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 10:10:43 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 0.469 0.261 0.490- 6 1.63 5 1.65 2 0.565 0.505 0.441- 6 1.64 8 1.65 3 0.281 0.354 0.666- 5 1.64 7 1.65 4 0.201 0.575 0.549- 18 0.97 7 1.65 5 0.326 0.232 0.566- 9 1.50 10 1.51 3 1.64 1 1.65 6 0.603 0.346 0.451- 11 1.49 12 1.49 1 1.63 2 1.64 7 0.232 0.508 0.696- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.591 0.664 0.406- 17 1.49 16 1.49 15 1.50 2 1.65 9 0.344 0.111 0.652- 5 1.50 10 0.224 0.209 0.458- 5 1.51 11 0.651 0.297 0.319- 6 1.49 12 0.706 0.327 0.557- 6 1.49 13 0.109 0.501 0.781- 7 1.49 14 0.343 0.578 0.768- 7 1.49 15 0.473 0.743 0.455- 8 1.50 16 0.604 0.683 0.259- 8 1.49 17 0.715 0.711 0.474- 8 1.49 18 0.173 0.668 0.542- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.469464140 0.260782570 0.490387150 0.564944140 0.505462400 0.440805560 0.280967580 0.353647550 0.666289670 0.201242080 0.574933780 0.548627450 0.326338810 0.232363870 0.566343310 0.602991660 0.346181150 0.450845130 0.231803400 0.507775570 0.696343450 0.590504460 0.664345460 0.406221130 0.344089350 0.110929270 0.652161870 0.224476100 0.209192280 0.457508640 0.651217390 0.296638100 0.319312100 0.705821630 0.327272270 0.556839300 0.108679810 0.500597120 0.780674040 0.342594530 0.577617020 0.768246230 0.473026860 0.743010390 0.455319590 0.603767840 0.683375920 0.258626350 0.715003230 0.710763810 0.474487290 0.173152910 0.667629220 0.542020070 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) 0.46946414 0.26078257 0.49038715 0.56494414 0.50546240 0.44080556 0.28096758 0.35364755 0.66628967 0.20124208 0.57493378 0.54862745 0.32633881 0.23236387 0.56634331 0.60299166 0.34618115 0.45084513 0.23180340 0.50777557 0.69634345 0.59050446 0.66434546 0.40622113 0.34408935 0.11092927 0.65216187 0.22447610 0.20919228 0.45750864 0.65121739 0.29663810 0.31931210 0.70582163 0.32727227 0.55683930 0.10867981 0.50059712 0.78067404 0.34259453 0.57761702 0.76824623 0.47302686 0.74301039 0.45531959 0.60376784 0.68337592 0.25862635 0.71500323 0.71076381 0.47448729 0.17315291 0.66762922 0.54202007 position of ions in cartesian coordinates (Angst): 4.69464140 2.60782570 4.90387150 5.64944140 5.05462400 4.40805560 2.80967580 3.53647550 6.66289670 2.01242080 5.74933780 5.48627450 3.26338810 2.32363870 5.66343310 6.02991660 3.46181150 4.50845130 2.31803400 5.07775570 6.96343450 5.90504460 6.64345460 4.06221130 3.44089350 1.10929270 6.52161870 2.24476100 2.09192280 4.57508640 6.51217390 2.96638100 3.19312100 7.05821630 3.27272270 5.56839300 1.08679810 5.00597120 7.80674040 3.42594530 5.77617020 7.68246230 4.73026860 7.43010390 4.55319590 6.03767840 6.83375920 2.58626350 7.15003230 7.10763810 4.74487290 1.73152910 6.67629220 5.42020070 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1342 Maximum index for augmentation-charges 4062 (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) : 0.3648463E+03 (-0.1430056E+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 = 843.89671813 -Hartree energ DENC = -2639.08285010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.70043244 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00209241 eigenvalues EBANDS = -272.39486434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.84634653 eV energy without entropy = 364.84425412 energy(sigma->0) = 364.84564906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3646690E+03 (-0.3539856E+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 = 843.89671813 -Hartree energ DENC = -2639.08285010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.70043244 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00399189 eigenvalues EBANDS = -637.06577810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.17733225 eV energy without entropy = 0.17334036 energy(sigma->0) = 0.17600162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9623340E+02 (-0.9593876E+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 = 843.89671813 -Hartree energ DENC = -2639.08285010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.70043244 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02228718 eigenvalues EBANDS = -733.31746990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.05606426 eV energy without entropy = -96.07835144 energy(sigma->0) = -96.06349332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4242104E+01 (-0.4234584E+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 = 843.89671813 -Hartree energ DENC = -2639.08285010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.70043244 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02855532 eigenvalues EBANDS = -737.56584243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29816865 eV energy without entropy = -100.32672397 energy(sigma->0) = -100.30768709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8335330E-01 (-0.8332771E-01) number of electron 50.0000070 magnetization augmentation part 2.6867906 magnetization Broyden mixing: rms(total) = 0.22258E+01 rms(broyden)= 0.22246E+01 rms(prec ) = 0.27404E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2639.08285010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.70043244 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02823650 eigenvalues EBANDS = -737.64887691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38152195 eV energy without entropy = -100.40975845 energy(sigma->0) = -100.39093412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8715755E+01 (-0.3154865E+01) number of electron 50.0000059 magnetization augmentation part 2.1218017 magnetization Broyden mixing: rms(total) = 0.11672E+01 rms(broyden)= 0.11668E+01 rms(prec ) = 0.13038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 1.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2743.35864029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.48047610 PAW double counting = 3103.03456976 -3041.46411373 entropy T*S EENTRO = 0.02610552 eigenvalues EBANDS = -629.91603386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66576718 eV energy without entropy = -91.69187270 energy(sigma->0) = -91.67446902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8296115E+00 (-0.1817219E+00) number of electron 50.0000058 magnetization augmentation part 2.0358988 magnetization Broyden mixing: rms(total) = 0.48473E+00 rms(broyden)= 0.48463E+00 rms(prec ) = 0.59545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 1.1268 1.3771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2769.61486965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.56208633 PAW double counting = 4711.79438453 -4650.34085336 entropy T*S EENTRO = 0.02526292 eigenvalues EBANDS = -604.79403577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83615567 eV energy without entropy = -90.86141860 energy(sigma->0) = -90.84457665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4083433E+00 (-0.5372950E-01) number of electron 50.0000058 magnetization augmentation part 2.0560054 magnetization Broyden mixing: rms(total) = 0.17815E+00 rms(broyden)= 0.17814E+00 rms(prec ) = 0.24312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 2.1614 1.0781 1.0781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2785.06858988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.81684122 PAW double counting = 5410.16702008 -5348.71952189 entropy T*S EENTRO = 0.02492556 eigenvalues EBANDS = -590.18035682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42781241 eV energy without entropy = -90.45273797 energy(sigma->0) = -90.43612093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9424980E-01 (-0.1753889E-01) number of electron 50.0000059 magnetization augmentation part 2.0632185 magnetization Broyden mixing: rms(total) = 0.52241E-01 rms(broyden)= 0.52214E-01 rms(prec ) = 0.99642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.2454 1.1636 1.1636 0.9507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2800.59235512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.82018864 PAW double counting = 5736.14246060 -5674.74811220 entropy T*S EENTRO = 0.02549306 eigenvalues EBANDS = -575.51310690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33356260 eV energy without entropy = -90.35905566 energy(sigma->0) = -90.34206029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9997340E-02 (-0.4025272E-02) number of electron 50.0000059 magnetization augmentation part 2.0531084 magnetization Broyden mixing: rms(total) = 0.33981E-01 rms(broyden)= 0.33962E-01 rms(prec ) = 0.66454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 2.1704 1.7678 0.8788 1.0655 1.0655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2807.31499165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11512518 PAW double counting = 5760.54042264 -5699.16305004 entropy T*S EENTRO = 0.02565835 eigenvalues EBANDS = -569.05859908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32356526 eV energy without entropy = -90.34922361 energy(sigma->0) = -90.33211805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2060256E-02 (-0.5526573E-03) number of electron 50.0000059 magnetization augmentation part 2.0523949 magnetization Broyden mixing: rms(total) = 0.19274E-01 rms(broyden)= 0.19238E-01 rms(prec ) = 0.46975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 2.3354 2.3354 0.9100 0.9100 1.0340 1.0340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2810.18634573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17261297 PAW double counting = 5730.99817498 -5669.59700011 entropy T*S EENTRO = 0.02476485 eigenvalues EBANDS = -566.26970179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32562552 eV energy without entropy = -90.35039037 energy(sigma->0) = -90.33388047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2206568E-02 (-0.2937046E-03) number of electron 50.0000059 magnetization augmentation part 2.0532632 magnetization Broyden mixing: rms(total) = 0.13706E-01 rms(broyden)= 0.13662E-01 rms(prec ) = 0.31182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 2.5592 2.3920 1.1346 1.1346 1.0107 0.8465 0.6927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2813.25343050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25536122 PAW double counting = 5712.27618816 -5650.86127195 entropy T*S EENTRO = 0.02573672 eigenvalues EBANDS = -563.30228507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32783209 eV energy without entropy = -90.35356881 energy(sigma->0) = -90.33641100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3062380E-02 (-0.2316355E-03) number of electron 50.0000059 magnetization augmentation part 2.0545613 magnetization Broyden mixing: rms(total) = 0.95023E-02 rms(broyden)= 0.94958E-02 rms(prec ) = 0.19693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 3.0666 2.4719 1.5601 1.1349 1.1349 1.0151 0.7467 0.7467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2814.95686075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28203058 PAW double counting = 5698.82678293 -5637.39949036 entropy T*S EENTRO = 0.02514092 eigenvalues EBANDS = -561.64036711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33089447 eV energy without entropy = -90.35603538 energy(sigma->0) = -90.33927477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.4228201E-02 (-0.1622275E-03) number of electron 50.0000059 magnetization augmentation part 2.0539462 magnetization Broyden mixing: rms(total) = 0.54313E-02 rms(broyden)= 0.54287E-02 rms(prec ) = 0.10826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5747 4.0374 2.5222 1.9108 1.1345 1.1345 1.0973 0.9337 0.7012 0.7012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2816.50942689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30018512 PAW double counting = 5693.37804193 -5631.94811640 entropy T*S EENTRO = 0.02513687 eigenvalues EBANDS = -560.11281261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33512267 eV energy without entropy = -90.36025953 energy(sigma->0) = -90.34350162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1904527E-02 (-0.3953399E-04) number of electron 50.0000059 magnetization augmentation part 2.0533530 magnetization Broyden mixing: rms(total) = 0.42843E-02 rms(broyden)= 0.42830E-02 rms(prec ) = 0.76912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6626 4.6005 2.6797 2.2377 1.1957 1.1957 1.1537 1.1537 0.9344 0.7374 0.7374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2816.99573084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30219817 PAW double counting = 5693.58895570 -5632.15832010 entropy T*S EENTRO = 0.02516178 eigenvalues EBANDS = -559.63116123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33702719 eV energy without entropy = -90.36218898 energy(sigma->0) = -90.34541446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 745 total energy-change (2. order) :-0.2433809E-02 (-0.7340703E-04) number of electron 50.0000059 magnetization augmentation part 2.0538572 magnetization Broyden mixing: rms(total) = 0.36270E-02 rms(broyden)= 0.36243E-02 rms(prec ) = 0.54267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6803 5.3755 2.7199 2.2588 1.5604 1.0613 1.0613 1.0073 1.0073 0.9714 0.7301 0.7301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2817.27841822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29997541 PAW double counting = 5694.09194340 -5632.66093826 entropy T*S EENTRO = 0.02512662 eigenvalues EBANDS = -559.34901927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33946100 eV energy without entropy = -90.36458762 energy(sigma->0) = -90.34783654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.7327358E-03 (-0.1370156E-04) number of electron 50.0000059 magnetization augmentation part 2.0538440 magnetization Broyden mixing: rms(total) = 0.27996E-02 rms(broyden)= 0.27988E-02 rms(prec ) = 0.40164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6639 5.5554 2.8380 2.3281 1.5011 0.9616 0.9616 1.1651 1.1651 1.1398 0.9012 0.7250 0.7250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2817.32511371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29828009 PAW double counting = 5694.25710409 -5632.82659694 entropy T*S EENTRO = 0.02517414 eigenvalues EBANDS = -559.30091073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34019374 eV energy without entropy = -90.36536788 energy(sigma->0) = -90.34858512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 702 total energy-change (2. order) :-0.5639887E-03 (-0.2124707E-04) number of electron 50.0000059 magnetization augmentation part 2.0535089 magnetization Broyden mixing: rms(total) = 0.14882E-02 rms(broyden)= 0.14857E-02 rms(prec ) = 0.22564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7920 6.5483 3.0561 2.4839 1.7860 1.7860 1.0104 1.0104 1.1534 1.1534 0.9703 0.8826 0.7275 0.7275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2817.36549594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29851626 PAW double counting = 5695.86353478 -5634.43357933 entropy T*S EENTRO = 0.02517587 eigenvalues EBANDS = -559.26077868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34075773 eV energy without entropy = -90.36593360 energy(sigma->0) = -90.34914968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 695 total energy-change (2. order) :-0.4804530E-03 (-0.8444131E-05) number of electron 50.0000059 magnetization augmentation part 2.0535182 magnetization Broyden mixing: rms(total) = 0.10534E-02 rms(broyden)= 0.10528E-02 rms(prec ) = 0.14079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7930 6.9103 3.4568 2.4772 2.2446 0.9707 0.9707 1.1929 1.1929 1.1817 1.1817 0.9333 0.9333 0.7282 0.7282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2817.33963133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29620951 PAW double counting = 5695.47407584 -5634.04386962 entropy T*S EENTRO = 0.02517989 eigenvalues EBANDS = -559.28507178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34123818 eV energy without entropy = -90.36641807 energy(sigma->0) = -90.34963148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1088241E-03 (-0.1122074E-05) number of electron 50.0000059 magnetization augmentation part 2.0535908 magnetization Broyden mixing: rms(total) = 0.62202E-03 rms(broyden)= 0.62194E-03 rms(prec ) = 0.86339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8599 7.3151 3.9898 2.5542 2.3219 1.5238 1.5238 1.0295 1.0295 1.1372 1.1372 1.0374 0.9214 0.9214 0.7279 0.7279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2817.32227734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29484596 PAW double counting = 5694.96836047 -5633.53792154 entropy T*S EENTRO = 0.02517530 eigenvalues EBANDS = -559.30139918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34134701 eV energy without entropy = -90.36652230 energy(sigma->0) = -90.34973877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.9799242E-04 (-0.2419976E-05) number of electron 50.0000059 magnetization augmentation part 2.0535795 magnetization Broyden mixing: rms(total) = 0.66329E-03 rms(broyden)= 0.66281E-03 rms(prec ) = 0.85903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8597 7.5680 4.3643 2.7011 2.4153 1.7612 1.0527 1.0527 1.1144 1.1144 1.1064 1.1064 0.7274 0.7274 1.0706 1.0029 0.8703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2817.31823665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29490179 PAW double counting = 5694.70439928 -5633.27388623 entropy T*S EENTRO = 0.02517572 eigenvalues EBANDS = -559.30566823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34144500 eV energy without entropy = -90.36662072 energy(sigma->0) = -90.34983691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.2797943E-04 (-0.5796761E-06) number of electron 50.0000059 magnetization augmentation part 2.0535778 magnetization Broyden mixing: rms(total) = 0.24349E-03 rms(broyden)= 0.24314E-03 rms(prec ) = 0.30936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8642 7.7398 4.5581 2.6489 2.6489 1.9907 1.1710 1.1710 1.0763 1.0763 1.1002 1.1002 1.1782 0.7276 0.7276 0.9429 0.9166 0.9166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2817.31510173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29503291 PAW double counting = 5694.61721279 -5633.18665120 entropy T*S EENTRO = 0.02516804 eigenvalues EBANDS = -559.30900310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34147298 eV energy without entropy = -90.36664101 energy(sigma->0) = -90.34986232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.9036221E-05 (-0.5913602E-06) number of electron 50.0000059 magnetization augmentation part 2.0535778 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.89671813 -Hartree energ DENC = -2817.31074586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29485089 PAW double counting = 5694.39391106 -5632.96328104 entropy T*S EENTRO = 0.02516641 eigenvalues EBANDS = -559.31325280 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34148201 eV energy without entropy = -90.36664843 energy(sigma->0) = -90.34987082 -------------------------------------------------------------------------------------------------------- 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 -79.6315 2 -79.6115 3 -79.5890 4 -79.5616 5 -93.0969 6 -93.0765 7 -92.9455 8 -92.7307 9 -39.5390 10 -39.5180 11 -39.6278 12 -39.6020 13 -39.4335 14 -39.4472 15 -39.6383 16 -39.6526 17 -39.6703 18 -43.9549 E-fermi : -5.6755 XC(G=0): -2.6848 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1496 2.00000 2 -23.9272 2.00000 3 -23.5574 2.00000 4 -23.2626 2.00000 5 -14.1117 2.00000 6 -13.4377 2.00000 7 -12.4906 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0.438E+01 0.349E+02 0.124E+02 0.168E-02 -.234E-02 -.432E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69464 2.60783 4.90387 -0.152249 -0.028165 0.120237 5.64944 5.05462 4.40806 0.069889 -0.106572 -0.016114 2.80968 3.53648 6.66290 -0.037635 0.060994 -0.073360 2.01242 5.74934 5.48627 -0.067054 0.133866 -0.062143 3.26339 2.32364 5.66343 0.018883 -0.159681 -0.168443 6.02992 3.46181 4.50845 -0.084574 0.199463 0.031982 2.31803 5.07776 6.96343 0.085039 -0.265522 0.045592 5.90504 6.64345 4.06221 -0.109894 -0.040764 0.037150 3.44089 1.10929 6.52162 -0.037156 0.113784 -0.112370 2.24476 2.09192 4.57509 0.145036 0.092121 0.286863 6.51217 2.96638 3.19312 0.005251 0.006445 -0.046879 7.05822 3.27272 5.56839 0.024558 0.008468 0.019133 1.08680 5.00597 7.80674 0.063451 0.046537 -0.040520 3.42595 5.77617 7.68246 -0.073699 0.029818 -0.035596 4.73027 7.43010 4.55320 0.097106 -0.045775 -0.014294 6.03768 6.83376 2.58626 0.026362 -0.004052 0.021883 7.15003 7.10764 4.74487 -0.008452 0.036163 -0.020839 1.73153 6.67629 5.42020 0.035136 -0.077129 0.027715 ----------------------------------------------------------------------------------- total drift: 0.012768 -0.006420 -0.012006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3414820134 eV energy without entropy= -90.3666484281 energy(sigma->0) = -90.34987082 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.982 0.004 4.219 2 1.231 2.980 0.004 4.215 3 1.232 2.980 0.004 4.217 4 1.243 2.950 0.010 4.204 5 0.667 0.945 0.307 1.918 6 0.668 0.957 0.312 1.938 7 0.672 0.956 0.300 1.928 8 0.685 0.974 0.204 1.864 9 0.151 0.001 0.000 0.152 10 0.149 0.001 0.000 0.150 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 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.15 15.74 1.15 26.03 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.681 User time (sec): 159.773 System time (sec): 0.908 Elapsed time (sec): 161.019 Maximum memory used (kb): 884816. Average memory used (kb): N/A Minor page faults: 126214 Major page faults: 0 Voluntary context switches: 5248