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 01:56:15 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 0.228 0.489- 5 1.64 6 1.66 2 0.534 0.484 0.431- 6 1.63 8 1.70 3 0.322 0.358 0.670- 7 1.62 5 1.66 4 0.329 0.595 0.534- 18 0.99 7 1.69 8 2.17 5 0.330 0.224 0.572- 9 1.49 10 1.50 1 1.64 3 1.66 6 0.594 0.333 0.450- 11 1.48 12 1.50 2 1.63 1 1.66 7 0.285 0.516 0.676- 14 1.48 13 1.48 3 1.62 4 1.69 8 0.509 0.652 0.428- 16 1.51 17 1.51 15 1.57 2 1.70 4 2.17 9 0.329 0.103 0.660- 5 1.49 10 0.212 0.225 0.479- 5 1.50 11 0.649 0.277 0.324- 6 1.48 12 0.697 0.327 0.558- 6 1.50 13 0.138 0.534 0.688- 7 1.48 14 0.360 0.578 0.788- 7 1.48 15 0.416 0.777 0.444- 8 1.57 16 0.522 0.675 0.280- 8 1.51 17 0.613 0.698 0.528- 8 1.51 18 0.298 0.689 0.532- 4 0.99 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) 0.471584140 0.228138830 0.489482150 0.534159870 0.483696990 0.430601710 0.322434830 0.357967360 0.669998770 0.328652560 0.595194690 0.534037740 0.330442980 0.224091860 0.572049310 0.593765030 0.332722310 0.449901790 0.284985000 0.515869540 0.676490850 0.508887620 0.651612960 0.428182290 0.329431990 0.103454910 0.659628290 0.212313440 0.224730990 0.479314460 0.649100770 0.277375070 0.323876240 0.696535140 0.327184310 0.558459530 0.138088050 0.533699850 0.687974240 0.360439450 0.577549980 0.787840230 0.415737410 0.776751350 0.444018830 0.522272470 0.674997760 0.279685740 0.612942190 0.698096530 0.527991770 0.298313130 0.689382640 0.531524060 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) 0.47158414 0.22813883 0.48948215 0.53415987 0.48369699 0.43060171 0.32243483 0.35796736 0.66999877 0.32865256 0.59519469 0.53403774 0.33044298 0.22409186 0.57204931 0.59376503 0.33272231 0.44990179 0.28498500 0.51586954 0.67649085 0.50888762 0.65161296 0.42818229 0.32943199 0.10345491 0.65962829 0.21231344 0.22473099 0.47931446 0.64910077 0.27737507 0.32387624 0.69653514 0.32718431 0.55845953 0.13808805 0.53369985 0.68797424 0.36043945 0.57754998 0.78784023 0.41573741 0.77675135 0.44401883 0.52227247 0.67499776 0.27968574 0.61294219 0.69809653 0.52799177 0.29831313 0.68938264 0.53152406 position of ions in cartesian coordinates (Angst): 4.71584140 2.28138830 4.89482150 5.34159870 4.83696990 4.30601710 3.22434830 3.57967360 6.69998770 3.28652560 5.95194690 5.34037740 3.30442980 2.24091860 5.72049310 5.93765030 3.32722310 4.49901790 2.84985000 5.15869540 6.76490850 5.08887620 6.51612960 4.28182290 3.29431990 1.03454910 6.59628290 2.12313440 2.24730990 4.79314460 6.49100770 2.77375070 3.23876240 6.96535140 3.27184310 5.58459530 1.38088050 5.33699850 6.87974240 3.60439450 5.77549980 7.87840230 4.15737410 7.76751350 4.44018830 5.22272470 6.74997760 2.79685740 6.12942190 6.98096530 5.27991770 2.98313130 6.89382640 5.31524060 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 1350 Maximum index for augmentation-charges 4071 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3716368E+03 (-0.1429458E+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 = 1116.83041478 -Hartree energ DENC = -2911.69059535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40193653 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00314212 eigenvalues EBANDS = -266.62664876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.63678308 eV energy without entropy = 371.63992520 energy(sigma->0) = 371.63783045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3668424E+03 (-0.3543670E+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 = 1116.83041478 -Hartree energ DENC = -2911.69059535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40193653 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00340880 eigenvalues EBANDS = -633.47560205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.79438070 eV energy without entropy = 4.79097190 energy(sigma->0) = 4.79324444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.9880610E+02 (-0.9842433E+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 = 1116.83041478 -Hartree energ DENC = -2911.69059535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40193653 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01184443 eigenvalues EBANDS = -732.29013334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.01171496 eV energy without entropy = -94.02355938 energy(sigma->0) = -94.01566310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4778674E+01 (-0.4765389E+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 = 1116.83041478 -Hartree energ DENC = -2911.69059535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40193653 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159740 eigenvalues EBANDS = -737.06856026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.79038890 eV energy without entropy = -98.80198631 energy(sigma->0) = -98.79425471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1021243E+00 (-0.1020652E+00) number of electron 50.0000067 magnetization augmentation part 2.6575342 magnetization Broyden mixing: rms(total) = 0.21796E+01 rms(broyden)= 0.21786E+01 rms(prec ) = 0.26843E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -2911.69059535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40193653 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159706 eigenvalues EBANDS = -737.17068422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.89251320 eV energy without entropy = -98.90411027 energy(sigma->0) = -98.89637889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) : 0.8332939E+01 (-0.2880145E+01) number of electron 50.0000059 magnetization augmentation part 2.1072851 magnetization Broyden mixing: rms(total) = 0.11184E+01 rms(broyden)= 0.11180E+01 rms(prec ) = 0.12587E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1867 1.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3010.41068600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89798376 PAW double counting = 3048.99207643 -2987.31444029 entropy T*S EENTRO = 0.01394890 eigenvalues EBANDS = -635.20402313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55957436 eV energy without entropy = -90.57352326 energy(sigma->0) = -90.56422400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8656782E+00 (-0.1772970E+00) number of electron 50.0000058 magnetization augmentation part 2.0223280 magnetization Broyden mixing: rms(total) = 0.46885E+00 rms(broyden)= 0.46879E+00 rms(prec ) = 0.57817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 1.1298 1.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3035.96664353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.95759287 PAW double counting = 4575.21357507 -4513.63156877 entropy T*S EENTRO = 0.01264256 eigenvalues EBANDS = -610.74506029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69389612 eV energy without entropy = -89.70653868 energy(sigma->0) = -89.69811031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3892807E+00 (-0.6184358E-01) number of electron 50.0000058 magnetization augmentation part 2.0423479 magnetization Broyden mixing: rms(total) = 0.15676E+00 rms(broyden)= 0.15674E+00 rms(prec ) = 0.22058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 2.1555 1.1081 1.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3050.86365307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.18697245 PAW double counting = 5256.42601224 -5194.83672279 entropy T*S EENTRO = 0.01170703 eigenvalues EBANDS = -596.69449724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.30461540 eV energy without entropy = -89.31632242 energy(sigma->0) = -89.30851774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8267611E-01 (-0.1261050E-01) number of electron 50.0000058 magnetization augmentation part 2.0465553 magnetization Broyden mixing: rms(total) = 0.44516E-01 rms(broyden)= 0.44493E-01 rms(prec ) = 0.92536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 2.3825 1.1363 1.1363 1.3486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3065.89729426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11485316 PAW double counting = 5503.52670146 -5441.98072711 entropy T*S EENTRO = 0.01177105 eigenvalues EBANDS = -582.46280956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22193929 eV energy without entropy = -89.23371034 energy(sigma->0) = -89.22586297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.1116820E-01 (-0.5093227E-02) number of electron 50.0000058 magnetization augmentation part 2.0347113 magnetization Broyden mixing: rms(total) = 0.34069E-01 rms(broyden)= 0.34055E-01 rms(prec ) = 0.60683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5740 2.3428 2.3428 0.9126 1.1360 1.1360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3075.02234626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49760233 PAW double counting = 5553.12174125 -5491.59353154 entropy T*S EENTRO = 0.01207712 eigenvalues EBANDS = -573.69187997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21077109 eV energy without entropy = -89.22284821 energy(sigma->0) = -89.21479679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2002224E-02 (-0.1135793E-02) number of electron 50.0000058 magnetization augmentation part 2.0403310 magnetization Broyden mixing: rms(total) = 0.12063E-01 rms(broyden)= 0.12057E-01 rms(prec ) = 0.33257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5529 2.7036 2.2402 0.9778 1.0971 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3076.48469916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43196189 PAW double counting = 5488.84647276 -5427.27706190 entropy T*S EENTRO = 0.01201025 eigenvalues EBANDS = -572.20702313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21277331 eV energy without entropy = -89.22478356 energy(sigma->0) = -89.21677673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1884784E-02 (-0.3417811E-03) number of electron 50.0000058 magnetization augmentation part 2.0411058 magnetization Broyden mixing: rms(total) = 0.12321E-01 rms(broyden)= 0.12319E-01 rms(prec ) = 0.24197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5996 2.7407 2.7407 0.9429 1.2669 1.2669 1.1195 1.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3079.09195107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51105174 PAW double counting = 5493.45648389 -5431.88053974 entropy T*S EENTRO = 0.01205260 eigenvalues EBANDS = -569.68732148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21465809 eV energy without entropy = -89.22671069 energy(sigma->0) = -89.21867563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.5487817E-02 (-0.2328346E-03) number of electron 50.0000058 magnetization augmentation part 2.0395110 magnetization Broyden mixing: rms(total) = 0.67821E-02 rms(broyden)= 0.67796E-02 rms(prec ) = 0.12778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7165 3.9059 2.3365 2.3365 0.9304 1.1015 1.1015 1.0099 1.0099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3080.81777777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52175216 PAW double counting = 5486.55748084 -5424.97602993 entropy T*S EENTRO = 0.01217468 eigenvalues EBANDS = -567.98331187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22014591 eV energy without entropy = -89.23232059 energy(sigma->0) = -89.22420414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2567045E-02 (-0.8605129E-04) number of electron 50.0000058 magnetization augmentation part 2.0386539 magnetization Broyden mixing: rms(total) = 0.52595E-02 rms(broyden)= 0.52584E-02 rms(prec ) = 0.86781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7768 4.6865 2.5242 2.3800 1.1881 1.1881 1.0410 0.9075 1.0380 1.0380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3081.92996030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55481580 PAW double counting = 5494.94131712 -5433.36065058 entropy T*S EENTRO = 0.01217004 eigenvalues EBANDS = -566.90597102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22271295 eV energy without entropy = -89.23488300 energy(sigma->0) = -89.22676963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.2859493E-02 (-0.7350880E-04) number of electron 50.0000058 magnetization augmentation part 2.0388211 magnetization Broyden mixing: rms(total) = 0.30624E-02 rms(broyden)= 0.30601E-02 rms(prec ) = 0.49981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8045 5.5335 2.6602 2.1781 1.5281 1.0564 1.0564 1.1309 1.1309 0.8853 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3082.14824718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54859452 PAW double counting = 5491.21834163 -5429.63839508 entropy T*S EENTRO = 0.01213160 eigenvalues EBANDS = -566.68356392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22557245 eV energy without entropy = -89.23770405 energy(sigma->0) = -89.22961631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1160314E-02 (-0.1268127E-04) number of electron 50.0000058 magnetization augmentation part 2.0392716 magnetization Broyden mixing: rms(total) = 0.23213E-02 rms(broyden)= 0.23209E-02 rms(prec ) = 0.35986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9052 6.2144 2.8987 2.4029 1.9735 0.9300 1.0578 1.0578 1.1447 1.1447 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3082.08474357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53890204 PAW double counting = 5489.54221642 -5427.96119129 entropy T*S EENTRO = 0.01213456 eigenvalues EBANDS = -566.73961690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22673276 eV energy without entropy = -89.23886732 energy(sigma->0) = -89.23077762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1036315E-02 (-0.1538587E-04) number of electron 50.0000058 magnetization augmentation part 2.0394993 magnetization Broyden mixing: rms(total) = 0.10167E-02 rms(broyden)= 0.10155E-02 rms(prec ) = 0.16762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9278 6.5579 3.0448 2.3063 2.3063 1.6443 1.0511 1.0511 1.1238 1.1238 0.9146 1.0049 1.0049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3082.12673279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53713980 PAW double counting = 5491.28942066 -5429.70869907 entropy T*S EENTRO = 0.01214363 eigenvalues EBANDS = -566.69660729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22776908 eV energy without entropy = -89.23991270 energy(sigma->0) = -89.23181695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.4555019E-03 (-0.5495563E-05) number of electron 50.0000058 magnetization augmentation part 2.0392157 magnetization Broyden mixing: rms(total) = 0.79985E-03 rms(broyden)= 0.79941E-03 rms(prec ) = 0.11199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9478 7.1484 3.6062 2.5489 2.2151 1.0626 1.0626 1.4467 1.0854 1.0854 0.9389 0.9576 1.0821 1.0821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3082.11510231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53681187 PAW double counting = 5492.52268370 -5430.94248510 entropy T*S EENTRO = 0.01214645 eigenvalues EBANDS = -566.70784516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22822458 eV energy without entropy = -89.24037103 energy(sigma->0) = -89.23227339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.9371452E-04 (-0.8016869E-06) number of electron 50.0000058 magnetization augmentation part 2.0392381 magnetization Broyden mixing: rms(total) = 0.41787E-03 rms(broyden)= 0.41779E-03 rms(prec ) = 0.61729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9596 7.2440 3.8498 2.5692 2.1019 1.6420 1.6420 1.0591 1.0591 1.1377 1.1377 1.1098 0.9280 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3082.11595808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53645160 PAW double counting = 5492.43028321 -5430.84991490 entropy T*S EENTRO = 0.01214055 eigenvalues EBANDS = -566.70688665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22831829 eV energy without entropy = -89.24045884 energy(sigma->0) = -89.23236514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.9884558E-04 (-0.2272490E-05) number of electron 50.0000058 magnetization augmentation part 2.0393473 magnetization Broyden mixing: rms(total) = 0.65745E-03 rms(broyden)= 0.65702E-03 rms(prec ) = 0.84657E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0000 7.5343 4.5799 2.6248 2.6248 1.9683 1.4383 1.0773 1.0773 1.1237 1.1237 0.9814 0.9814 0.9100 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3082.10333976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53605113 PAW double counting = 5491.80539351 -5430.22482924 entropy T*S EENTRO = 0.01213376 eigenvalues EBANDS = -566.71939252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22841714 eV energy without entropy = -89.24055090 energy(sigma->0) = -89.23246173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2918739E-04 (-0.4667055E-06) number of electron 50.0000058 magnetization augmentation part 2.0392884 magnetization Broyden mixing: rms(total) = 0.35819E-03 rms(broyden)= 0.35815E-03 rms(prec ) = 0.45940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9737 7.7321 4.6837 2.8602 2.4805 2.0157 1.5211 1.1024 1.1024 1.0097 1.0097 1.1150 1.1150 0.9336 0.9336 0.9824 0.9824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3082.10561880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53628833 PAW double counting = 5492.00820988 -5430.42778581 entropy T*S EENTRO = 0.01213859 eigenvalues EBANDS = -566.71724448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22844633 eV energy without entropy = -89.24058491 energy(sigma->0) = -89.23249252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.6609643E-05 (-0.4580459E-06) number of electron 50.0000058 magnetization augmentation part 2.0392884 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.83041478 -Hartree energ DENC = -3082.11009362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53655379 PAW double counting = 5492.15017781 -5430.56983499 entropy T*S EENTRO = 0.01214141 eigenvalues EBANDS = -566.71296332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22845294 eV energy without entropy = -89.24059434 energy(sigma->0) = -89.23250007 -------------------------------------------------------------------------------------------------------- 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 -79.4948 2 -79.0758 3 -80.0249 4 -80.8912 5 -93.2385 6 -92.8456 7 -93.6080 8 -92.8017 9 -39.7444 10 -39.7252 11 -39.3614 12 -39.3800 13 -40.1170 14 -40.1158 15 -38.6774 16 -38.9949 17 -39.1530 18 -44.5576 E-fermi : -5.0611 XC(G=0): -2.6005 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2896 2.00000 2 -24.1991 2.00000 3 -23.5718 2.00000 4 -22.9064 2.00000 5 -14.2873 2.00000 6 -13.3572 2.00000 7 -12.9558 2.00000 8 -11.8668 2.00000 9 -10.6768 2.00000 10 -10.2661 2.00000 11 -9.6768 2.00000 12 -9.2856 2.00000 13 -9.2101 2.00000 14 -8.7102 2.00000 15 -8.6459 2.00000 16 -8.3184 2.00000 17 -8.1619 2.00000 18 -7.5778 2.00000 19 -7.2904 2.00000 20 -7.0550 2.00000 21 -6.6900 2.00000 22 -6.4064 2.00000 23 -6.1301 2.00000 24 -5.5835 2.00138 25 -5.2244 1.98829 26 -0.1252 -0.00000 27 -0.0415 -0.00000 28 0.1645 -0.00000 29 0.6370 0.00000 30 0.9180 0.00000 31 1.1781 0.00000 32 1.2879 0.00000 33 1.4112 0.00000 34 1.5379 0.00000 35 1.6326 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2902 2.00000 2 -24.1995 2.00000 3 -23.5723 2.00000 4 -22.9069 2.00000 5 -14.2875 2.00000 6 -13.3577 2.00000 7 -12.9560 2.00000 8 -11.8676 2.00000 9 -10.6765 2.00000 10 -10.2661 2.00000 11 -9.6775 2.00000 12 -9.2858 2.00000 13 -9.2124 2.00000 14 -8.7090 2.00000 15 -8.6464 2.00000 16 -8.3193 2.00000 17 -8.1626 2.00000 18 -7.5783 2.00000 19 -7.2909 2.00000 20 -7.0565 2.00000 21 -6.6907 2.00000 22 -6.4084 2.00000 23 -6.1314 2.00000 24 -5.5846 2.00135 25 -5.2250 1.98977 26 -0.1184 -0.00000 27 0.0704 -0.00000 28 0.2566 -0.00000 29 0.6296 0.00000 30 0.7501 0.00000 31 1.0189 0.00000 32 1.2092 0.00000 33 1.3572 0.00000 34 1.5156 0.00000 35 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-460.63672 E(xc) -204.04287 -203.04988 -204.38549 -0.03950 -0.17814 -0.60131 Local -1528.68853 -3598.78199 -795.52396 144.69507 193.62636 1102.59313 n-local 13.45364 15.84866 14.77387 -2.59299 0.76635 2.63329 augment 8.02315 5.67126 8.30248 0.84511 0.07310 0.34655 Kinetic 758.76668 709.51056 767.80678 9.55211 3.38404 12.14206 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9185082 -5.1729617 -2.6945808 0.9968484 -0.2423817 -1.7082636 in kB -4.6759676 -8.2880020 -4.3171963 1.5971279 -0.3883384 -2.7369412 external PRESSURE = -5.7603886 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.2284529360 eV energy without entropy= -89.2405943431 energy(sigma->0) = -89.23250007 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.969 0.005 4.212 2 1.232 2.969 0.004 4.205 3 1.236 2.973 0.005 4.215 4 1.253 2.942 0.010 4.205 5 0.672 0.949 0.299 1.920 6 0.668 0.949 0.307 1.924 7 0.679 0.964 0.294 1.937 8 0.661 0.887 0.212 1.759 9 0.152 0.001 0.000 0.152 10 0.150 0.001 0.000 0.151 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.152 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 0.149 0.001 0.000 0.150 17 0.148 0.001 0.000 0.149 18 0.145 0.006 0.000 0.151 -------------------------------------------------- tot 9.14 15.61 1.14 25.89 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 159.610 User time (sec): 158.734 System time (sec): 0.876 Elapsed time (sec): 159.717 Maximum memory used (kb): 881012. Average memory used (kb): N/A Minor page faults: 152916 Major page faults: 0 Voluntary context switches: 2859