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 00:26:30 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 0.472 0.213 0.495- 5 1.64 6 1.64 2 0.560 0.452 0.401- 8 1.64 6 1.64 3 0.328 0.354 0.676- 7 1.65 5 1.65 4 0.368 0.585 0.538- 7 1.64 8 1.64 5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.516 0.669- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.340 0.102 0.681- 5 1.49 10 0.218 0.209 0.495- 5 1.49 11 0.659 0.233 0.325- 6 1.48 12 0.702 0.306 0.557- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.576 0.794- 7 1.49 15 0.323 0.879 0.414- 18 0.75 16 0.476 0.679 0.330- 8 1.48 17 0.612 0.664 0.535- 8 1.49 18 0.307 0.852 0.482- 15 0.75 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) 0.472341960 0.213469070 0.494932130 0.560178120 0.452002880 0.401185020 0.328314090 0.354497380 0.675967940 0.368490490 0.584578580 0.538456830 0.335867750 0.216404240 0.586346160 0.603133750 0.299444730 0.444961520 0.296778400 0.516015010 0.669440440 0.506925550 0.599303680 0.450974460 0.339696420 0.101887460 0.680885680 0.218271710 0.209413560 0.494980940 0.659128900 0.232567130 0.324992740 0.701793170 0.305585750 0.556643110 0.150325640 0.538027080 0.656095770 0.351330780 0.575795340 0.794161660 0.323361240 0.878837720 0.414112770 0.475812100 0.678947540 0.329700810 0.611649120 0.663628330 0.535479450 0.306686990 0.852112440 0.481740540 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) 0.47234196 0.21346907 0.49493213 0.56017812 0.45200288 0.40118502 0.32831409 0.35449738 0.67596794 0.36849049 0.58457858 0.53845683 0.33586775 0.21640424 0.58634616 0.60313375 0.29944473 0.44496152 0.29677840 0.51601501 0.66944044 0.50692555 0.59930368 0.45097446 0.33969642 0.10188746 0.68088568 0.21827171 0.20941356 0.49498094 0.65912890 0.23256713 0.32499274 0.70179317 0.30558575 0.55664311 0.15032564 0.53802708 0.65609577 0.35133078 0.57579534 0.79416166 0.32336124 0.87883772 0.41411277 0.47581210 0.67894754 0.32970081 0.61164912 0.66362833 0.53547945 0.30668699 0.85211244 0.48174054 position of ions in cartesian coordinates (Angst): 4.72341960 2.13469070 4.94932130 5.60178120 4.52002880 4.01185020 3.28314090 3.54497380 6.75967940 3.68490490 5.84578580 5.38456830 3.35867750 2.16404240 5.86346160 6.03133750 2.99444730 4.44961520 2.96778400 5.16015010 6.69440440 5.06925550 5.99303680 4.50974460 3.39696420 1.01887460 6.80885680 2.18271710 2.09413560 4.94980940 6.59128900 2.32567130 3.24992740 7.01793170 3.05585750 5.56643110 1.50325640 5.38027080 6.56095770 3.51330780 5.75795340 7.94161660 3.23361240 8.78837720 4.14112770 4.75812100 6.78947540 3.29700810 6.11649120 6.63628330 5.35479450 3.06686990 8.52112440 4.81740540 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 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) : 0.3746184E+03 (-0.1428113E+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 = 1077.46780566 -Hartree energ DENC = -2868.89697489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08447615 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01768953 eigenvalues EBANDS = -266.77941200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.61840244 eV energy without entropy = 374.60071291 energy(sigma->0) = 374.61250593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721062E+03 (-0.3597506E+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 = 1077.46780566 -Hartree energ DENC = -2868.89697489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08447615 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00519274 eigenvalues EBANDS = -638.87308923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.51222841 eV energy without entropy = 2.50703567 energy(sigma->0) = 2.51049750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9937070E+02 (-0.9903252E+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 = 1077.46780566 -Hartree energ DENC = -2868.89697489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08447615 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01456427 eigenvalues EBANDS = -738.25316542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.85847624 eV energy without entropy = -96.87304051 energy(sigma->0) = -96.86333100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4380207E+01 (-0.4371171E+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 = 1077.46780566 -Hartree energ DENC = -2868.89697489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08447615 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01869125 eigenvalues EBANDS = -742.63749940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23868324 eV energy without entropy = -101.25737449 energy(sigma->0) = -101.24491366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8614237E-01 (-0.8610471E-01) number of electron 49.9999991 magnetization augmentation part 2.6986266 magnetization Broyden mixing: rms(total) = 0.22686E+01 rms(broyden)= 0.22677E+01 rms(prec ) = 0.27720E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -2868.89697489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08447615 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01834986 eigenvalues EBANDS = -742.72330038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32482561 eV energy without entropy = -101.34317547 energy(sigma->0) = -101.33094223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8654614E+01 (-0.3088128E+01) number of electron 49.9999992 magnetization augmentation part 2.1296781 magnetization Broyden mixing: rms(total) = 0.11897E+01 rms(broyden)= 0.11893E+01 rms(prec ) = 0.13222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 1.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -2970.80227311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91477814 PAW double counting = 3154.40963755 -3092.79787975 entropy T*S EENTRO = 0.01699596 eigenvalues EBANDS = -637.51442757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67021193 eV energy without entropy = -92.68720789 energy(sigma->0) = -92.67587725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8690102E+00 (-0.1711834E+00) number of electron 49.9999992 magnetization augmentation part 2.0440697 magnetization Broyden mixing: rms(total) = 0.47962E+00 rms(broyden)= 0.47956E+00 rms(prec ) = 0.58376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.1122 1.4417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -2997.16142649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09095732 PAW double counting = 4866.93747304 -4805.44932534 entropy T*S EENTRO = 0.01517691 eigenvalues EBANDS = -612.33701403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80120174 eV energy without entropy = -91.81637865 energy(sigma->0) = -91.80626071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3776511E+00 (-0.5451198E-01) number of electron 49.9999992 magnetization augmentation part 2.0629280 magnetization Broyden mixing: rms(total) = 0.16266E+00 rms(broyden)= 0.16265E+00 rms(prec ) = 0.22202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1947 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3012.87114083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39703014 PAW double counting = 5636.57278325 -5575.09591984 entropy T*S EENTRO = 0.01406987 eigenvalues EBANDS = -597.54333011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42355067 eV energy without entropy = -91.43762054 energy(sigma->0) = -91.42824063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8217136E-01 (-0.1310033E-01) number of electron 49.9999992 magnetization augmentation part 2.0651221 magnetization Broyden mixing: rms(total) = 0.42456E-01 rms(broyden)= 0.42434E-01 rms(prec ) = 0.85932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5872 2.4472 1.0964 1.0964 1.7087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3028.65630677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39900751 PAW double counting = 5937.21513305 -5875.79063838 entropy T*S EENTRO = 0.01404423 eigenvalues EBANDS = -582.62557580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34137931 eV energy without entropy = -91.35542354 energy(sigma->0) = -91.34606072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8849677E-02 (-0.4630585E-02) number of electron 49.9999992 magnetization augmentation part 2.0544039 magnetization Broyden mixing: rms(total) = 0.30427E-01 rms(broyden)= 0.30415E-01 rms(prec ) = 0.53403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6479 2.4812 2.4812 0.9519 1.1626 1.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3038.73049162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79193841 PAW double counting = 5949.24557246 -5887.83613367 entropy T*S EENTRO = 0.01435964 eigenvalues EBANDS = -572.92073172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33252963 eV energy without entropy = -91.34688927 energy(sigma->0) = -91.33731618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4457330E-02 (-0.1308830E-02) number of electron 49.9999992 magnetization augmentation part 2.0618083 magnetization Broyden mixing: rms(total) = 0.14238E-01 rms(broyden)= 0.14230E-01 rms(prec ) = 0.29961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6644 2.8155 1.9502 1.9502 0.9509 1.1598 1.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3039.83278357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69218785 PAW double counting = 5867.84723996 -5806.38993849 entropy T*S EENTRO = 0.01428823 eigenvalues EBANDS = -571.77093780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33698696 eV energy without entropy = -91.35127520 energy(sigma->0) = -91.34174971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2964951E-02 (-0.3029784E-03) number of electron 49.9999992 magnetization augmentation part 2.0623355 magnetization Broyden mixing: rms(total) = 0.11741E-01 rms(broyden)= 0.11740E-01 rms(prec ) = 0.19821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7880 3.6514 2.5642 2.0047 0.9863 1.0112 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3042.90268210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79189604 PAW double counting = 5884.21094228 -5822.75049399 entropy T*S EENTRO = 0.01425178 eigenvalues EBANDS = -568.80682279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33995191 eV energy without entropy = -91.35420370 energy(sigma->0) = -91.34470251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3853955E-02 (-0.1705711E-03) number of electron 49.9999992 magnetization augmentation part 2.0594522 magnetization Broyden mixing: rms(total) = 0.43144E-02 rms(broyden)= 0.43103E-02 rms(prec ) = 0.87036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8947 4.6334 2.5806 2.1640 1.5091 1.1552 1.1552 0.9798 0.9798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3044.56580739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81058523 PAW double counting = 5887.10327599 -5825.64486475 entropy T*S EENTRO = 0.01430240 eigenvalues EBANDS = -567.16425420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34380587 eV energy without entropy = -91.35810827 energy(sigma->0) = -91.34857334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3344661E-02 (-0.5386712E-04) number of electron 49.9999992 magnetization augmentation part 2.0591693 magnetization Broyden mixing: rms(total) = 0.35007E-02 rms(broyden)= 0.34991E-02 rms(prec ) = 0.55174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9463 5.5798 2.6808 2.3790 1.5649 0.9230 1.0979 1.0979 1.0966 1.0966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3045.17376131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81717202 PAW double counting = 5893.36377392 -5831.90618462 entropy T*S EENTRO = 0.01432851 eigenvalues EBANDS = -566.56543589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34715053 eV energy without entropy = -91.36147904 energy(sigma->0) = -91.35192670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1686784E-02 (-0.1584853E-04) number of electron 49.9999992 magnetization augmentation part 2.0587031 magnetization Broyden mixing: rms(total) = 0.34718E-02 rms(broyden)= 0.34714E-02 rms(prec ) = 0.47431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0327 6.4176 2.8705 2.4312 2.0366 1.1985 1.1985 0.9580 0.9580 1.1291 1.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3045.38325572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82159343 PAW double counting = 5893.85233228 -5832.39647521 entropy T*S EENTRO = 0.01431105 eigenvalues EBANDS = -566.36029999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34883731 eV energy without entropy = -91.36314836 energy(sigma->0) = -91.35360766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1184061E-02 (-0.3569417E-04) number of electron 49.9999992 magnetization augmentation part 2.0601153 magnetization Broyden mixing: rms(total) = 0.21568E-02 rms(broyden)= 0.21546E-02 rms(prec ) = 0.28521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0238 6.9109 3.2475 2.5268 1.9871 1.1999 0.9547 0.9547 1.1507 1.1507 1.0892 1.0892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3045.16559297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80431489 PAW double counting = 5885.50408667 -5824.04478046 entropy T*S EENTRO = 0.01428784 eigenvalues EBANDS = -566.56529420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35002137 eV energy without entropy = -91.36430921 energy(sigma->0) = -91.35478399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2303889E-03 (-0.6265337E-05) number of electron 49.9999992 magnetization augmentation part 2.0599054 magnetization Broyden mixing: rms(total) = 0.11552E-02 rms(broyden)= 0.11548E-02 rms(prec ) = 0.15256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0364 7.1101 3.5675 2.6285 2.2526 1.6521 1.1723 1.1723 1.1078 1.1078 0.8919 0.8870 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3045.20644203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80690551 PAW double counting = 5887.89358205 -5826.43527379 entropy T*S EENTRO = 0.01430893 eigenvalues EBANDS = -566.52628929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35025176 eV energy without entropy = -91.36456069 energy(sigma->0) = -91.35502141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.2559289E-03 (-0.4491228E-05) number of electron 49.9999992 magnetization augmentation part 2.0598393 magnetization Broyden mixing: rms(total) = 0.10793E-02 rms(broyden)= 0.10790E-02 rms(prec ) = 0.13458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0272 7.3497 4.1257 2.6190 2.3788 1.8632 1.1547 1.1547 1.0715 1.0715 0.9183 0.9183 0.8644 0.8644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3045.16487233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80511780 PAW double counting = 5887.53630712 -5826.07769942 entropy T*S EENTRO = 0.01431163 eigenvalues EBANDS = -566.56662936 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35050769 eV energy without entropy = -91.36481933 energy(sigma->0) = -91.35527824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4553294E-04 (-0.6409885E-06) number of electron 49.9999992 magnetization augmentation part 2.0596970 magnetization Broyden mixing: rms(total) = 0.48104E-03 rms(broyden)= 0.48091E-03 rms(prec ) = 0.62317E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0222 7.6105 4.2646 2.6637 2.4600 1.8556 1.0784 1.0784 1.1619 1.1619 0.9570 1.0189 1.0189 0.9905 0.9905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3045.17376742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80594481 PAW double counting = 5888.12878080 -5826.67052443 entropy T*S EENTRO = 0.01430636 eigenvalues EBANDS = -566.55825020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35055323 eV energy without entropy = -91.36485959 energy(sigma->0) = -91.35532201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.3876311E-04 (-0.1481604E-05) number of electron 49.9999992 magnetization augmentation part 2.0596761 magnetization Broyden mixing: rms(total) = 0.43557E-03 rms(broyden)= 0.43505E-03 rms(prec ) = 0.56080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9922 7.7339 4.5142 2.6198 2.6198 1.7967 1.5443 0.9771 0.9771 1.1413 1.1413 1.0831 1.0831 0.9336 0.9336 0.7842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3045.17384564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80598529 PAW double counting = 5888.23605129 -5826.77784547 entropy T*S EENTRO = 0.01429977 eigenvalues EBANDS = -566.55819409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35059199 eV energy without entropy = -91.36489176 energy(sigma->0) = -91.35535858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1384281E-04 (-0.2715393E-06) number of electron 49.9999992 magnetization augmentation part 2.0596674 magnetization Broyden mixing: rms(total) = 0.36742E-03 rms(broyden)= 0.36740E-03 rms(prec ) = 0.46765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0156 7.9276 4.7781 2.8288 2.6164 1.9640 1.9640 1.0335 1.0335 1.1745 1.1745 1.1011 1.1011 0.9320 0.9320 0.8445 0.8445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3045.17577444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80612645 PAW double counting = 5888.58159476 -5827.12348373 entropy T*S EENTRO = 0.01430163 eigenvalues EBANDS = -566.55632736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35060583 eV energy without entropy = -91.36490746 energy(sigma->0) = -91.35537304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.6913042E-05 (-0.2499887E-06) number of electron 49.9999992 magnetization augmentation part 2.0596674 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.46780566 -Hartree energ DENC = -3045.17808293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80628186 PAW double counting = 5888.84095803 -5827.38293859 entropy T*S EENTRO = 0.01430497 eigenvalues EBANDS = -566.55409293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35061274 eV energy without entropy = -91.36491771 energy(sigma->0) = -91.35538107 -------------------------------------------------------------------------------------------------------- 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 -79.6828 2 -79.7087 3 -79.7257 4 -79.7445 5 -93.1437 6 -93.1316 7 -93.1669 8 -93.1449 9 -39.6830 10 -39.6544 11 -39.6895 12 -39.6388 13 -39.7088 14 -39.7039 15 -40.4204 16 -39.6824 17 -39.6687 18 -40.4297 E-fermi : -5.7273 XC(G=0): -2.5950 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3214 2.00000 2 -23.8014 2.00000 3 -23.7862 2.00000 4 -23.2446 2.00000 5 -14.2730 2.00000 6 -13.0564 2.00000 7 -13.0228 2.00000 8 -11.0446 2.00000 9 -10.2986 2.00000 10 -9.6785 2.00000 11 -9.4268 2.00000 12 -9.1999 2.00000 13 -9.1531 2.00000 14 -8.9806 2.00000 15 -8.7988 2.00000 16 -8.4815 2.00000 17 -8.1162 2.00000 18 -7.7028 2.00000 19 -7.6112 2.00000 20 -7.1543 2.00000 21 -6.9581 2.00000 22 -6.8413 2.00000 23 -6.2405 2.00172 24 -6.1798 2.00626 25 -5.8902 1.98742 26 0.1886 0.00000 27 0.4053 0.00000 28 0.4906 0.00000 29 0.6015 0.00000 30 0.7569 0.00000 31 1.3009 0.00000 32 1.4124 0.00000 33 1.5029 0.00000 34 1.5318 0.00000 35 1.7728 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3218 2.00000 2 -23.8018 2.00000 3 -23.7867 2.00000 4 -23.2452 2.00000 5 -14.2732 2.00000 6 -13.0569 2.00000 7 -13.0230 2.00000 8 -11.0451 2.00000 9 -10.2970 2.00000 10 -9.6806 2.00000 11 -9.4265 2.00000 12 -9.2010 2.00000 13 -9.1540 2.00000 14 -8.9811 2.00000 15 -8.7988 2.00000 16 -8.4821 2.00000 17 -8.1167 2.00000 18 -7.7035 2.00000 19 -7.6123 2.00000 20 -7.1556 2.00000 21 -6.9591 2.00000 22 -6.8423 2.00000 23 -6.2371 2.00186 24 -6.1800 2.00624 25 -5.8976 2.00418 26 0.3172 0.00000 27 0.3424 0.00000 28 0.6003 0.00000 29 0.6714 0.00000 30 0.7229 0.00000 31 0.9392 0.00000 32 1.4346 0.00000 33 1.4646 0.00000 34 1.6765 0.00000 35 1.7237 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.357E+02 0.189E+03 0.580E+02 0.369E+02 -.206E+03 -.662E+02 -.112E+01 0.173E+02 0.818E+01 0.539E-05 -.347E-03 -.940E-04 -.118E+03 -.407E+02 0.168E+03 0.120E+03 0.416E+02 -.186E+03 -.191E+01 -.945E+00 0.187E+02 0.115E-03 0.207E-03 -.606E-03 0.719E+02 0.538E+02 -.191E+03 -.672E+02 -.585E+02 0.209E+03 -.471E+01 0.472E+01 -.189E+02 -.585E-04 0.510E-04 0.505E-03 0.961E+02 -.156E+03 0.207E+02 -.109E+03 0.167E+03 -.295E+02 0.132E+02 -.105E+02 0.882E+01 0.477E-05 0.116E-03 0.842E-04 0.113E+03 0.140E+03 -.252E+02 -.116E+03 -.143E+03 0.252E+02 0.248E+01 0.229E+01 0.209E-01 0.166E-03 0.209E-03 0.141E-03 -.168E+03 0.766E+02 0.409E+02 0.172E+03 -.777E+02 -.408E+02 -.334E+01 0.111E+01 -.131E+00 -.299E-03 0.332E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3506127440 eV energy without entropy= -91.3649177133 energy(sigma->0) = -91.35538107 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.215 2 1.236 2.974 0.005 4.214 3 1.237 2.969 0.005 4.211 4 1.236 2.974 0.005 4.215 5 0.672 0.955 0.304 1.931 6 0.672 0.956 0.306 1.934 7 0.673 0.956 0.305 1.934 8 0.673 0.956 0.305 1.934 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 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 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.833 User time (sec): 156.997 System time (sec): 0.836 Elapsed time (sec): 158.178 Maximum memory used (kb): 883292. Average memory used (kb): N/A Minor page faults: 112782 Major page faults: 0 Voluntary context switches: 3366