vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:50:38 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 0.470 0.225 0.491- 6 1.64 5 1.65 2 0.566 0.465 0.407- 6 1.63 8 1.64 3 0.323 0.353 0.678- 7 1.64 5 1.65 4 0.369 0.579 0.540- 7 1.64 8 1.65 5 0.331 0.222 0.579- 9 1.49 10 1.49 3 1.65 1 1.65 6 0.603 0.311 0.447- 11 1.48 12 1.48 2 1.63 1 1.64 7 0.298 0.515 0.673- 13 1.48 14 1.49 4 1.64 3 1.64 8 0.504 0.610 0.451- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.328 0.099 0.662- 5 1.49 10 0.215 0.227 0.485- 5 1.49 11 0.657 0.248 0.325- 6 1.48 12 0.699 0.317 0.560- 6 1.48 13 0.152 0.542 0.665- 7 1.48 14 0.357 0.573 0.797- 7 1.49 15 0.349 0.831 0.435- 18 0.75 16 0.479 0.679 0.322- 8 1.49 17 0.599 0.689 0.533- 8 1.49 18 0.311 0.787 0.482- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470296690 0.225082340 0.491227300 0.566128460 0.464846260 0.406662620 0.323150140 0.352771670 0.678410460 0.368649630 0.579235880 0.540015580 0.330733400 0.222210690 0.578508090 0.602569060 0.311233420 0.446970130 0.297958540 0.515104340 0.673201710 0.503764820 0.609749140 0.450666780 0.328115580 0.099293880 0.662377210 0.214838590 0.226905040 0.484918440 0.657197160 0.248179010 0.325262010 0.698955570 0.316560740 0.559688300 0.152302240 0.541911870 0.664725690 0.356936940 0.572777830 0.796718260 0.349031050 0.831113720 0.434562600 0.479304290 0.679498950 0.321681170 0.599139320 0.689345500 0.533307010 0.311014640 0.786697650 0.482154570 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) 0.47029669 0.22508234 0.49122730 0.56612846 0.46484626 0.40666262 0.32315014 0.35277167 0.67841046 0.36864963 0.57923588 0.54001558 0.33073340 0.22221069 0.57850809 0.60256906 0.31123342 0.44697013 0.29795854 0.51510434 0.67320171 0.50376482 0.60974914 0.45066678 0.32811558 0.09929388 0.66237721 0.21483859 0.22690504 0.48491844 0.65719716 0.24817901 0.32526201 0.69895557 0.31656074 0.55968830 0.15230224 0.54191187 0.66472569 0.35693694 0.57277783 0.79671826 0.34903105 0.83111372 0.43456260 0.47930429 0.67949895 0.32168117 0.59913932 0.68934550 0.53330701 0.31101464 0.78669765 0.48215457 position of ions in cartesian coordinates (Angst): 4.70296690 2.25082340 4.91227300 5.66128460 4.64846260 4.06662620 3.23150140 3.52771670 6.78410460 3.68649630 5.79235880 5.40015580 3.30733400 2.22210690 5.78508090 6.02569060 3.11233420 4.46970130 2.97958540 5.15104340 6.73201710 5.03764820 6.09749140 4.50666780 3.28115580 0.99293880 6.62377210 2.14838590 2.26905040 4.84918440 6.57197160 2.48179010 3.25262010 6.98955570 3.16560740 5.59688300 1.52302240 5.41911870 6.64725690 3.56936940 5.72777830 7.96718260 3.49031050 8.31113720 4.34562600 4.79304290 6.79498950 3.21681170 5.99139320 6.89345500 5.33307010 3.11014640 7.86697650 4.82154570 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4058 (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) : 0.3775285E+03 (-0.1428443E+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 = 1115.26060647 -Hartree energ DENC = -2904.57068039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35346486 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00349950 eigenvalues EBANDS = -266.23621428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.52849515 eV energy without entropy = 377.53199465 energy(sigma->0) = 377.52966165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3733526E+03 (-0.3598511E+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 = 1115.26060647 -Hartree energ DENC = -2904.57068039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35346486 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00406782 eigenvalues EBANDS = -639.59636452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.17591223 eV energy without entropy = 4.17184441 energy(sigma->0) = 4.17455629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1005691E+03 (-0.1002389E+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 = 1115.26060647 -Hartree energ DENC = -2904.57068039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35346486 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01544531 eigenvalues EBANDS = -740.17684104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.39318680 eV energy without entropy = -96.40863211 energy(sigma->0) = -96.39833524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4645450E+01 (-0.4633431E+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 = 1115.26060647 -Hartree energ DENC = -2904.57068039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35346486 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01964587 eigenvalues EBANDS = -744.82649163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.03863684 eV energy without entropy = -101.05828270 energy(sigma->0) = -101.04518546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9262386E-01 (-0.9258455E-01) number of electron 50.0000078 magnetization augmentation part 2.7031713 magnetization Broyden mixing: rms(total) = 0.22801E+01 rms(broyden)= 0.22793E+01 rms(prec ) = 0.27813E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -2904.57068039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35346486 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01927256 eigenvalues EBANDS = -744.91874219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.13126069 eV energy without entropy = -101.15053325 energy(sigma->0) = -101.13768488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8658095E+01 (-0.3071921E+01) number of electron 50.0000068 magnetization augmentation part 2.1382681 magnetization Broyden mixing: rms(total) = 0.11934E+01 rms(broyden)= 0.11930E+01 rms(prec ) = 0.13256E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1983 1.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3006.74307459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.14987442 PAW double counting = 3172.44128693 -3110.84238547 entropy T*S EENTRO = 0.02066513 eigenvalues EBANDS = -639.39528980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.47316571 eV energy without entropy = -92.49383084 energy(sigma->0) = -92.48005409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8731985E+00 (-0.1676455E+00) number of electron 50.0000067 magnetization augmentation part 2.0499161 magnetization Broyden mixing: rms(total) = 0.48115E+00 rms(broyden)= 0.48108E+00 rms(prec ) = 0.58547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 1.1145 1.4443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3033.90520805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.34380191 PAW double counting = 4920.81403550 -4859.35421229 entropy T*S EENTRO = 0.01791646 eigenvalues EBANDS = -613.41205840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59996721 eV energy without entropy = -91.61788366 energy(sigma->0) = -91.60593936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3804808E+00 (-0.5492056E-01) number of electron 50.0000067 magnetization augmentation part 2.0687496 magnetization Broyden mixing: rms(total) = 0.16334E+00 rms(broyden)= 0.16332E+00 rms(prec ) = 0.22302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.1910 1.1127 1.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3049.74415992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63780354 PAW double counting = 5696.77007017 -5635.32320741 entropy T*S EENTRO = 0.01574754 eigenvalues EBANDS = -598.47149799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21948640 eV energy without entropy = -91.23523395 energy(sigma->0) = -91.22473558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8350216E-01 (-0.1326717E-01) number of electron 50.0000067 magnetization augmentation part 2.0714423 magnetization Broyden mixing: rms(total) = 0.42367E-01 rms(broyden)= 0.42346E-01 rms(prec ) = 0.86165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5946 2.4625 1.0998 1.0998 1.7164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3065.63064540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63264384 PAW double counting = 6002.51216077 -5941.11857704 entropy T*S EENTRO = 0.01544047 eigenvalues EBANDS = -583.44276455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13598424 eV energy without entropy = -91.15142471 energy(sigma->0) = -91.14113107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.9168795E-02 (-0.4831571E-02) number of electron 50.0000067 magnetization augmentation part 2.0604452 magnetization Broyden mixing: rms(total) = 0.31240E-01 rms(broyden)= 0.31227E-01 rms(prec ) = 0.53732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6417 2.4783 2.4783 0.9421 1.1550 1.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3076.03810225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04147278 PAW double counting = 6018.60660381 -5957.22882583 entropy T*S EENTRO = 0.01552223 eigenvalues EBANDS = -573.41924385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12681545 eV energy without entropy = -91.14233768 energy(sigma->0) = -91.13198953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4691782E-02 (-0.1387925E-02) number of electron 50.0000067 magnetization augmentation part 2.0679976 magnetization Broyden mixing: rms(total) = 0.14634E-01 rms(broyden)= 0.14625E-01 rms(prec ) = 0.29899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6638 2.8231 2.1589 1.7755 0.9310 1.1472 1.1472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3077.04746647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93426947 PAW double counting = 5930.38743007 -5868.96057591 entropy T*S EENTRO = 0.01543117 eigenvalues EBANDS = -572.35635323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13150723 eV energy without entropy = -91.14693841 energy(sigma->0) = -91.13665096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2998479E-02 (-0.3389944E-03) number of electron 50.0000067 magnetization augmentation part 2.0696495 magnetization Broyden mixing: rms(total) = 0.14575E-01 rms(broyden)= 0.14574E-01 rms(prec ) = 0.22401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7843 3.5959 2.6643 1.8656 0.9806 1.0794 1.1521 1.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3079.88354150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02100779 PAW double counting = 5945.84812694 -5884.41569605 entropy T*S EENTRO = 0.01539345 eigenvalues EBANDS = -569.61555401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13450571 eV energy without entropy = -91.14989916 energy(sigma->0) = -91.13963686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3936818E-02 (-0.3140359E-03) number of electron 50.0000067 magnetization augmentation part 2.0648010 magnetization Broyden mixing: rms(total) = 0.59855E-02 rms(broyden)= 0.59777E-02 rms(prec ) = 0.10032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8221 4.3467 2.5410 2.2610 1.1245 1.1245 0.9882 0.9882 1.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3081.72759780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05333118 PAW double counting = 5954.64573881 -5893.21964621 entropy T*S EENTRO = 0.01537624 eigenvalues EBANDS = -567.80140242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13844253 eV energy without entropy = -91.15381876 energy(sigma->0) = -91.14356794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2473268E-02 (-0.5205336E-04) number of electron 50.0000067 magnetization augmentation part 2.0644783 magnetization Broyden mixing: rms(total) = 0.58270E-02 rms(broyden)= 0.58262E-02 rms(prec ) = 0.80613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9548 5.5641 2.6020 2.6020 1.5674 0.9133 1.0954 1.0954 1.0768 1.0768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3082.42042366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07103869 PAW double counting = 5963.48053450 -5902.05514059 entropy T*S EENTRO = 0.01537187 eigenvalues EBANDS = -567.12805427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14091580 eV energy without entropy = -91.15628766 energy(sigma->0) = -91.14603975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2568608E-02 (-0.3520563E-04) number of electron 50.0000067 magnetization augmentation part 2.0651925 magnetization Broyden mixing: rms(total) = 0.30671E-02 rms(broyden)= 0.30666E-02 rms(prec ) = 0.42789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9974 6.3625 2.7800 2.4996 2.0411 1.1169 1.1169 0.9582 0.9582 1.0703 1.0703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3082.58146005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06633739 PAW double counting = 5958.68350506 -5897.25859009 entropy T*S EENTRO = 0.01538760 eigenvalues EBANDS = -566.96442198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14348440 eV energy without entropy = -91.15887201 energy(sigma->0) = -91.14861360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9339718E-03 (-0.3708207E-04) number of electron 50.0000067 magnetization augmentation part 2.0668841 magnetization Broyden mixing: rms(total) = 0.31895E-02 rms(broyden)= 0.31875E-02 rms(prec ) = 0.40427E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0320 6.7201 3.2041 2.5706 1.9590 1.1734 1.1734 1.3477 1.1681 1.1681 0.9340 0.9340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3082.31453894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04684665 PAW double counting = 5950.27484929 -5888.84644893 entropy T*S EENTRO = 0.01536772 eigenvalues EBANDS = -567.21625183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14441838 eV energy without entropy = -91.15978609 energy(sigma->0) = -91.14954095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.4417950E-03 (-0.1223509E-04) number of electron 50.0000067 magnetization augmentation part 2.0661145 magnetization Broyden mixing: rms(total) = 0.99469E-03 rms(broyden)= 0.99329E-03 rms(prec ) = 0.13131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0304 7.0990 3.4689 2.6009 2.3594 1.6972 1.1078 1.1078 1.0943 1.0943 0.9056 0.9148 0.9148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3082.39768403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05169263 PAW double counting = 5954.77844620 -5893.35157752 entropy T*S EENTRO = 0.01534984 eigenvalues EBANDS = -567.13684496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14486017 eV energy without entropy = -91.16021001 energy(sigma->0) = -91.14997679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1752111E-03 (-0.2384033E-05) number of electron 50.0000067 magnetization augmentation part 2.0660973 magnetization Broyden mixing: rms(total) = 0.73538E-03 rms(broyden)= 0.73529E-03 rms(prec ) = 0.92912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0519 7.4167 4.0124 2.5092 2.5092 1.8413 1.1208 1.1208 1.1324 1.1324 1.0280 1.0280 0.9120 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3082.34799476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04928043 PAW double counting = 5954.49610507 -5893.06880248 entropy T*S EENTRO = 0.01535312 eigenvalues EBANDS = -567.18473443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14503538 eV energy without entropy = -91.16038850 energy(sigma->0) = -91.15015309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5638884E-04 (-0.1043381E-05) number of electron 50.0000067 magnetization augmentation part 2.0659778 magnetization Broyden mixing: rms(total) = 0.24758E-03 rms(broyden)= 0.24711E-03 rms(prec ) = 0.36238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0780 7.7265 4.3579 2.5723 2.5723 1.7987 1.7987 1.1061 1.1061 1.1384 1.1384 0.9183 0.9183 0.9700 0.9700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3082.35609811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05013728 PAW double counting = 5955.05884774 -5893.63184469 entropy T*S EENTRO = 0.01536277 eigenvalues EBANDS = -567.17725444 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14509177 eV energy without entropy = -91.16045454 energy(sigma->0) = -91.15021270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.4569319E-04 (-0.4486999E-06) number of electron 50.0000067 magnetization augmentation part 2.0659662 magnetization Broyden mixing: rms(total) = 0.15538E-03 rms(broyden)= 0.15534E-03 rms(prec ) = 0.20867E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0725 7.8936 4.7305 2.8073 2.4171 2.0178 2.0178 1.1057 1.1057 1.1341 1.1341 1.0247 1.0247 0.9436 0.9436 0.7868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3082.35949603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05036872 PAW double counting = 5955.50061792 -5894.07376732 entropy T*S EENTRO = 0.01536290 eigenvalues EBANDS = -567.17398131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14513746 eV energy without entropy = -91.16050036 energy(sigma->0) = -91.15025843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1217387E-04 (-0.1699756E-06) number of electron 50.0000067 magnetization augmentation part 2.0659373 magnetization Broyden mixing: rms(total) = 0.15674E-03 rms(broyden)= 0.15672E-03 rms(prec ) = 0.18190E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0066 7.8775 4.7797 2.7639 2.5536 1.8821 1.8821 1.1219 1.1219 1.1496 1.1496 1.1017 1.1017 0.9418 0.9418 0.8683 0.8683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3082.36363003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05069525 PAW double counting = 5955.63617948 -5894.20938851 entropy T*S EENTRO = 0.01536070 eigenvalues EBANDS = -567.17012418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14514964 eV energy without entropy = -91.16051034 energy(sigma->0) = -91.15026987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.4000833E-05 (-0.5707989E-07) number of electron 50.0000067 magnetization augmentation part 2.0659373 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.26060647 -Hartree energ DENC = -3082.35763123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05038768 PAW double counting = 5955.27003780 -5893.84317558 entropy T*S EENTRO = 0.01535736 eigenvalues EBANDS = -567.17588734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14515364 eV energy without entropy = -91.16051100 energy(sigma->0) = -91.15027276 -------------------------------------------------------------------------------------------------------- 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 -79.6892 2 -79.6554 3 -79.7026 4 -79.7851 5 -93.1500 6 -93.0368 7 -93.1598 8 -93.1854 9 -39.7073 10 -39.6460 11 -39.6361 12 -39.6282 13 -39.7065 14 -39.7135 15 -40.4288 16 -39.6900 17 -39.6991 18 -40.5170 E-fermi : -5.7233 XC(G=0): -2.5779 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3585 2.00000 2 -23.8242 2.00000 3 -23.7932 2.00000 4 -23.2428 2.00000 5 -14.3176 2.00000 6 -13.1151 2.00000 7 -13.0169 2.00000 8 -11.0731 2.00000 9 -10.4445 2.00000 10 -9.8134 2.00000 11 -9.6023 2.00000 12 -9.2623 2.00000 13 -9.1686 2.00000 14 -8.9037 2.00000 15 -8.6506 2.00000 16 -8.5160 2.00000 17 -8.0957 2.00000 18 -7.6180 2.00000 19 -7.6053 2.00000 20 -7.1613 2.00000 21 -6.9760 2.00000 22 -6.7524 2.00000 23 -6.2169 2.00267 24 -6.1578 2.00880 25 -5.8864 1.98777 26 0.1797 0.00000 27 0.3475 0.00000 28 0.4472 0.00000 29 0.6103 0.00000 30 0.8235 0.00000 31 1.3410 0.00000 32 1.4352 0.00000 33 1.5042 0.00000 34 1.5584 0.00000 35 1.7593 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3589 2.00000 2 -23.8247 2.00000 3 -23.7937 2.00000 4 -23.2434 2.00000 5 -14.3178 2.00000 6 -13.1156 2.00000 7 -13.0171 2.00000 8 -11.0738 2.00000 9 -10.4436 2.00000 10 -9.8138 2.00000 11 -9.6033 2.00000 12 -9.2627 2.00000 13 -9.1699 2.00000 14 -8.9038 2.00000 15 -8.6508 2.00000 16 -8.5166 2.00000 17 -8.0962 2.00000 18 -7.6186 2.00000 19 -7.6065 2.00000 20 -7.1623 2.00000 21 -6.9769 2.00000 22 -6.7536 2.00000 23 -6.2181 2.00260 24 -6.1543 2.00939 25 -5.8926 2.00196 26 0.2911 0.00000 27 0.3815 0.00000 28 0.4813 0.00000 29 0.6665 0.00000 30 0.8058 0.00000 31 0.9662 0.00000 32 1.3962 0.00000 33 1.5410 0.00000 34 1.6146 0.00000 35 1.7469 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-205.03551 -0.02816 -0.14007 -0.67009 Local -1525.98529 -3496.12177 -901.52478 102.66751 127.01020 1193.96601 n-local 14.11500 14.91258 15.54157 0.48792 0.39072 0.61739 augment 7.72703 6.93681 7.89563 -0.12807 0.09264 0.76717 Kinetic 751.75402 733.17362 759.37055 -3.83988 4.30444 24.47686 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.2405227 -0.7605447 -2.9639228 -1.4307814 0.0689316 0.2199631 in kB -3.5897147 -1.2185275 -4.7487300 -2.2923656 0.1104406 0.3524199 external PRESSURE = -3.1856574 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.1451536386 eV energy without entropy= -91.1605110008 energy(sigma->0) = -91.15027276 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.216 2 1.236 2.984 0.005 4.225 3 1.238 2.971 0.005 4.214 4 1.234 2.981 0.005 4.220 5 0.672 0.954 0.303 1.930 6 0.674 0.968 0.317 1.958 7 0.673 0.961 0.309 1.943 8 0.672 0.953 0.306 1.931 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 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 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.76 1.25 26.18 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.683 User time (sec): 156.903 System time (sec): 0.780 Elapsed time (sec): 157.799 Maximum memory used (kb): 886552. Average memory used (kb): N/A Minor page faults: 134147 Major page faults: 0 Voluntary context switches: 2667