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 20:49:37 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 0.227 0.486- 6 1.62 5 1.64 2 0.562 0.459 0.384- 8 1.66 6 1.67 3 0.331 0.362 0.671- 7 1.65 5 1.67 4 0.336 0.619 0.566- 7 1.73 5 0.332 0.227 0.573- 9 1.46 10 1.47 1 1.64 3 1.67 6 0.604 0.307 0.441- 11 1.48 12 1.49 1 1.62 2 1.67 7 0.282 0.517 0.695- 14 1.51 13 1.51 3 1.65 4 1.73 8 0.510 0.611 0.426- 17 1.45 16 1.59 2 1.66 9 0.333 0.113 0.666- 5 1.46 10 0.216 0.230 0.483- 5 1.47 11 0.666 0.235 0.327- 6 1.48 12 0.697 0.324 0.555- 6 1.49 13 0.130 0.513 0.699- 7 1.51 14 0.344 0.555 0.827- 7 1.51 15 0.345 0.810 0.396- 16 0.540 0.690 0.291- 8 1.59 17 0.591 0.677 0.527- 8 1.45 18 0.323 0.794 0.517- 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) 0.469969310 0.227336220 0.485520830 0.562156550 0.459087000 0.383910300 0.330960870 0.361834770 0.671106750 0.336227740 0.618827940 0.566386220 0.332061510 0.226529520 0.573409720 0.603595500 0.307059950 0.440638780 0.281510510 0.517409140 0.695072600 0.510093350 0.611389350 0.426084910 0.332681350 0.113403150 0.666419400 0.216148500 0.229745920 0.482583990 0.665568180 0.235424070 0.327016180 0.696561280 0.324235090 0.555198780 0.130145940 0.513231350 0.699432300 0.344354480 0.555307730 0.826772790 0.344539530 0.810335870 0.395588070 0.539695690 0.690494280 0.291478770 0.591185040 0.677129930 0.527045670 0.322630810 0.793736680 0.517391950 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) 0.46996931 0.22733622 0.48552083 0.56215655 0.45908700 0.38391030 0.33096087 0.36183477 0.67110675 0.33622774 0.61882794 0.56638622 0.33206151 0.22652952 0.57340972 0.60359550 0.30705995 0.44063878 0.28151051 0.51740914 0.69507260 0.51009335 0.61138935 0.42608491 0.33268135 0.11340315 0.66641940 0.21614850 0.22974592 0.48258399 0.66556818 0.23542407 0.32701618 0.69656128 0.32423509 0.55519878 0.13014594 0.51323135 0.69943230 0.34435448 0.55530773 0.82677279 0.34453953 0.81033587 0.39558807 0.53969569 0.69049428 0.29147877 0.59118504 0.67712993 0.52704567 0.32263081 0.79373668 0.51739195 position of ions in cartesian coordinates (Angst): 4.69969310 2.27336220 4.85520830 5.62156550 4.59087000 3.83910300 3.30960870 3.61834770 6.71106750 3.36227740 6.18827940 5.66386220 3.32061510 2.26529520 5.73409720 6.03595500 3.07059950 4.40638780 2.81510510 5.17409140 6.95072600 5.10093350 6.11389350 4.26084910 3.32681350 1.13403150 6.66419400 2.16148500 2.29745920 4.82583990 6.65568180 2.35424070 3.27016180 6.96561280 3.24235090 5.55198780 1.30145940 5.13231350 6.99432300 3.44354480 5.55307730 8.26772790 3.44539530 8.10335870 3.95588070 5.39695690 6.90494280 2.91478770 5.91185040 6.77129930 5.27045670 3.22630810 7.93736680 5.17391950 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4065 (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) : 0.3605154E+03 (-0.1417141E+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 = 923.44736839 -Hartree energ DENC = -2737.99063625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.85815714 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01571479 eigenvalues EBANDS = -256.50855248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 360.51544001 eV energy without entropy = 360.53115479 energy(sigma->0) = 360.52067827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3549024E+03 (-0.3419278E+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 = 923.44736839 -Hartree energ DENC = -2737.99063625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.85815714 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00204283 eigenvalues EBANDS = -611.42869171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.61305840 eV energy without entropy = 5.61101557 energy(sigma->0) = 5.61237746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9725067E+02 (-0.9667012E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2737.99063625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.85815714 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01338697 eigenvalues EBANDS = -708.69070456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.63761031 eV energy without entropy = -91.65099728 energy(sigma->0) = -91.64207263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4769193E+01 (-0.4747396E+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 = 923.44736839 -Hartree energ DENC = -2737.99063625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.85815714 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01162548 eigenvalues EBANDS = -713.45813609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.40680334 eV energy without entropy = -96.41842881 energy(sigma->0) = -96.41067850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1063619E+00 (-0.1062921E+00) number of electron 50.0000017 magnetization augmentation part 2.6453491 magnetization Broyden mixing: rms(total) = 0.21497E+01 rms(broyden)= 0.21488E+01 rms(prec ) = 0.26809E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2737.99063625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.85815714 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01162502 eigenvalues EBANDS = -713.56449749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.51316519 eV energy without entropy = -96.52479021 energy(sigma->0) = -96.51704020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8442744E+01 (-0.3263424E+01) number of electron 50.0000015 magnetization augmentation part 2.0021557 magnetization Broyden mixing: rms(total) = 0.11302E+01 rms(broyden)= 0.11297E+01 rms(prec ) = 0.12613E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0629 1.0629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2838.87975537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.40334860 PAW double counting = 2972.16676747 -2910.42047341 entropy T*S EENTRO = 0.02367137 eigenvalues EBANDS = -609.44649954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.07042129 eV energy without entropy = -88.09409266 energy(sigma->0) = -88.07831175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7046808E+00 (-0.1883456E+00) number of electron 50.0000010 magnetization augmentation part 1.9645091 magnetization Broyden mixing: rms(total) = 0.49630E+00 rms(broyden)= 0.49618E+00 rms(prec ) = 0.60785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2223 1.0096 1.4349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2854.30368684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.76654392 PAW double counting = 4252.23078446 -4190.44115218 entropy T*S EENTRO = 0.02514972 eigenvalues EBANDS = -594.72589913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.36574047 eV energy without entropy = -87.39089019 energy(sigma->0) = -87.37412371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3870213E+00 (-0.6327559E-01) number of electron 50.0000014 magnetization augmentation part 1.9692028 magnetization Broyden mixing: rms(total) = 0.18007E+00 rms(broyden)= 0.17992E+00 rms(prec ) = 0.24068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 1.9674 1.0411 1.0411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2870.90725949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.04533501 PAW double counting = 4960.36601041 -4898.57161445 entropy T*S EENTRO = 0.02514268 eigenvalues EBANDS = -579.01885290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.97871915 eV energy without entropy = -87.00386183 energy(sigma->0) = -86.98710004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.7862065E-01 (-0.1318569E-01) number of electron 50.0000014 magnetization augmentation part 1.9765732 magnetization Broyden mixing: rms(total) = 0.59134E-01 rms(broyden)= 0.59108E-01 rms(prec ) = 0.10452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 2.2895 1.1357 1.1357 0.9137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2883.57389266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.83825036 PAW double counting = 5177.15560664 -5115.38562553 entropy T*S EENTRO = 0.02430966 eigenvalues EBANDS = -567.04126655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.90009850 eV energy without entropy = -86.92440816 energy(sigma->0) = -86.90820172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.1661511E-01 (-0.3687663E-02) number of electron 50.0000014 magnetization augmentation part 1.9679465 magnetization Broyden mixing: rms(total) = 0.32369E-01 rms(broyden)= 0.32356E-01 rms(prec ) = 0.64579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.2479 1.7515 0.8511 1.0202 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2891.33597147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21727924 PAW double counting = 5241.81752343 -5180.07020971 entropy T*S EENTRO = 0.02421438 eigenvalues EBANDS = -559.61883886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.88348339 eV energy without entropy = -86.90769777 energy(sigma->0) = -86.89155485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1724291E-04 (-0.6155036E-03) number of electron 50.0000014 magnetization augmentation part 1.9669537 magnetization Broyden mixing: rms(total) = 0.15870E-01 rms(broyden)= 0.15864E-01 rms(prec ) = 0.41545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 2.4270 2.3890 1.0876 1.0876 0.8734 0.8734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2894.45135169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.28031926 PAW double counting = 5208.01980239 -5146.26026740 entropy T*S EENTRO = 0.02420253 eigenvalues EBANDS = -556.57872531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.88350063 eV energy without entropy = -86.90770316 energy(sigma->0) = -86.89156814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 590 total energy-change (2. order) :-0.2677998E-02 (-0.4610521E-03) number of electron 50.0000014 magnetization augmentation part 1.9700605 magnetization Broyden mixing: rms(total) = 0.12823E-01 rms(broyden)= 0.12817E-01 rms(prec ) = 0.27102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 2.5426 2.5426 1.2874 0.9539 0.9539 1.0374 1.0374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2897.54069017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.34849857 PAW double counting = 5183.28268354 -5121.50626091 entropy T*S EENTRO = 0.02420234 eigenvalues EBANDS = -553.57713159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.88617863 eV energy without entropy = -86.91038097 energy(sigma->0) = -86.89424608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) :-0.4524606E-02 (-0.2313143E-03) number of electron 50.0000014 magnetization augmentation part 1.9676128 magnetization Broyden mixing: rms(total) = 0.78347E-02 rms(broyden)= 0.78104E-02 rms(prec ) = 0.15980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 3.2095 2.5186 1.8119 1.0590 1.0590 0.9536 0.8587 0.8587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2899.71332796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.38925893 PAW double counting = 5175.03049405 -5113.24865845 entropy T*S EENTRO = 0.02429550 eigenvalues EBANDS = -551.45528490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89070324 eV energy without entropy = -86.91499874 energy(sigma->0) = -86.89880174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2191257E-02 (-0.9078556E-04) number of electron 50.0000014 magnetization augmentation part 1.9680932 magnetization Broyden mixing: rms(total) = 0.68390E-02 rms(broyden)= 0.68291E-02 rms(prec ) = 0.11435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 3.4998 2.5293 1.9841 0.9968 0.9968 1.0583 1.0583 0.8307 0.8307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2900.82205409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40947900 PAW double counting = 5176.17894876 -5114.39199414 entropy T*S EENTRO = 0.02425405 eigenvalues EBANDS = -550.37404765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89289449 eV energy without entropy = -86.91714854 energy(sigma->0) = -86.90097918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 738 total energy-change (2. order) :-0.2295661E-02 (-0.9329765E-04) number of electron 50.0000014 magnetization augmentation part 1.9691413 magnetization Broyden mixing: rms(total) = 0.40636E-02 rms(broyden)= 0.40580E-02 rms(prec ) = 0.70317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6819 4.8491 2.5215 2.2686 1.2317 1.2317 1.0457 1.0457 0.9796 0.8230 0.8230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2901.16253312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40540100 PAW double counting = 5176.14787572 -5114.35933801 entropy T*S EENTRO = 0.02425083 eigenvalues EBANDS = -550.03336616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89519015 eV energy without entropy = -86.91944098 energy(sigma->0) = -86.90327376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1533404E-02 (-0.3815757E-04) number of electron 50.0000014 magnetization augmentation part 1.9683928 magnetization Broyden mixing: rms(total) = 0.27897E-02 rms(broyden)= 0.27840E-02 rms(prec ) = 0.44025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6669 5.3993 2.4889 2.3945 1.4411 1.0832 1.0832 0.9767 0.9767 0.8407 0.8407 0.8112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2901.53214668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.41107836 PAW double counting = 5179.53256831 -5117.74703451 entropy T*S EENTRO = 0.02423301 eigenvalues EBANDS = -549.66794163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89672356 eV energy without entropy = -86.92095656 energy(sigma->0) = -86.90480123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.7125699E-03 (-0.8687679E-05) number of electron 50.0000014 magnetization augmentation part 1.9683882 magnetization Broyden mixing: rms(total) = 0.13897E-02 rms(broyden)= 0.13891E-02 rms(prec ) = 0.26876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7834 6.3589 2.9004 2.2514 1.9530 1.0387 1.0387 1.1090 1.1090 1.0638 0.8850 0.8850 0.8078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2901.52143963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40619938 PAW double counting = 5179.65084445 -5117.86471894 entropy T*S EENTRO = 0.02423391 eigenvalues EBANDS = -549.67507489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89743613 eV energy without entropy = -86.92167004 energy(sigma->0) = -86.90551410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9415320E-03 (-0.1001133E-04) number of electron 50.0000014 magnetization augmentation part 1.9686652 magnetization Broyden mixing: rms(total) = 0.95465E-03 rms(broyden)= 0.95390E-03 rms(prec ) = 0.15546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7704 6.7389 2.8716 2.5141 2.0844 1.0648 1.0648 1.0141 1.0141 1.0375 1.0375 0.9709 0.8015 0.8015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2901.52191954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40166862 PAW double counting = 5178.98231803 -5117.19612955 entropy T*S EENTRO = 0.02423549 eigenvalues EBANDS = -549.67107030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89837766 eV energy without entropy = -86.92261315 energy(sigma->0) = -86.90645616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2773023E-03 (-0.1806604E-05) number of electron 50.0000014 magnetization augmentation part 1.9685674 magnetization Broyden mixing: rms(total) = 0.62030E-03 rms(broyden)= 0.62011E-03 rms(prec ) = 0.96882E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8459 7.1447 3.5160 2.4743 2.2142 1.6510 1.0743 1.0743 1.0777 1.0777 1.0207 1.0207 0.8969 0.8001 0.8001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2901.53269649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40227309 PAW double counting = 5179.89082847 -5118.10505815 entropy T*S EENTRO = 0.02423709 eigenvalues EBANDS = -549.66075856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89865496 eV energy without entropy = -86.92289205 energy(sigma->0) = -86.90673399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.1705087E-03 (-0.2998326E-05) number of electron 50.0000014 magnetization augmentation part 1.9683672 magnetization Broyden mixing: rms(total) = 0.56347E-03 rms(broyden)= 0.56294E-03 rms(prec ) = 0.74750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8612 7.3197 3.9737 2.5065 2.3436 1.6989 1.1493 1.1493 1.0166 1.0166 1.1507 1.1507 0.9159 0.8604 0.8604 0.8066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2901.53480373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40245467 PAW double counting = 5180.25966907 -5118.47405163 entropy T*S EENTRO = 0.02423743 eigenvalues EBANDS = -549.65885087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89882547 eV energy without entropy = -86.92306290 energy(sigma->0) = -86.90690461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5025137E-04 (-0.5949139E-06) number of electron 50.0000014 magnetization augmentation part 1.9684156 magnetization Broyden mixing: rms(total) = 0.18917E-03 rms(broyden)= 0.18899E-03 rms(prec ) = 0.27378E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9113 7.7325 4.3612 2.6356 2.5397 1.8350 1.4058 1.1442 1.1442 1.0466 1.0466 1.1598 1.1598 0.8467 0.8467 0.8040 0.8717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2901.51189874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40136021 PAW double counting = 5179.44645586 -5117.66039751 entropy T*S EENTRO = 0.02423668 eigenvalues EBANDS = -549.68115182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89887572 eV energy without entropy = -86.92311240 energy(sigma->0) = -86.90695462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.2812905E-04 (-0.8002137E-06) number of electron 50.0000014 magnetization augmentation part 1.9684862 magnetization Broyden mixing: rms(total) = 0.39106E-03 rms(broyden)= 0.39090E-03 rms(prec ) = 0.49664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8913 7.7959 4.8352 2.7016 2.6450 1.7795 1.7795 1.0354 1.0354 1.0084 1.0084 1.0621 1.0621 0.9457 0.9457 0.8738 0.8189 0.8189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2901.50649178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40116868 PAW double counting = 5179.08763599 -5117.30140360 entropy T*S EENTRO = 0.02423608 eigenvalues EBANDS = -549.68656880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89890385 eV energy without entropy = -86.92313993 energy(sigma->0) = -86.90698254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3690932E-05 (-0.1067576E-06) number of electron 50.0000014 magnetization augmentation part 1.9684862 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 923.44736839 -Hartree energ DENC = -2901.51114037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40143515 PAW double counting = 5179.22970031 -5117.44359285 entropy T*S EENTRO = 0.02423597 eigenvalues EBANDS = -549.68206534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89890754 eV energy without entropy = -86.92314352 energy(sigma->0) = -86.90698620 -------------------------------------------------------------------------------------------------------- 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 -79.8994 2 -80.2241 3 -79.3279 4 -78.5882 5 -93.1101 6 -93.4015 7 -92.8149 8 -94.3207 9 -39.7607 10 -39.8149 11 -39.9566 12 -39.9190 13 -39.4137 14 -39.3975 15 -38.9454 16 -40.1961 17 -40.3219 18 -39.8057 E-fermi : -5.1674 XC(G=0): -2.6653 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3812 2.00000 2 -23.8732 2.00000 3 -23.2621 2.00000 4 -21.5161 2.00000 5 -14.2431 2.00000 6 -13.1712 2.00000 7 -12.3504 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-.241E+02 0.576E+01 0.194E+02 0.201E-03 0.243E-02 0.425E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69969 2.27336 4.85521 -0.090311 -0.364971 -0.108496 5.62157 4.59087 3.83910 -0.680852 0.659017 0.560803 3.30961 3.61835 6.71107 -0.007700 -0.644585 -0.415355 3.36228 6.18828 5.66386 1.166329 -1.107961 -0.377005 3.32062 2.26530 5.73410 0.008090 1.123711 0.858584 6.03595 3.07060 4.40639 0.062981 0.458076 -0.163205 2.81511 5.17409 6.95073 0.734908 0.521069 -1.459909 5.10093 6.11389 4.26085 -0.701149 0.206466 0.327111 3.32681 1.13403 6.66419 0.000849 -0.420407 0.057365 2.16149 2.29746 4.82584 -0.181619 -0.078651 -0.202746 6.65568 2.35424 3.27016 0.039621 -0.003633 -0.048406 6.96561 3.24235 5.55199 0.033302 -0.002979 0.048935 1.30146 5.13231 6.99432 0.360694 0.303558 -0.002265 3.44354 5.55308 8.26773 -0.226834 0.130676 -0.256683 3.44540 8.10336 3.95588 -0.626280 -0.123818 3.653406 5.39696 6.90494 2.91479 -1.053835 -0.707270 1.025531 5.91185 6.77130 5.27046 0.352106 0.059945 0.512733 3.22631 7.93737 5.17392 0.809701 -0.008242 -4.010399 ----------------------------------------------------------------------------------- total drift: 0.010950 0.013974 -0.004811 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -86.8989075406 eV energy without entropy= -86.9231435155 energy(sigma->0) = -86.90698620 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.990 0.005 4.229 2 1.241 2.939 0.005 4.185 3 1.236 2.963 0.005 4.203 4 1.266 2.788 0.004 4.057 5 0.675 0.958 0.301 1.933 6 0.675 0.957 0.302 1.934 7 0.672 0.912 0.268 1.852 8 0.684 0.810 0.183 1.677 9 0.155 0.001 0.000 0.155 10 0.154 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.149 0.001 0.000 0.149 14 0.149 0.001 0.000 0.150 15 0.115 0.000 0.000 0.115 16 0.137 0.001 0.000 0.137 17 0.154 0.001 0.000 0.155 18 0.097 0.001 0.000 0.098 -------------------------------------------------- tot 9.10 15.32 1.07 25.49 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 165.307 User time (sec): 164.391 System time (sec): 0.916 Elapsed time (sec): 165.836 Maximum memory used (kb): 896292. Average memory used (kb): N/A Minor page faults: 164794 Major page faults: 0 Voluntary context switches: 5219