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 2024.09.29 23:30:41 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 0.216 0.488- 5 1.64 6 1.65 2 0.556 0.458 0.402- 6 1.64 8 1.64 3 0.331 0.355 0.674- 7 1.64 5 1.65 4 0.366 0.587 0.544- 7 1.64 8 1.65 5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.298 0.516 0.675- 13 1.48 14 1.49 4 1.64 3 1.64 8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.332 0.102 0.667- 5 1.48 10 0.217 0.225 0.486- 5 1.49 11 0.663 0.243 0.324- 6 1.48 12 0.697 0.318 0.558- 6 1.49 13 0.151 0.538 0.665- 7 1.48 14 0.355 0.574 0.799- 7 1.49 15 0.333 0.836 0.415- 18 0.75 16 0.474 0.683 0.332- 8 1.48 17 0.606 0.670 0.540- 8 1.49 18 0.319 0.818 0.487- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471657730 0.216218040 0.488069270 0.556298680 0.458409390 0.401940500 0.331378520 0.355057030 0.674176030 0.366354520 0.586813810 0.544038210 0.334354960 0.221001160 0.577905910 0.601827610 0.306833050 0.443729690 0.297983070 0.515671730 0.674782950 0.503179500 0.604731290 0.453942540 0.331591260 0.102070750 0.666665800 0.217390130 0.224660740 0.485697600 0.662675620 0.243463470 0.324289830 0.696534330 0.317912440 0.558053780 0.151477050 0.537833750 0.665019530 0.355357220 0.573851920 0.798874090 0.333187600 0.836493250 0.415491840 0.474026650 0.683419460 0.332237850 0.605912340 0.670329790 0.539600480 0.318899330 0.817746910 0.486542110 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) 0.47165773 0.21621804 0.48806927 0.55629868 0.45840939 0.40194050 0.33137852 0.35505703 0.67417603 0.36635452 0.58681381 0.54403821 0.33435496 0.22100116 0.57790591 0.60182761 0.30683305 0.44372969 0.29798307 0.51567173 0.67478295 0.50317950 0.60473129 0.45394254 0.33159126 0.10207075 0.66666580 0.21739013 0.22466074 0.48569760 0.66267562 0.24346347 0.32428983 0.69653433 0.31791244 0.55805378 0.15147705 0.53783375 0.66501953 0.35535722 0.57385192 0.79887409 0.33318760 0.83649325 0.41549184 0.47402665 0.68341946 0.33223785 0.60591234 0.67032979 0.53960048 0.31889933 0.81774691 0.48654211 position of ions in cartesian coordinates (Angst): 4.71657730 2.16218040 4.88069270 5.56298680 4.58409390 4.01940500 3.31378520 3.55057030 6.74176030 3.66354520 5.86813810 5.44038210 3.34354960 2.21001160 5.77905910 6.01827610 3.06833050 4.43729690 2.97983070 5.15671730 6.74782950 5.03179500 6.04731290 4.53942540 3.31591260 1.02070750 6.66665800 2.17390130 2.24660740 4.85697600 6.62675620 2.43463470 3.24289830 6.96534330 3.17912440 5.58053780 1.51477050 5.37833750 6.65019530 3.55357220 5.73851920 7.98874090 3.33187600 8.36493250 4.15491840 4.74026650 6.83419460 3.32237850 6.05912340 6.70329790 5.39600480 3.18899330 8.17746910 4.86542110 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1339 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3765911E+03 (-0.1428366E+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 = 1105.09731591 -Hartree energ DENC = -2895.23415899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26157968 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00652416 eigenvalues EBANDS = -266.26500340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.59107535 eV energy without entropy = 376.58455119 energy(sigma->0) = 376.58890063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3727257E+03 (-0.3590652E+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 = 1105.09731591 -Hartree energ DENC = -2895.23415899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26157968 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00495170 eigenvalues EBANDS = -638.98911582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.86539047 eV energy without entropy = 3.86043877 energy(sigma->0) = 3.86373991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1006547E+03 (-0.1003251E+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 = 1105.09731591 -Hartree energ DENC = -2895.23415899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26157968 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01534671 eigenvalues EBANDS = -739.65423964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.78933834 eV energy without entropy = -96.80468505 energy(sigma->0) = -96.79445391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4344073E+01 (-0.4334259E+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 = 1105.09731591 -Hartree energ DENC = -2895.23415899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26157968 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02030465 eigenvalues EBANDS = -744.00327028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.13341104 eV energy without entropy = -101.15371569 energy(sigma->0) = -101.14017926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8477388E-01 (-0.8473692E-01) number of electron 49.9999877 magnetization augmentation part 2.6983303 magnetization Broyden mixing: rms(total) = 0.22755E+01 rms(broyden)= 0.22746E+01 rms(prec ) = 0.27775E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -2895.23415899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26157968 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01988891 eigenvalues EBANDS = -744.08762843 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21818492 eV energy without entropy = -101.23807384 energy(sigma->0) = -101.22481456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8644404E+01 (-0.3082698E+01) number of electron 49.9999893 magnetization augmentation part 2.1310883 magnetization Broyden mixing: rms(total) = 0.11930E+01 rms(broyden)= 0.11927E+01 rms(prec ) = 0.13257E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 1.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -2997.26284976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.06622619 PAW double counting = 3165.29680373 -3103.68987692 entropy T*S EENTRO = 0.01862389 eigenvalues EBANDS = -638.73517492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.57378068 eV energy without entropy = -92.59240457 energy(sigma->0) = -92.57998864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8746072E+00 (-0.1689394E+00) number of electron 49.9999894 magnetization augmentation part 2.0444551 magnetization Broyden mixing: rms(total) = 0.48135E+00 rms(broyden)= 0.48128E+00 rms(prec ) = 0.58604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 1.1116 1.4458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3024.08658743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.24721600 PAW double counting = 4899.62615317 -4838.14883522 entropy T*S EENTRO = 0.01632448 eigenvalues EBANDS = -613.08591160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69917349 eV energy without entropy = -91.71549797 energy(sigma->0) = -91.70461498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3810387E+00 (-0.5578147E-01) number of electron 49.9999894 magnetization augmentation part 2.0637888 magnetization Broyden mixing: rms(total) = 0.16272E+00 rms(broyden)= 0.16271E+00 rms(prec ) = 0.22279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.1903 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3039.98396920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54878829 PAW double counting = 5676.15717405 -5614.69170801 entropy T*S EENTRO = 0.01482915 eigenvalues EBANDS = -598.09571617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31813479 eV energy without entropy = -91.33296394 energy(sigma->0) = -91.32307784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8418035E-01 (-0.1295523E-01) number of electron 49.9999894 magnetization augmentation part 2.0659172 magnetization Broyden mixing: rms(total) = 0.42663E-01 rms(broyden)= 0.42640E-01 rms(prec ) = 0.86973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5978 2.4737 1.0962 1.0962 1.7250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3055.89413872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54582663 PAW double counting = 5980.85558034 -5919.44400225 entropy T*S EENTRO = 0.01478091 eigenvalues EBANDS = -583.04446845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23395444 eV energy without entropy = -91.24873535 energy(sigma->0) = -91.23888141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9601937E-02 (-0.4829248E-02) number of electron 49.9999895 magnetization augmentation part 2.0549873 magnetization Broyden mixing: rms(total) = 0.31172E-01 rms(broyden)= 0.31159E-01 rms(prec ) = 0.54142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6571 2.5101 2.5101 0.9482 1.1585 1.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3066.37689276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95527139 PAW double counting = 5995.82272296 -5934.42657473 entropy T*S EENTRO = 0.01514039 eigenvalues EBANDS = -572.94648687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22435250 eV energy without entropy = -91.23949290 energy(sigma->0) = -91.22939930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4990530E-02 (-0.1529492E-02) number of electron 49.9999895 magnetization augmentation part 2.0631910 magnetization Broyden mixing: rms(total) = 0.16802E-01 rms(broyden)= 0.16794E-01 rms(prec ) = 0.31272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6840 2.8363 2.0204 2.0204 0.9373 1.1448 1.1448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3067.44665345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83794656 PAW double counting = 5900.70272870 -5839.25529581 entropy T*S EENTRO = 0.01506776 eigenvalues EBANDS = -571.81560390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22934303 eV energy without entropy = -91.24441079 energy(sigma->0) = -91.23436562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2834315E-02 (-0.3309787E-03) number of electron 49.9999895 magnetization augmentation part 2.0639136 magnetization Broyden mixing: rms(total) = 0.13596E-01 rms(broyden)= 0.13595E-01 rms(prec ) = 0.21334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8078 3.7272 2.6105 1.9785 0.9645 1.0651 1.1543 1.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3070.44997563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93998442 PAW double counting = 5925.06065639 -5863.61051277 entropy T*S EENTRO = 0.01502260 eigenvalues EBANDS = -568.91981947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23217735 eV energy without entropy = -91.24719995 energy(sigma->0) = -91.23718488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3965657E-02 (-0.2675454E-03) number of electron 49.9999895 magnetization augmentation part 2.0596255 magnetization Broyden mixing: rms(total) = 0.52286E-02 rms(broyden)= 0.52213E-02 rms(prec ) = 0.92948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8440 4.4071 2.5335 2.1996 1.3497 0.9820 0.9950 1.1425 1.1425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3072.25065323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96979335 PAW double counting = 5932.52970692 -5871.08497048 entropy T*S EENTRO = 0.01509542 eigenvalues EBANDS = -567.14758210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23614300 eV energy without entropy = -91.25123843 energy(sigma->0) = -91.24117481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2928285E-02 (-0.4961718E-04) number of electron 49.9999895 magnetization augmentation part 2.0596740 magnetization Broyden mixing: rms(total) = 0.39514E-02 rms(broyden)= 0.39504E-02 rms(prec ) = 0.61018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9866 5.7840 2.7330 2.4394 1.6731 0.9170 1.0758 1.0758 1.0908 1.0908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3072.77693808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97602172 PAW double counting = 5937.63927514 -5876.19434892 entropy T*S EENTRO = 0.01511524 eigenvalues EBANDS = -566.63066350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23907129 eV energy without entropy = -91.25418653 energy(sigma->0) = -91.24410970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.2207703E-02 (-0.1902860E-04) number of electron 49.9999895 magnetization augmentation part 2.0596422 magnetization Broyden mixing: rms(total) = 0.31853E-02 rms(broyden)= 0.31852E-02 rms(prec ) = 0.43675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0148 6.3580 2.7955 2.3376 2.0834 1.1759 1.1759 0.9589 0.9589 1.1523 1.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3072.98960273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97697895 PAW double counting = 5937.01226632 -5875.56883098 entropy T*S EENTRO = 0.01510583 eigenvalues EBANDS = -566.41966348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24127899 eV energy without entropy = -91.25638482 energy(sigma->0) = -91.24631427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1122342E-02 (-0.3427119E-04) number of electron 49.9999895 magnetization augmentation part 2.0611223 magnetization Broyden mixing: rms(total) = 0.23554E-02 rms(broyden)= 0.23532E-02 rms(prec ) = 0.30592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0046 6.8123 3.1375 2.5263 2.0209 1.1213 1.1213 0.9306 0.9306 1.1472 1.1516 1.1516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3072.74004194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95899054 PAW double counting = 5927.71686601 -5866.26994722 entropy T*S EENTRO = 0.01507624 eigenvalues EBANDS = -566.65581207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24240133 eV energy without entropy = -91.25747757 energy(sigma->0) = -91.24742675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2411620E-03 (-0.3368709E-05) number of electron 49.9999895 magnetization augmentation part 2.0608962 magnetization Broyden mixing: rms(total) = 0.15116E-02 rms(broyden)= 0.15115E-02 rms(prec ) = 0.19275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0704 7.2184 3.6213 2.6035 2.2223 1.7305 1.2486 1.2486 1.1384 1.1384 0.9244 0.9244 0.8267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3072.78906047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96167008 PAW double counting = 5930.05715737 -5868.61125584 entropy T*S EENTRO = 0.01509482 eigenvalues EBANDS = -566.60871557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24264250 eV energy without entropy = -91.25773732 energy(sigma->0) = -91.24767410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2607629E-03 (-0.6734650E-05) number of electron 49.9999895 magnetization augmentation part 2.0604698 magnetization Broyden mixing: rms(total) = 0.91943E-03 rms(broyden)= 0.91864E-03 rms(prec ) = 0.11817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0425 7.4188 4.1711 2.5795 2.4417 1.8322 1.1287 1.1287 1.0496 1.0496 0.9338 0.9338 0.9426 0.9426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3072.78565693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96223046 PAW double counting = 5931.30761095 -5869.86207756 entropy T*S EENTRO = 0.01510506 eigenvalues EBANDS = -566.61258234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24290326 eV energy without entropy = -91.25800831 energy(sigma->0) = -91.24793828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3546609E-04 (-0.6868738E-06) number of electron 49.9999895 magnetization augmentation part 2.0604952 magnetization Broyden mixing: rms(total) = 0.43015E-03 rms(broyden)= 0.43000E-03 rms(prec ) = 0.54924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0158 7.5628 4.2321 2.6446 2.4293 1.8812 1.1102 1.1102 1.1483 1.1483 1.0649 1.0649 0.9336 0.9454 0.9454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3072.76765242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96141408 PAW double counting = 5931.03390924 -5869.58832463 entropy T*S EENTRO = 0.01509268 eigenvalues EBANDS = -566.62984479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24293873 eV energy without entropy = -91.25803141 energy(sigma->0) = -91.24796962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3570861E-04 (-0.1485591E-05) number of electron 49.9999895 magnetization augmentation part 2.0604942 magnetization Broyden mixing: rms(total) = 0.47936E-03 rms(broyden)= 0.47890E-03 rms(prec ) = 0.61201E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0045 7.7477 4.5012 2.6280 2.6280 1.7092 1.7092 0.9700 0.9700 1.1407 1.1407 1.1214 1.1214 0.9357 0.9357 0.8081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3072.76799199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96161576 PAW double counting = 5931.29742672 -5869.85189591 entropy T*S EENTRO = 0.01508714 eigenvalues EBANDS = -566.62968326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24297443 eV energy without entropy = -91.25806157 energy(sigma->0) = -91.24800348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2013083E-04 (-0.3063485E-06) number of electron 49.9999895 magnetization augmentation part 2.0604963 magnetization Broyden mixing: rms(total) = 0.43845E-03 rms(broyden)= 0.43843E-03 rms(prec ) = 0.55336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0046 7.9342 4.7878 2.8567 2.4831 2.0444 2.0444 0.9534 0.9534 1.1496 1.1496 1.0896 1.0896 0.9409 0.9409 0.8283 0.8283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3072.76878966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96167321 PAW double counting = 5931.63911876 -5870.19366109 entropy T*S EENTRO = 0.01508972 eigenvalues EBANDS = -566.62889261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24299457 eV energy without entropy = -91.25808429 energy(sigma->0) = -91.24802447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.5847058E-05 (-0.1300943E-06) number of electron 49.9999895 magnetization augmentation part 2.0604963 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.09731591 -Hartree energ DENC = -3072.77440440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96200406 PAW double counting = 5931.94880684 -5870.50343244 entropy T*S EENTRO = 0.01509274 eigenvalues EBANDS = -566.62353432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24300041 eV energy without entropy = -91.25809315 energy(sigma->0) = -91.24803132 -------------------------------------------------------------------------------------------------------- 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 -79.6918 2 -79.7031 3 -79.7193 4 -79.7026 5 -93.1420 6 -93.1169 7 -93.1283 8 -93.1336 9 -39.6924 10 -39.6570 11 -39.7096 12 -39.6488 13 -39.7048 14 -39.7065 15 -40.3621 16 -39.7162 17 -39.6760 18 -40.3850 E-fermi : -5.7414 XC(G=0): -2.5794 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3377 2.00000 2 -23.8080 2.00000 3 -23.7926 2.00000 4 -23.2429 2.00000 5 -14.2669 2.00000 6 -13.0391 2.00000 7 -13.0252 2.00000 8 -11.0338 2.00000 9 -10.3561 2.00000 10 -9.7796 2.00000 11 -9.5481 2.00000 12 -9.2559 2.00000 13 -9.1605 2.00000 14 -8.9010 2.00000 15 -8.6872 2.00000 16 -8.4837 2.00000 17 -8.0700 2.00000 18 -7.6908 2.00000 19 -7.6001 2.00000 20 -7.1482 2.00000 21 -6.9572 2.00000 22 -6.7913 2.00000 23 -6.2368 2.00257 24 -6.1793 2.00828 25 -5.9046 1.98805 26 0.1908 0.00000 27 0.4203 0.00000 28 0.4686 0.00000 29 0.6191 0.00000 30 0.7927 0.00000 31 1.3080 0.00000 32 1.3987 0.00000 33 1.4873 0.00000 34 1.5451 0.00000 35 1.7660 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3381 2.00000 2 -23.8085 2.00000 3 -23.7931 2.00000 4 -23.2435 2.00000 5 -14.2670 2.00000 6 -13.0395 2.00000 7 -13.0256 2.00000 8 -11.0345 2.00000 9 -10.3548 2.00000 10 -9.7810 2.00000 11 -9.5484 2.00000 12 -9.2566 2.00000 13 -9.1617 2.00000 14 -8.9012 2.00000 15 -8.6873 2.00000 16 -8.4844 2.00000 17 -8.0704 2.00000 18 -7.6917 2.00000 19 -7.6011 2.00000 20 -7.1494 2.00000 21 -6.9583 2.00000 22 -6.7925 2.00000 23 -6.2334 2.00277 24 -6.1795 2.00824 25 -5.9114 2.00344 26 0.3280 0.00000 27 0.3700 0.00000 28 0.5807 0.00000 29 0.6660 0.00000 30 0.7595 0.00000 31 0.9541 0.00000 32 1.3741 0.00000 33 1.4192 0.00000 34 1.7033 0.00000 35 1.7365 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 ----------------------------------------------------------------------------------------------- -.363E+02 0.195E+03 0.660E+02 0.380E+02 -.213E+03 -.752E+02 -.156E+01 0.183E+02 0.914E+01 0.284E-04 0.545E-03 0.490E-03 -.117E+03 -.431E+02 0.170E+03 0.118E+03 0.444E+02 -.188E+03 -.135E+01 -.123E+01 0.189E+02 0.215E-03 0.188E-03 -.213E-03 0.664E+02 0.637E+02 -.192E+03 -.604E+02 -.696E+02 0.211E+03 -.600E+01 0.567E+01 -.184E+02 0.165E-03 -.151E-03 0.738E-03 0.971E+02 -.153E+03 0.134E+02 -.110E+03 0.164E+03 -.218E+02 0.131E+02 -.103E+02 0.816E+01 0.765E-03 -.264E-03 0.546E-03 0.118E+03 0.140E+03 -.175E+02 -.121E+03 -.142E+03 0.173E+02 0.257E+01 0.224E+01 0.310E+00 -.545E-03 0.803E-03 0.113E-02 -.171E+03 0.769E+02 0.394E+02 0.174E+03 -.773E+02 -.392E+02 -.335E+01 0.301E+00 -.146E+00 0.351E-03 0.951E-03 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2.21001 5.77906 -0.089114 0.036717 0.093346 6.01828 3.06833 4.43730 -0.011059 -0.112854 0.042604 2.97983 5.15672 6.74783 -0.025397 0.038742 0.003807 5.03180 6.04731 4.53943 -0.012665 -0.071529 0.076363 3.31591 1.02071 6.66666 0.011220 -0.010781 -0.001438 2.17390 2.24661 4.85698 0.002322 -0.020654 -0.010302 6.62676 2.43463 3.24290 0.010976 -0.044593 0.012725 6.96534 3.17912 5.58054 0.046222 -0.091289 0.032176 1.51477 5.37834 6.65020 -0.045997 -0.004441 0.017636 3.55357 5.73852 7.98874 -0.002202 -0.026070 0.045561 3.33188 8.36493 4.15492 -0.055537 0.198455 -0.044282 4.74027 6.83419 3.32238 -0.026351 -0.011160 -0.032795 6.05912 6.70330 5.39600 0.057516 -0.011109 -0.020821 3.18899 8.17747 4.86542 -0.106218 0.144167 0.043937 ----------------------------------------------------------------------------------- total drift: 0.010142 0.006157 0.014411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2430004122 eV energy without entropy= -91.2580931497 energy(sigma->0) = -91.24803132 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.972 0.005 4.214 2 1.236 2.978 0.005 4.219 3 1.237 2.971 0.005 4.213 4 1.236 2.977 0.005 4.218 5 0.673 0.956 0.304 1.932 6 0.673 0.960 0.308 1.941 7 0.674 0.963 0.311 1.947 8 0.674 0.957 0.305 1.936 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.561 User time (sec): 156.729 System time (sec): 0.832 Elapsed time (sec): 157.735 Maximum memory used (kb): 888228. Average memory used (kb): N/A Minor page faults: 136508 Major page faults: 0 Voluntary context switches: 3709