 3103