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 03:57:06 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 0.253 0.477- 6 1.64 5 1.64 2 0.556 0.477 0.354- 6 1.64 8 1.64 3 0.325 0.378 0.670- 5 1.64 7 1.64 4 0.267 0.643 0.629- 18 0.97 7 1.65 5 0.327 0.251 0.566- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.598 0.335 0.427- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.537 0.639 0.364- 15 1.48 16 1.49 17 1.50 2 1.64 9 0.326 0.125 0.644- 5 1.48 10 0.211 0.260 0.473- 5 1.49 11 0.667 0.252 0.327- 6 1.48 12 0.684 0.366 0.545- 6 1.49 13 0.111 0.493 0.751- 7 1.48 14 0.329 0.540 0.859- 7 1.49 15 0.399 0.674 0.324- 8 1.48 16 0.637 0.707 0.276- 8 1.49 17 0.559 0.686 0.505- 8 1.50 18 0.355 0.679 0.609- 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) 0.465118400 0.252559000 0.476676470 0.556083380 0.476532940 0.354264960 0.325326350 0.377633270 0.670125680 0.267255040 0.642651730 0.628725850 0.327318070 0.251015050 0.565831930 0.597510760 0.335463150 0.427455160 0.256942930 0.513944890 0.731648020 0.537286050 0.639458910 0.363894330 0.325594030 0.124790030 0.643828880 0.211315590 0.259842100 0.473495150 0.667390910 0.251884200 0.327086340 0.683938650 0.366170490 0.544694570 0.111268040 0.493260680 0.750530280 0.328538000 0.540298440 0.859415410 0.398834870 0.674365830 0.323574490 0.636713970 0.707223770 0.275854750 0.558642750 0.686369220 0.505083850 0.355008170 0.679054170 0.608871800 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) 0.46511840 0.25255900 0.47667647 0.55608338 0.47653294 0.35426496 0.32532635 0.37763327 0.67012568 0.26725504 0.64265173 0.62872585 0.32731807 0.25101505 0.56583193 0.59751076 0.33546315 0.42745516 0.25694293 0.51394489 0.73164802 0.53728605 0.63945891 0.36389433 0.32559403 0.12479003 0.64382888 0.21131559 0.25984210 0.47349515 0.66739091 0.25188420 0.32708634 0.68393865 0.36617049 0.54469457 0.11126804 0.49326068 0.75053028 0.32853800 0.54029844 0.85941541 0.39883487 0.67436583 0.32357449 0.63671397 0.70722377 0.27585475 0.55864275 0.68636922 0.50508385 0.35500817 0.67905417 0.60887180 position of ions in cartesian coordinates (Angst): 4.65118400 2.52559000 4.76676470 5.56083380 4.76532940 3.54264960 3.25326350 3.77633270 6.70125680 2.67255040 6.42651730 6.28725850 3.27318070 2.51015050 5.65831930 5.97510760 3.35463150 4.27455160 2.56942930 5.13944890 7.31648020 5.37286050 6.39458910 3.63894330 3.25594030 1.24790030 6.43828880 2.11315590 2.59842100 4.73495150 6.67390910 2.51884200 3.27086340 6.83938650 3.66170490 5.44694570 1.11268040 4.93260680 7.50530280 3.28538000 5.40298440 8.59415410 3.98834870 6.74365830 3.23574490 6.36713970 7.07223770 2.75854750 5.58642750 6.86369220 5.05083850 3.55008170 6.79054170 6.08871800 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1337 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3660873E+03 (-0.1430164E+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 = 843.86298075 -Hartree energ DENC = -2637.80738458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88301608 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00086767 eigenvalues EBANDS = -272.57695447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.08734344 eV energy without entropy = 366.08647577 energy(sigma->0) = 366.08705422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3628670E+03 (-0.3499811E+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 = 843.86298075 -Hartree energ DENC = -2637.80738458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88301608 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00321036 eigenvalues EBANDS = -635.44632544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.22031516 eV energy without entropy = 3.21710480 energy(sigma->0) = 3.21924504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9883164E+02 (-0.9848463E+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 = 843.86298075 -Hartree energ DENC = -2637.80738458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88301608 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02293813 eigenvalues EBANDS = -734.29769632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.61132795 eV energy without entropy = -95.63426608 energy(sigma->0) = -95.61897400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4628739E+01 (-0.4617404E+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 = 843.86298075 -Hartree energ DENC = -2637.80738458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88301608 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03028846 eigenvalues EBANDS = -738.93378550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24006680 eV energy without entropy = -100.27035526 energy(sigma->0) = -100.25016295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9259184E-01 (-0.9254332E-01) number of electron 49.9999895 magnetization augmentation part 2.6724605 magnetization Broyden mixing: rms(total) = 0.22262E+01 rms(broyden)= 0.22251E+01 rms(prec ) = 0.27358E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2637.80738458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88301608 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02988806 eigenvalues EBANDS = -739.02597694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33265864 eV energy without entropy = -100.36254670 energy(sigma->0) = -100.34262132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8643488E+01 (-0.3097292E+01) number of electron 49.9999911 magnetization augmentation part 2.1092786 magnetization Broyden mixing: rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01 rms(prec ) = 0.13011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1708 1.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2740.75564570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66107091 PAW double counting = 3111.39770864 -3049.81449823 entropy T*S EENTRO = 0.02686756 eigenvalues EBANDS = -632.70280560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68917048 eV energy without entropy = -91.71603803 energy(sigma->0) = -91.69812633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8102260E+00 (-0.1827511E+00) number of electron 49.9999913 magnetization augmentation part 2.0227698 magnetization Broyden mixing: rms(total) = 0.48438E+00 rms(broyden)= 0.48431E+00 rms(prec ) = 0.58918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 1.1388 1.3958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2766.95835293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.76144015 PAW double counting = 4744.77675771 -4683.30590507 entropy T*S EENTRO = 0.02569304 eigenvalues EBANDS = -607.67670933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87894449 eV energy without entropy = -90.90463753 energy(sigma->0) = -90.88750884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3758111E+00 (-0.5544934E-01) number of electron 49.9999912 magnetization augmentation part 2.0454060 magnetization Broyden mixing: rms(total) = 0.16635E+00 rms(broyden)= 0.16634E+00 rms(prec ) = 0.22521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.1980 1.1034 1.1034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2781.90682271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00867156 PAW double counting = 5471.91614978 -5410.44820068 entropy T*S EENTRO = 0.02263373 eigenvalues EBANDS = -593.59369698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50313336 eV energy without entropy = -90.52576709 energy(sigma->0) = -90.51067793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8128544E-01 (-0.1300269E-01) number of electron 49.9999912 magnetization augmentation part 2.0490330 magnetization Broyden mixing: rms(total) = 0.42359E-01 rms(broyden)= 0.42337E-01 rms(prec ) = 0.83219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 2.3892 1.1122 1.1122 1.5128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2797.52753264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02213615 PAW double counting = 5775.14984968 -5713.73677252 entropy T*S EENTRO = 0.02129549 eigenvalues EBANDS = -578.84895603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42184792 eV energy without entropy = -90.44314341 energy(sigma->0) = -90.42894641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4467072E-02 (-0.4785614E-02) number of electron 49.9999913 magnetization augmentation part 2.0380283 magnetization Broyden mixing: rms(total) = 0.32679E-01 rms(broyden)= 0.32664E-01 rms(prec ) = 0.54416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5374 2.2439 2.2439 0.9293 1.1350 1.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2806.05542365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39079512 PAW double counting = 5813.81873181 -5752.42171909 entropy T*S EENTRO = 0.02047543 eigenvalues EBANDS = -570.66837242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41738085 eV energy without entropy = -90.43785627 energy(sigma->0) = -90.42420599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4278747E-02 (-0.8958095E-03) number of electron 49.9999912 magnetization augmentation part 2.0424074 magnetization Broyden mixing: rms(total) = 0.11548E-01 rms(broyden)= 0.11544E-01 rms(prec ) = 0.30575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5441 2.6537 1.9832 1.0059 1.2192 1.2012 1.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2806.57695419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31251195 PAW double counting = 5754.46399181 -5693.03048169 entropy T*S EENTRO = 0.02031997 eigenvalues EBANDS = -570.10917939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42165959 eV energy without entropy = -90.44197957 energy(sigma->0) = -90.42843292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3055600E-02 (-0.6047411E-03) number of electron 49.9999912 magnetization augmentation part 2.0449950 magnetization Broyden mixing: rms(total) = 0.12877E-01 rms(broyden)= 0.12870E-01 rms(prec ) = 0.23018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 2.6153 2.6153 0.9574 1.1414 1.1414 1.0511 1.0511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2809.26529191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40421224 PAW double counting = 5761.39429466 -5699.95357114 entropy T*S EENTRO = 0.01995472 eigenvalues EBANDS = -567.52244570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42471519 eV energy without entropy = -90.44466991 energy(sigma->0) = -90.43136676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2603984E-02 (-0.1467573E-03) number of electron 49.9999912 magnetization augmentation part 2.0432455 magnetization Broyden mixing: rms(total) = 0.79238E-02 rms(broyden)= 0.79223E-02 rms(prec ) = 0.14793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6423 3.2808 2.5804 1.9473 0.9305 1.0905 1.0905 1.1094 1.1094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2810.25791163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40127431 PAW double counting = 5745.61861769 -5684.17500469 entropy T*S EENTRO = 0.01980282 eigenvalues EBANDS = -566.53222961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42731918 eV energy without entropy = -90.44712200 energy(sigma->0) = -90.43392012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3329156E-02 (-0.1708900E-03) number of electron 49.9999913 magnetization augmentation part 2.0416502 magnetization Broyden mixing: rms(total) = 0.76398E-02 rms(broyden)= 0.76364E-02 rms(prec ) = 0.10786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6958 4.2502 2.4198 2.4198 1.1648 1.1648 1.0377 0.8804 0.9623 0.9623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2811.78288826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44147230 PAW double counting = 5756.03150957 -5694.58800150 entropy T*S EENTRO = 0.01956314 eigenvalues EBANDS = -565.05043553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43064833 eV energy without entropy = -90.45021147 energy(sigma->0) = -90.43716938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1399723E-02 (-0.2874486E-04) number of electron 49.9999913 magnetization augmentation part 2.0411343 magnetization Broyden mixing: rms(total) = 0.54351E-02 rms(broyden)= 0.54343E-02 rms(prec ) = 0.77167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7025 4.6937 2.4994 2.4994 1.0648 1.0648 1.1348 1.1348 1.0367 0.9485 0.9485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2812.20559083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45196990 PAW double counting = 5756.87900348 -5695.43688617 entropy T*S EENTRO = 0.01946939 eigenvalues EBANDS = -564.63814575 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43204806 eV energy without entropy = -90.45151745 energy(sigma->0) = -90.43853785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1357766E-02 (-0.1064453E-03) number of electron 49.9999912 magnetization augmentation part 2.0432745 magnetization Broyden mixing: rms(total) = 0.38533E-02 rms(broyden)= 0.38474E-02 rms(prec ) = 0.54134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8008 5.6004 2.6836 2.6836 1.6510 1.0469 1.0469 1.0881 1.0881 1.0236 1.0236 0.8735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2812.10711162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43716669 PAW double counting = 5751.22544132 -5689.77957899 entropy T*S EENTRO = 0.01952488 eigenvalues EBANDS = -564.72698005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43340582 eV energy without entropy = -90.45293071 energy(sigma->0) = -90.43991412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.8170837E-03 (-0.1576167E-04) number of electron 49.9999912 magnetization augmentation part 2.0430764 magnetization Broyden mixing: rms(total) = 0.32058E-02 rms(broyden)= 0.32056E-02 rms(prec ) = 0.39997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7950 6.1570 2.8476 2.2093 2.2093 1.0027 1.0027 1.0976 1.0976 1.0417 1.0417 0.9629 0.8699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2812.19710909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43676243 PAW double counting = 5751.89434712 -5690.44997593 entropy T*S EENTRO = 0.01953176 eigenvalues EBANDS = -564.63591115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43422291 eV energy without entropy = -90.45375467 energy(sigma->0) = -90.44073349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2239190E-03 (-0.3398978E-05) number of electron 49.9999912 magnetization augmentation part 2.0431132 magnetization Broyden mixing: rms(total) = 0.24088E-02 rms(broyden)= 0.24087E-02 rms(prec ) = 0.30770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9259 6.8579 3.5276 2.5438 2.1070 1.6831 1.0792 1.0792 1.1236 1.1236 1.0584 1.0584 0.8972 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2812.13293375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43174395 PAW double counting = 5751.47364621 -5690.02841457 entropy T*S EENTRO = 0.01949285 eigenvalues EBANDS = -564.69611345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43444683 eV energy without entropy = -90.45393967 energy(sigma->0) = -90.44094444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.3050118E-03 (-0.1121887E-04) number of electron 49.9999912 magnetization augmentation part 2.0424640 magnetization Broyden mixing: rms(total) = 0.81095E-03 rms(broyden)= 0.80875E-03 rms(prec ) = 0.10380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8778 7.0409 3.8494 2.5646 2.2032 1.4565 1.0564 1.0564 1.0964 1.0964 1.1377 1.1377 0.9479 0.8576 0.7874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2812.19308330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43515795 PAW double counting = 5756.06557348 -5694.62109850 entropy T*S EENTRO = 0.01943233 eigenvalues EBANDS = -564.63886573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43475184 eV energy without entropy = -90.45418416 energy(sigma->0) = -90.44122928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2745418E-04 (-0.1905248E-05) number of electron 49.9999912 magnetization augmentation part 2.0424626 magnetization Broyden mixing: rms(total) = 0.74506E-03 rms(broyden)= 0.74481E-03 rms(prec ) = 0.92302E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8534 7.2865 3.8942 2.6003 2.1806 1.5827 1.0950 1.0950 1.1655 1.1655 1.1637 1.1637 0.9756 0.8411 0.7959 0.7959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2812.18520998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43455784 PAW double counting = 5755.35728007 -5693.91279407 entropy T*S EENTRO = 0.01945346 eigenvalues EBANDS = -564.64619856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43477929 eV energy without entropy = -90.45423275 energy(sigma->0) = -90.44126378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.3870888E-04 (-0.1072179E-05) number of electron 49.9999912 magnetization augmentation part 2.0424492 magnetization Broyden mixing: rms(total) = 0.77738E-03 rms(broyden)= 0.77721E-03 rms(prec ) = 0.98208E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8718 7.4292 4.1778 2.5090 2.5090 1.9837 1.1124 1.1124 1.0488 1.0488 1.1728 1.1728 1.1211 0.9220 0.9220 0.9199 0.7867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2812.19339253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43531442 PAW double counting = 5754.96354568 -5693.51931920 entropy T*S EENTRO = 0.01947432 eigenvalues EBANDS = -564.63857263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43481800 eV energy without entropy = -90.45429233 energy(sigma->0) = -90.44130944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.3114127E-04 (-0.5184974E-06) number of electron 49.9999912 magnetization augmentation part 2.0424123 magnetization Broyden mixing: rms(total) = 0.54634E-03 rms(broyden)= 0.54629E-03 rms(prec ) = 0.69034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8878 7.6533 4.4999 2.6933 2.6933 2.1415 1.5070 1.0596 1.0596 1.1055 1.1055 1.0825 1.0825 0.9815 0.9815 0.8753 0.8753 0.6957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2812.18352080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43503449 PAW double counting = 5754.35701750 -5692.91276726 entropy T*S EENTRO = 0.01947025 eigenvalues EBANDS = -564.64821526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43484914 eV energy without entropy = -90.45431939 energy(sigma->0) = -90.44133923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6286714E-05 (-0.6671533E-06) number of electron 49.9999912 magnetization augmentation part 2.0424123 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.86298075 -Hartree energ DENC = -2812.17289368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43445970 PAW double counting = 5753.94732769 -5692.50284908 entropy T*S EENTRO = 0.01946220 eigenvalues EBANDS = -564.65849420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43485543 eV energy without entropy = -90.45431763 energy(sigma->0) = -90.44134283 -------------------------------------------------------------------------------------------------------- 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 -79.7242 2 -79.7493 3 -79.6792 4 -79.5940 5 -93.1345 6 -93.1265 7 -92.9400 8 -92.8987 9 -39.6934 10 -39.6919 11 -39.6682 12 -39.6606 13 -39.5915 14 -39.5413 15 -39.8298 16 -39.8483 17 -39.9409 18 -43.8901 E-fermi : -5.8295 XC(G=0): -2.6548 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2202 2.00000 2 -24.0281 2.00000 3 -23.6980 2.00000 4 -23.3737 2.00000 5 -14.1364 2.00000 6 -13.4290 2.00000 7 -12.6543 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0.206E+02 0.885E+01 0.233E+02 -.155E-02 0.205E-02 0.124E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65118 2.52559 4.76676 -0.045263 -0.017322 0.016761 5.56083 4.76533 3.54265 0.012355 -0.070309 0.005907 3.25326 3.77633 6.70126 0.057002 -0.090667 -0.045013 2.67255 6.42652 6.28726 -0.026887 -0.043781 -0.024046 3.27318 2.51015 5.65832 0.039684 0.068854 0.034429 5.97511 3.35463 4.27455 0.066562 0.056581 -0.054383 2.56943 5.13945 7.31648 -0.044239 0.028465 0.052791 5.37286 6.39459 3.63894 0.056451 0.045633 0.032833 3.25594 1.24790 6.43829 0.004331 -0.039752 0.031565 2.11316 2.59842 4.73495 -0.067605 0.000645 -0.053749 6.67391 2.51884 3.27086 0.010142 -0.044816 -0.024105 6.83939 3.66170 5.44695 0.006684 0.000384 0.054487 1.11268 4.93261 7.50530 -0.036734 0.006078 0.009216 3.28538 5.40298 8.59415 0.006334 0.016652 0.012035 3.98835 6.74366 3.23574 -0.079014 0.050671 -0.063902 6.36714 7.07224 2.75855 -0.019108 -0.008875 0.010100 5.58643 6.86369 5.05084 -0.012081 -0.015438 -0.002099 3.55008 6.79054 6.08872 0.071386 0.056996 0.007175 ----------------------------------------------------------------------------------- total drift: 0.011228 0.004111 0.003618 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4348554282 eV energy without entropy= -90.4543176275 energy(sigma->0) = -90.44134283 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.978 0.005 4.218 2 1.233 2.976 0.005 4.215 3 1.235 2.978 0.004 4.217 4 1.246 2.945 0.011 4.202 5 0.671 0.959 0.309 1.939 6 0.671 0.960 0.310 1.941 7 0.675 0.963 0.302 1.940 8 0.687 0.980 0.206 1.874 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.591 User time (sec): 161.663 System time (sec): 0.928 Elapsed time (sec): 162.783 Maximum memory used (kb): 888768. Average memory used (kb): N/A Minor page faults: 185936 Major page faults: 0 Voluntary context switches: 3346