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 04:11:11 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 0.464 0.252 0.489- 6 1.64 5 1.64 2 0.529 0.485 0.371- 6 1.64 8 1.65 3 0.319 0.363 0.689- 5 1.64 7 1.65 4 0.268 0.618 0.601- 18 0.96 7 1.66 5 0.329 0.240 0.581- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.587 0.343 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.253 0.509 0.725- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.550 0.648 0.363- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.336 0.112 0.656- 5 1.49 10 0.211 0.243 0.490- 5 1.49 11 0.649 0.266 0.320- 6 1.48 12 0.685 0.372 0.539- 6 1.49 13 0.106 0.492 0.741- 7 1.48 14 0.320 0.557 0.849- 7 1.49 15 0.421 0.711 0.323- 8 1.49 16 0.656 0.682 0.266- 8 1.49 17 0.589 0.701 0.498- 8 1.50 18 0.340 0.681 0.601- 4 0.96 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) 0.464106020 0.251688260 0.489318550 0.529263660 0.484563020 0.370504160 0.319427280 0.362507860 0.689006420 0.267974330 0.617805730 0.601133080 0.328610250 0.239660970 0.580904790 0.586524830 0.342808230 0.430237150 0.252551050 0.508618620 0.725202320 0.549512690 0.647886670 0.363385570 0.336313770 0.111643340 0.655975770 0.210701830 0.242670260 0.490384910 0.648769130 0.266379580 0.319517280 0.684579940 0.371777240 0.538735300 0.106348090 0.491777840 0.741217570 0.319668080 0.557020490 0.849140020 0.420506090 0.711039980 0.322521120 0.656384200 0.682401020 0.265556140 0.588639450 0.701349240 0.497509090 0.340205400 0.680919560 0.600808910 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) 0.46410602 0.25168826 0.48931855 0.52926366 0.48456302 0.37050416 0.31942728 0.36250786 0.68900642 0.26797433 0.61780573 0.60113308 0.32861025 0.23966097 0.58090479 0.58652483 0.34280823 0.43023715 0.25255105 0.50861862 0.72520232 0.54951269 0.64788667 0.36338557 0.33631377 0.11164334 0.65597577 0.21070183 0.24267026 0.49038491 0.64876913 0.26637958 0.31951728 0.68457994 0.37177724 0.53873530 0.10634809 0.49177784 0.74121757 0.31966808 0.55702049 0.84914002 0.42050609 0.71103998 0.32252112 0.65638420 0.68240102 0.26555614 0.58863945 0.70134924 0.49750909 0.34020540 0.68091956 0.60080891 position of ions in cartesian coordinates (Angst): 4.64106020 2.51688260 4.89318550 5.29263660 4.84563020 3.70504160 3.19427280 3.62507860 6.89006420 2.67974330 6.17805730 6.01133080 3.28610250 2.39660970 5.80904790 5.86524830 3.42808230 4.30237150 2.52551050 5.08618620 7.25202320 5.49512690 6.47886670 3.63385570 3.36313770 1.11643340 6.55975770 2.10701830 2.42670260 4.90384910 6.48769130 2.66379580 3.19517280 6.84579940 3.71777240 5.38735300 1.06348090 4.91777840 7.41217570 3.19668080 5.57020490 8.49140020 4.20506090 7.11039980 3.22521120 6.56384200 6.82401020 2.65556140 5.88639450 7.01349240 4.97509090 3.40205400 6.80919560 6.00808910 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4068 (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) : 0.3641353E+03 (-0.1433227E+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 = 864.19694200 -Hartree energ DENC = -2658.13469779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86116398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00885154 eigenvalues EBANDS = -274.52180547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.13527225 eV energy without entropy = 364.12642071 energy(sigma->0) = 364.13232174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3622450E+03 (-0.3501614E+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 = 864.19694200 -Hartree energ DENC = -2658.13469779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86116398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00893011 eigenvalues EBANDS = -636.76692542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.89023087 eV energy without entropy = 1.88130076 energy(sigma->0) = 1.88725417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9752980E+02 (-0.9719209E+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 = 864.19694200 -Hartree energ DENC = -2658.13469779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86116398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02096004 eigenvalues EBANDS = -734.30875934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63957312 eV energy without entropy = -95.66053316 energy(sigma->0) = -95.64655980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4607575E+01 (-0.4596782E+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 = 864.19694200 -Hartree energ DENC = -2658.13469779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86116398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02681927 eigenvalues EBANDS = -738.92219394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24714849 eV energy without entropy = -100.27396776 energy(sigma->0) = -100.25608825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.9084742E-01 (-0.9081842E-01) number of electron 50.0000208 magnetization augmentation part 2.6744267 magnetization Broyden mixing: rms(total) = 0.22242E+01 rms(broyden)= 0.22232E+01 rms(prec ) = 0.27358E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2658.13469779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86116398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02640023 eigenvalues EBANDS = -739.01262233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33799591 eV energy without entropy = -100.36439614 energy(sigma->0) = -100.34679599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8659837E+01 (-0.3097402E+01) number of electron 50.0000183 magnetization augmentation part 2.1120546 magnetization Broyden mixing: rms(total) = 0.11728E+01 rms(broyden)= 0.11724E+01 rms(prec ) = 0.13060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 1.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2761.35562509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64214707 PAW double counting = 3105.99136839 -3044.41058969 entropy T*S EENTRO = 0.02312908 eigenvalues EBANDS = -632.40068231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67815936 eV energy without entropy = -91.70128844 energy(sigma->0) = -91.68586905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8182891E+00 (-0.1855740E+00) number of electron 50.0000179 magnetization augmentation part 2.0230855 magnetization Broyden mixing: rms(total) = 0.48443E+00 rms(broyden)= 0.48436E+00 rms(prec ) = 0.59095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 1.1469 1.3687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2787.73519874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74586692 PAW double counting = 4739.85165668 -4678.38358722 entropy T*S EENTRO = 0.02160799 eigenvalues EBANDS = -607.19230906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85987025 eV energy without entropy = -90.88147824 energy(sigma->0) = -90.86707291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3813509E+00 (-0.5548608E-01) number of electron 50.0000180 magnetization augmentation part 2.0469925 magnetization Broyden mixing: rms(total) = 0.16980E+00 rms(broyden)= 0.16978E+00 rms(prec ) = 0.23100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.2024 1.0997 1.0997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2802.49161021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96978866 PAW double counting = 5444.56373447 -5383.09621719 entropy T*S EENTRO = 0.02063142 eigenvalues EBANDS = -593.27693970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47851936 eV energy without entropy = -90.49915078 energy(sigma->0) = -90.48539650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8734218E-01 (-0.1380029E-01) number of electron 50.0000179 magnetization augmentation part 2.0503863 magnetization Broyden mixing: rms(total) = 0.43076E-01 rms(broyden)= 0.43053E-01 rms(prec ) = 0.85662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 2.3862 1.1070 1.1070 1.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2818.62788440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01322851 PAW double counting = 5758.08669283 -5696.67623944 entropy T*S EENTRO = 0.02022290 eigenvalues EBANDS = -578.03929078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39117718 eV energy without entropy = -90.41140008 energy(sigma->0) = -90.39791815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5629751E-02 (-0.4964753E-02) number of electron 50.0000179 magnetization augmentation part 2.0392796 magnetization Broyden mixing: rms(total) = 0.33024E-01 rms(broyden)= 0.33010E-01 rms(prec ) = 0.55077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 2.2596 2.2596 0.9210 1.1235 1.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2827.54240324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39047870 PAW double counting = 5795.84751677 -5734.45224094 entropy T*S EENTRO = 0.01983859 eigenvalues EBANDS = -569.48083049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38554743 eV energy without entropy = -90.40538601 energy(sigma->0) = -90.39216029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3536353E-02 (-0.7661990E-03) number of electron 50.0000179 magnetization augmentation part 2.0420895 magnetization Broyden mixing: rms(total) = 0.12983E-01 rms(broyden)= 0.12982E-01 rms(prec ) = 0.32121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5481 2.6718 1.9593 1.0385 1.1656 1.2267 1.2267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2828.16452876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32101931 PAW double counting = 5740.55464065 -5679.12464882 entropy T*S EENTRO = 0.01982474 eigenvalues EBANDS = -568.82748410 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38908378 eV energy without entropy = -90.40890852 energy(sigma->0) = -90.39569203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3189117E-02 (-0.7436008E-03) number of electron 50.0000179 magnetization augmentation part 2.0462857 magnetization Broyden mixing: rms(total) = 0.13775E-01 rms(broyden)= 0.13765E-01 rms(prec ) = 0.24155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 2.6282 2.6282 0.9617 1.1364 1.1364 1.0574 1.0574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2830.68799184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39733091 PAW double counting = 5740.93033338 -5679.48764874 entropy T*S EENTRO = 0.01962973 eigenvalues EBANDS = -566.39601954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39227290 eV energy without entropy = -90.41190263 energy(sigma->0) = -90.39881614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.2500874E-02 (-0.2019539E-03) number of electron 50.0000179 magnetization augmentation part 2.0444153 magnetization Broyden mixing: rms(total) = 0.82105E-02 rms(broyden)= 0.82084E-02 rms(prec ) = 0.15426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6453 3.3333 2.5430 2.0510 0.9285 1.0873 1.0873 1.0659 1.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2831.61683273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38823860 PAW double counting = 5723.08250455 -5661.63788573 entropy T*S EENTRO = 0.01958762 eigenvalues EBANDS = -565.46247928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39477377 eV energy without entropy = -90.41436140 energy(sigma->0) = -90.40130298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3205950E-02 (-0.1427683E-03) number of electron 50.0000179 magnetization augmentation part 2.0430567 magnetization Broyden mixing: rms(total) = 0.69619E-02 rms(broyden)= 0.69593E-02 rms(prec ) = 0.10333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6982 4.2985 2.4264 2.4264 1.1474 1.1474 1.0595 0.8898 0.9444 0.9444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2833.15727103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42901918 PAW double counting = 5733.81311561 -5672.36885620 entropy T*S EENTRO = 0.01946711 eigenvalues EBANDS = -563.96554759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39797972 eV energy without entropy = -90.41744683 energy(sigma->0) = -90.40446876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1930298E-02 (-0.3483179E-04) number of electron 50.0000179 magnetization augmentation part 2.0421441 magnetization Broyden mixing: rms(total) = 0.52700E-02 rms(broyden)= 0.52691E-02 rms(prec ) = 0.75761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7833 5.1814 2.6927 2.3383 1.4683 1.0558 1.0558 1.0818 1.0818 0.9387 0.9387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2833.66887684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44252091 PAW double counting = 5737.37277770 -5675.93087775 entropy T*S EENTRO = 0.01943101 eigenvalues EBANDS = -563.46697824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39991002 eV energy without entropy = -90.41934103 energy(sigma->0) = -90.40638702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1514515E-02 (-0.1060774E-03) number of electron 50.0000179 magnetization augmentation part 2.0445078 magnetization Broyden mixing: rms(total) = 0.40709E-02 rms(broyden)= 0.40653E-02 rms(prec ) = 0.55614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8427 5.8681 2.8196 2.6083 1.7699 1.0178 1.0178 1.1372 1.1372 1.0755 0.9470 0.8712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2833.52725085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42248301 PAW double counting = 5729.93919771 -5668.49201163 entropy T*S EENTRO = 0.01944716 eigenvalues EBANDS = -563.59538313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40142453 eV energy without entropy = -90.42087169 energy(sigma->0) = -90.40790692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.7397229E-03 (-0.1704609E-04) number of electron 50.0000179 magnetization augmentation part 2.0442018 magnetization Broyden mixing: rms(total) = 0.25626E-02 rms(broyden)= 0.25623E-02 rms(prec ) = 0.31984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8584 6.3236 3.0172 2.3683 2.2231 1.0369 1.0369 1.1632 1.1632 1.0426 1.0426 0.9415 0.9415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2833.62967608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42485387 PAW double counting = 5733.06175062 -5671.61602588 entropy T*S EENTRO = 0.01944900 eigenvalues EBANDS = -563.49460899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40216426 eV energy without entropy = -90.42161326 energy(sigma->0) = -90.40864726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3066590E-03 (-0.7597906E-05) number of electron 50.0000179 magnetization augmentation part 2.0440635 magnetization Broyden mixing: rms(total) = 0.10900E-02 rms(broyden)= 0.10892E-02 rms(prec ) = 0.14637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9441 6.9571 3.4658 2.4454 2.4454 1.6440 1.0455 1.0455 1.1734 1.1734 1.0512 1.0512 0.8878 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2833.57118386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42086008 PAW double counting = 5733.54697138 -5672.10073789 entropy T*S EENTRO = 0.01942772 eigenvalues EBANDS = -563.54990155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40247092 eV energy without entropy = -90.42189864 energy(sigma->0) = -90.40894682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1601950E-03 (-0.4865531E-05) number of electron 50.0000179 magnetization augmentation part 2.0435351 magnetization Broyden mixing: rms(total) = 0.78554E-03 rms(broyden)= 0.78434E-03 rms(prec ) = 0.10074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9289 7.3229 3.9934 2.6274 2.1997 1.5979 1.0516 1.0516 1.1640 1.1640 1.1089 1.1089 0.9492 0.8961 0.7690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2833.61895839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42406311 PAW double counting = 5735.94203770 -5674.49665691 entropy T*S EENTRO = 0.01941692 eigenvalues EBANDS = -563.50462673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40263111 eV energy without entropy = -90.42204803 energy(sigma->0) = -90.40910342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2225947E-04 (-0.4639276E-06) number of electron 50.0000179 magnetization augmentation part 2.0435697 magnetization Broyden mixing: rms(total) = 0.67251E-03 rms(broyden)= 0.67245E-03 rms(prec ) = 0.84685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9382 7.5037 4.0353 2.5817 2.0115 2.0115 1.0612 1.0612 1.2177 1.2177 1.3475 1.3475 1.1113 0.8878 0.8387 0.8387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2833.60881540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42346728 PAW double counting = 5735.41017415 -5673.96467536 entropy T*S EENTRO = 0.01942758 eigenvalues EBANDS = -563.51432481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40265337 eV energy without entropy = -90.42208095 energy(sigma->0) = -90.40912923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.5092206E-04 (-0.1086300E-05) number of electron 50.0000179 magnetization augmentation part 2.0436700 magnetization Broyden mixing: rms(total) = 0.32480E-03 rms(broyden)= 0.32455E-03 rms(prec ) = 0.41815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9575 7.7248 4.4410 2.7352 2.7352 2.1741 1.5731 1.0591 1.0591 1.0402 1.0402 1.0949 1.0949 0.9092 0.9092 0.8947 0.8354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2833.59125290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42288400 PAW double counting = 5734.06545791 -5672.61984455 entropy T*S EENTRO = 0.01943948 eigenvalues EBANDS = -563.53148144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40270429 eV energy without entropy = -90.42214377 energy(sigma->0) = -90.40918412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8469425E-05 (-0.4452927E-06) number of electron 50.0000179 magnetization augmentation part 2.0436700 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.19694200 -Hartree energ DENC = -2833.58480840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42257276 PAW double counting = 5734.01557031 -5672.56984843 entropy T*S EENTRO = 0.01943071 eigenvalues EBANDS = -563.53772291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40271276 eV energy without entropy = -90.42214347 energy(sigma->0) = -90.40918966 -------------------------------------------------------------------------------------------------------- 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 -79.6987 2 -79.6885 3 -79.6544 4 -79.6356 5 -93.0969 6 -93.0986 7 -92.9932 8 -92.8206 9 -39.6727 10 -39.6265 11 -39.6334 12 -39.6393 13 -39.5713 14 -39.6713 15 -39.7506 16 -39.7715 17 -39.8275 18 -44.1109 E-fermi : -5.7946 XC(G=0): -2.6636 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2255 2.00000 2 -24.0244 2.00000 3 -23.6829 2.00000 4 -23.3585 2.00000 5 -14.0941 2.00000 6 -13.3871 2.00000 7 -12.6433 2.00000 8 -11.6188 2.00000 9 -10.5615 2.00000 10 -9.7663 2.00000 11 -9.4586 2.00000 12 -9.3142 2.00000 13 -9.0011 2.00000 14 -8.6162 2.00000 15 -8.4705 2.00000 16 -8.1830 2.00000 17 -7.9185 2.00000 18 -7.6517 2.00000 19 -7.1322 2.00000 20 -6.8445 2.00000 21 -6.7004 2.00000 22 -6.5329 2.00000 23 -6.4673 2.00002 24 -6.1527 2.02962 25 -5.9499 1.96758 26 -0.0430 0.00000 27 0.0867 0.00000 28 0.5445 0.00000 29 0.6071 0.00000 30 0.7084 0.00000 31 1.1361 0.00000 32 1.3967 0.00000 33 1.5213 0.00000 34 1.5574 0.00000 35 1.7223 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2261 2.00000 2 -24.0249 2.00000 3 -23.6834 2.00000 4 -23.3590 2.00000 5 -14.0943 2.00000 6 -13.3874 2.00000 7 -12.6439 2.00000 8 -11.6191 2.00000 9 -10.5610 2.00000 10 -9.7662 2.00000 11 -9.4612 2.00000 12 -9.3145 2.00000 13 -9.0008 2.00000 14 -8.6167 2.00000 15 -8.4704 2.00000 16 -8.1826 2.00000 17 -7.9193 2.00000 18 -7.6523 2.00000 19 -7.1349 2.00000 20 -6.8458 2.00000 21 -6.7014 2.00000 22 -6.5329 2.00000 23 -6.4703 2.00002 24 -6.1466 2.03205 25 -5.9560 1.98352 26 0.0227 0.00000 27 0.1400 0.00000 28 0.5410 0.00000 29 0.6515 0.00000 30 0.7577 0.00000 31 0.8897 0.00000 32 1.2768 0.00000 33 1.4351 0.00000 34 1.6614 0.00000 35 1.7179 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.426E+02 0.171E+03 0.514E+02 0.449E+02 -.186E+03 -.578E+02 -.230E+01 0.158E+02 0.643E+01 0.192E-04 -.435E-07 0.520E-03 -.175E+02 -.404E+02 0.128E+03 0.222E+01 0.358E+02 -.139E+03 0.153E+02 0.466E+01 0.106E+02 0.101E-02 0.497E-03 0.357E-03 0.176E+02 0.631E+02 -.157E+03 -.659E+01 -.671E+02 0.172E+03 -.110E+02 0.404E+01 -.144E+02 0.630E-04 -.659E-03 0.220E-03 0.106E+03 -.141E+03 0.506E+02 -.135E+03 0.135E+03 -.743E+02 0.287E+02 0.529E+01 0.238E+02 -.671E-03 0.680E-03 -.129E-03 0.101E+03 0.142E+03 -.380E+01 -.103E+03 -.145E+03 0.339E+01 0.282E+01 0.226E+01 0.361E+00 -.889E-03 -.208E-03 0.933E-03 -.159E+03 0.599E+02 0.309E+02 0.163E+03 -.607E+02 -.310E+02 -.386E+01 0.774E+00 0.420E-01 0.121E-02 -.223E-03 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2.39661 5.80905 0.003920 -0.017993 -0.047760 5.86525 3.42808 4.30237 0.026852 0.017777 -0.022443 2.52551 5.08619 7.25202 -0.013682 0.120180 -0.153293 5.49513 6.47887 3.63386 -0.097584 0.024345 -0.016181 3.36314 1.11643 6.55976 0.015428 0.003155 0.020733 2.10702 2.42670 4.90385 -0.056083 -0.003527 -0.028639 6.48769 2.66380 3.19517 0.015597 -0.040954 -0.040679 6.84580 3.71777 5.38735 -0.007777 0.002131 0.032296 1.06348 4.91778 7.41218 -0.080123 -0.051011 0.047104 3.19668 5.57020 8.49140 0.007812 0.007748 -0.040579 4.20506 7.11040 3.22521 0.053255 -0.053055 -0.005929 6.56384 6.82401 2.65556 0.021520 0.012388 -0.032047 5.88639 7.01349 4.97509 -0.007150 -0.004030 0.052489 3.40205 6.80920 6.00809 0.452921 0.308032 0.033409 ----------------------------------------------------------------------------------- total drift: 0.020555 -0.010920 0.030813 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4027127627 eV energy without entropy= -90.4221434692 energy(sigma->0) = -90.40918966 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.980 0.005 4.219 2 1.234 2.974 0.005 4.213 3 1.236 2.974 0.005 4.215 4 1.244 2.951 0.011 4.206 5 0.671 0.960 0.310 1.941 6 0.670 0.961 0.311 1.942 7 0.674 0.959 0.297 1.930 8 0.686 0.979 0.204 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 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): 159.946 User time (sec): 159.070 System time (sec): 0.876 Elapsed time (sec): 160.518 Maximum memory used (kb): 894688. Average memory used (kb): N/A Minor page faults: 174166 Major page faults: 0 Voluntary context switches: 4617