vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:47:29 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 0.465 0.254 0.477- 6 1.64 5 1.64 2 0.557 0.477 0.353- 6 1.64 8 1.64 3 0.325 0.377 0.672- 5 1.64 7 1.65 4 0.268 0.641 0.629- 18 0.97 7 1.65 5 0.327 0.251 0.567- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.327 0.124 0.644- 5 1.49 10 0.210 0.260 0.474- 5 1.49 11 0.667 0.250 0.327- 6 1.49 12 0.684 0.367 0.545- 6 1.49 13 0.110 0.494 0.751- 7 1.49 14 0.327 0.541 0.861- 7 1.49 15 0.400 0.677 0.319- 8 1.49 16 0.639 0.707 0.276- 8 1.49 17 0.557 0.685 0.504- 8 1.50 18 0.356 0.678 0.609- 4 0.97 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) 0.464777030 0.254437620 0.477049510 0.556591350 0.476750000 0.352697200 0.325372740 0.376706450 0.672254300 0.267992160 0.640814630 0.628657350 0.327183810 0.251154780 0.566594490 0.597933520 0.336047070 0.426958580 0.255955150 0.513427870 0.732895310 0.537930580 0.639854370 0.362589920 0.326736870 0.124170560 0.644276450 0.210270290 0.259648120 0.474171270 0.666940330 0.250371820 0.327145080 0.684222470 0.367118670 0.544781510 0.109511940 0.493987680 0.751018470 0.326888450 0.540692390 0.861178960 0.399917240 0.676853990 0.319212970 0.638792660 0.707305220 0.276269970 0.557267400 0.685365770 0.504418970 0.355801950 0.677810850 0.608887600 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) 0.46477703 0.25443762 0.47704951 0.55659135 0.47675000 0.35269720 0.32537274 0.37670645 0.67225430 0.26799216 0.64081463 0.62865735 0.32718381 0.25115478 0.56659449 0.59793352 0.33604707 0.42695858 0.25595515 0.51342787 0.73289531 0.53793058 0.63985437 0.36258992 0.32673687 0.12417056 0.64427645 0.21027029 0.25964812 0.47417127 0.66694033 0.25037182 0.32714508 0.68422247 0.36711867 0.54478151 0.10951194 0.49398768 0.75101847 0.32688845 0.54069239 0.86117896 0.39991724 0.67685399 0.31921297 0.63879266 0.70730522 0.27626997 0.55726740 0.68536577 0.50441897 0.35580195 0.67781085 0.60888760 position of ions in cartesian coordinates (Angst): 4.64777030 2.54437620 4.77049510 5.56591350 4.76750000 3.52697200 3.25372740 3.76706450 6.72254300 2.67992160 6.40814630 6.28657350 3.27183810 2.51154780 5.66594490 5.97933520 3.36047070 4.26958580 2.55955150 5.13427870 7.32895310 5.37930580 6.39854370 3.62589920 3.26736870 1.24170560 6.44276450 2.10270290 2.59648120 4.74171270 6.66940330 2.50371820 3.27145080 6.84222470 3.67118670 5.44781510 1.09511940 4.93987680 7.51018470 3.26888450 5.40692390 8.61178960 3.99917240 6.76853990 3.19212970 6.38792660 7.07305220 2.76269970 5.57267400 6.85365770 5.04418970 3.55801950 6.77810850 6.08887600 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3653510E+03 (-0.1429580E+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 = 837.90461282 -Hartree energ DENC = -2632.96616364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82342201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00078882 eigenvalues EBANDS = -272.13643066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.35104734 eV energy without entropy = 365.35025852 energy(sigma->0) = 365.35078440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3622034E+03 (-0.3492623E+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 = 837.90461282 -Hartree energ DENC = -2632.96616364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82342201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00281139 eigenvalues EBANDS = -634.34189215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.14760842 eV energy without entropy = 3.14479703 energy(sigma->0) = 3.14667129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9872091E+02 (-0.9837194E+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 = 837.90461282 -Hartree energ DENC = -2632.96616364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82342201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02272289 eigenvalues EBANDS = -733.08271486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.57330279 eV energy without entropy = -95.59602568 energy(sigma->0) = -95.58087708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4628165E+01 (-0.4617161E+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 = 837.90461282 -Hartree energ DENC = -2632.96616364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82342201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03058525 eigenvalues EBANDS = -737.71874195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20146752 eV energy without entropy = -100.23205277 energy(sigma->0) = -100.21166260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9315318E-01 (-0.9310446E-01) number of electron 49.9999942 magnetization augmentation part 2.6721964 magnetization Broyden mixing: rms(total) = 0.22183E+01 rms(broyden)= 0.22173E+01 rms(prec ) = 0.27283E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2632.96616364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82342201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03013368 eigenvalues EBANDS = -737.81144357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29462070 eV energy without entropy = -100.32475438 energy(sigma->0) = -100.30466526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8618398E+01 (-0.3103528E+01) number of electron 49.9999951 magnetization augmentation part 2.1082765 magnetization Broyden mixing: rms(total) = 0.11637E+01 rms(broyden)= 0.11633E+01 rms(prec ) = 0.12955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2735.82586160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58797936 PAW double counting = 3100.73624822 -3039.14621445 entropy T*S EENTRO = 0.02530660 eigenvalues EBANDS = -631.59344463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67622248 eV energy without entropy = -91.70152908 energy(sigma->0) = -91.68465801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7953251E+00 (-0.1830686E+00) number of electron 49.9999952 magnetization augmentation part 2.0217252 magnetization Broyden mixing: rms(total) = 0.48366E+00 rms(broyden)= 0.48360E+00 rms(prec ) = 0.58848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 1.1424 1.3842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2761.77333710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66568415 PAW double counting = 4713.61545870 -4652.13282034 entropy T*S EENTRO = 0.02376205 eigenvalues EBANDS = -606.81940881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88089735 eV energy without entropy = -90.90465940 energy(sigma->0) = -90.88881803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3734623E+00 (-0.5486310E-01) number of electron 49.9999952 magnetization augmentation part 2.0446850 magnetization Broyden mixing: rms(total) = 0.16732E+00 rms(broyden)= 0.16730E+00 rms(prec ) = 0.22641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 2.2013 1.1015 1.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2776.57115721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90025070 PAW double counting = 5426.65534749 -5365.17284660 entropy T*S EENTRO = 0.02107862 eigenvalues EBANDS = -592.87987208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50743507 eV energy without entropy = -90.52851369 energy(sigma->0) = -90.51446128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8232443E-01 (-0.1320103E-01) number of electron 49.9999952 magnetization augmentation part 2.0479922 magnetization Broyden mixing: rms(total) = 0.42329E-01 rms(broyden)= 0.42307E-01 rms(prec ) = 0.83203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 2.3880 1.1088 1.1088 1.5162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2792.31119464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92197980 PAW double counting = 5730.81944971 -5669.39215318 entropy T*S EENTRO = 0.01976556 eigenvalues EBANDS = -578.02272190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42511064 eV energy without entropy = -90.44487620 energy(sigma->0) = -90.43169916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4569398E-02 (-0.4718189E-02) number of electron 49.9999952 magnetization augmentation part 2.0369916 magnetization Broyden mixing: rms(total) = 0.32325E-01 rms(broyden)= 0.32310E-01 rms(prec ) = 0.53959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5444 2.2634 2.2634 0.9299 1.1326 1.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2800.88213253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29045887 PAW double counting = 5767.20526166 -5705.79325747 entropy T*S EENTRO = 0.01894535 eigenvalues EBANDS = -569.79958113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42054124 eV energy without entropy = -90.43948659 energy(sigma->0) = -90.42685636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4165016E-02 (-0.8344073E-03) number of electron 49.9999952 magnetization augmentation part 2.0409289 magnetization Broyden mixing: rms(total) = 0.11760E-01 rms(broyden)= 0.11756E-01 rms(prec ) = 0.30534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5477 2.6566 1.9564 1.0041 1.2412 1.2138 1.2138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2801.45604661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21643194 PAW double counting = 5708.93987181 -5647.49200211 entropy T*S EENTRO = 0.01869968 eigenvalues EBANDS = -569.19142498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42470626 eV energy without entropy = -90.44340594 energy(sigma->0) = -90.43093948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3200994E-02 (-0.6244849E-03) number of electron 49.9999952 magnetization augmentation part 2.0440817 magnetization Broyden mixing: rms(total) = 0.12909E-01 rms(broyden)= 0.12901E-01 rms(prec ) = 0.22915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 2.6074 2.6074 0.9524 1.1304 1.1304 1.0693 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2804.06005620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30326561 PAW double counting = 5714.12726112 -5652.67084616 entropy T*S EENTRO = 0.01828968 eigenvalues EBANDS = -566.68558532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42790725 eV energy without entropy = -90.44619693 energy(sigma->0) = -90.43400381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2513638E-02 (-0.1532200E-03) number of electron 49.9999952 magnetization augmentation part 2.0421969 magnetization Broyden mixing: rms(total) = 0.76381E-02 rms(broyden)= 0.76365E-02 rms(prec ) = 0.14593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6333 3.2315 2.5843 1.9144 0.9286 1.0906 1.0906 1.1131 1.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2805.02906299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30025604 PAW double counting = 5698.82205438 -5637.36376154 entropy T*S EENTRO = 0.01814934 eigenvalues EBANDS = -565.71782014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43042089 eV energy without entropy = -90.44857023 energy(sigma->0) = -90.43647067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3278442E-02 (-0.1586719E-03) number of electron 49.9999952 magnetization augmentation part 2.0407551 magnetization Broyden mixing: rms(total) = 0.72745E-02 rms(broyden)= 0.72711E-02 rms(prec ) = 0.10465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6994 4.3082 2.4215 2.4215 1.1531 1.1531 1.0413 0.8761 0.9598 0.9598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2806.47823761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33586783 PAW double counting = 5707.78700725 -5646.32862166 entropy T*S EENTRO = 0.01790972 eigenvalues EBANDS = -564.30738888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43369933 eV energy without entropy = -90.45160905 energy(sigma->0) = -90.43966924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1447527E-02 (-0.2869905E-04) number of electron 49.9999952 magnetization augmentation part 2.0400308 magnetization Broyden mixing: rms(total) = 0.55973E-02 rms(broyden)= 0.55965E-02 rms(prec ) = 0.79122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7004 4.7199 2.4960 2.4960 1.0583 1.0583 1.1306 1.1306 1.0526 0.9311 0.9311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2806.94450958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34873339 PAW double counting = 5710.26658855 -5648.80995025 entropy T*S EENTRO = 0.01780733 eigenvalues EBANDS = -563.85358032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43514686 eV energy without entropy = -90.45295419 energy(sigma->0) = -90.44108263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1342776E-02 (-0.1170025E-03) number of electron 49.9999952 magnetization augmentation part 2.0422894 magnetization Broyden mixing: rms(total) = 0.40486E-02 rms(broyden)= 0.40422E-02 rms(prec ) = 0.56535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8135 5.7260 2.6991 2.6991 1.7048 1.0307 1.0307 1.1004 1.1004 0.9975 0.9975 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2806.84096555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33330522 PAW double counting = 5704.17103271 -5642.71015045 entropy T*S EENTRO = 0.01784292 eigenvalues EBANDS = -563.94731850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43648963 eV energy without entropy = -90.45433255 energy(sigma->0) = -90.44243727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.8453775E-03 (-0.1603464E-04) number of electron 49.9999952 magnetization augmentation part 2.0421494 magnetization Broyden mixing: rms(total) = 0.34217E-02 rms(broyden)= 0.34215E-02 rms(prec ) = 0.42727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8316 6.3066 2.9525 2.2779 2.2779 1.0031 1.0031 1.1022 1.1022 1.0532 1.0532 0.9743 0.8724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2806.92050031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33247360 PAW double counting = 5705.05255009 -5643.59289783 entropy T*S EENTRO = 0.01785214 eigenvalues EBANDS = -563.86657671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43733501 eV energy without entropy = -90.45518715 energy(sigma->0) = -90.44328572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2901444E-03 (-0.5194108E-05) number of electron 49.9999952 magnetization augmentation part 2.0421867 magnetization Broyden mixing: rms(total) = 0.24180E-02 rms(broyden)= 0.24178E-02 rms(prec ) = 0.30759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9490 6.9663 3.5891 2.5570 2.2050 1.7976 1.0593 1.0593 1.1268 1.1268 1.0346 1.0346 0.8903 0.8903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2806.85727666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32708825 PAW double counting = 5704.83123431 -5643.37058816 entropy T*S EENTRO = 0.01781406 eigenvalues EBANDS = -563.92566097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43762516 eV energy without entropy = -90.45543921 energy(sigma->0) = -90.44356317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2386668E-03 (-0.1381914E-04) number of electron 49.9999952 magnetization augmentation part 2.0412869 magnetization Broyden mixing: rms(total) = 0.96951E-03 rms(broyden)= 0.96671E-03 rms(prec ) = 0.12077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9011 7.1603 3.9479 2.6066 2.1391 1.6853 1.0430 1.0430 1.0921 1.0921 1.1175 1.1175 0.9625 0.8574 0.7514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2806.93786023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33244389 PAW double counting = 5709.82274685 -5648.36336934 entropy T*S EENTRO = 0.01777613 eigenvalues EBANDS = -563.84936515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43786382 eV energy without entropy = -90.45563996 energy(sigma->0) = -90.44378920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2340651E-04 (-0.1986328E-05) number of electron 49.9999952 magnetization augmentation part 2.0413511 magnetization Broyden mixing: rms(total) = 0.10468E-02 rms(broyden)= 0.10466E-02 rms(prec ) = 0.12657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8627 7.2939 3.9287 2.6451 2.0000 1.8912 1.0790 1.0790 1.1459 1.1459 1.1615 1.1615 0.9725 0.8545 0.7905 0.7905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2806.92397727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33160182 PAW double counting = 5709.03188162 -5647.57233968 entropy T*S EENTRO = 0.01779116 eigenvalues EBANDS = -563.86260889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43788723 eV energy without entropy = -90.45567839 energy(sigma->0) = -90.44381761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.3549840E-04 (-0.7614658E-06) number of electron 49.9999952 magnetization augmentation part 2.0413920 magnetization Broyden mixing: rms(total) = 0.87975E-03 rms(broyden)= 0.87965E-03 rms(prec ) = 0.11067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8868 7.4619 4.1767 2.5388 2.5388 2.0888 1.0864 1.0864 1.0808 1.0808 1.2610 1.1565 1.1565 0.8840 0.8840 0.9037 0.8045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2806.92527490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33199208 PAW double counting = 5708.17980263 -5646.72048101 entropy T*S EENTRO = 0.01780927 eigenvalues EBANDS = -563.86153480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43792273 eV energy without entropy = -90.45573200 energy(sigma->0) = -90.44385915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.2313096E-04 (-0.5805020E-06) number of electron 49.9999952 magnetization augmentation part 2.0413940 magnetization Broyden mixing: rms(total) = 0.47196E-03 rms(broyden)= 0.47187E-03 rms(prec ) = 0.59911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8999 7.6253 4.5681 2.7494 2.7494 2.1222 1.4857 1.1357 1.1357 1.0796 1.0796 1.1062 1.1062 0.9436 0.9436 0.8643 0.8643 0.7398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2806.90944397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33121880 PAW double counting = 5707.26491889 -5645.80547533 entropy T*S EENTRO = 0.01780700 eigenvalues EBANDS = -563.87673526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43794586 eV energy without entropy = -90.45575286 energy(sigma->0) = -90.44388152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5215180E-05 (-0.1102000E-05) number of electron 49.9999952 magnetization augmentation part 2.0413940 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.90461282 -Hartree energ DENC = -2806.89859973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33059006 PAW double counting = 5707.07639540 -5645.61668120 entropy T*S EENTRO = 0.01779653 eigenvalues EBANDS = -563.88721615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43795107 eV energy without entropy = -90.45574760 energy(sigma->0) = -90.44388325 -------------------------------------------------------------------------------------------------------- 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 -79.6935 2 -79.7504 3 -79.6563 4 -79.5904 5 -93.1287 6 -93.1447 7 -92.9616 8 -92.9139 9 -39.6480 10 -39.6515 11 -39.6735 12 -39.6533 13 -39.6060 14 -39.5427 15 -39.7974 16 -39.8548 17 -39.9626 18 -43.8578 E-fermi : -5.8156 XC(G=0): -2.6597 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1936 2.00000 2 -24.0071 2.00000 3 -23.6774 2.00000 4 -23.3397 2.00000 5 -14.1180 2.00000 6 -13.4100 2.00000 7 -12.6513 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0.194E+02 0.838E+01 0.232E+02 -.891E-03 0.224E-02 0.299E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64777 2.54438 4.77050 -0.015733 -0.003121 -0.001095 5.56591 4.76750 3.52697 0.023629 -0.060404 0.011582 3.25373 3.76706 6.72254 -0.049960 -0.007002 0.014019 2.67992 6.40815 6.28657 0.048999 0.052113 -0.053874 3.27184 2.51155 5.66594 0.015643 0.012699 0.000531 5.97934 3.36047 4.26959 -0.009114 0.012339 -0.002552 2.55955 5.13428 7.32895 0.017881 -0.040655 0.020268 5.37931 6.39854 3.62590 -0.080931 0.024241 -0.015378 3.26737 1.24171 6.44276 -0.001313 0.023086 -0.025250 2.10270 2.59648 4.74171 0.032405 0.003392 0.033448 6.66940 2.50372 3.27145 -0.007887 0.021037 0.022337 6.84222 3.67119 5.44782 -0.018940 -0.006846 -0.027067 1.09512 4.93988 7.51018 0.054326 -0.006061 -0.010877 3.26888 5.40692 8.61179 -0.025443 -0.000940 -0.026638 3.99917 6.76854 3.19213 0.063759 -0.017881 0.000870 6.38793 7.07305 2.76270 0.012273 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2.945 0.010 4.201 5 0.670 0.955 0.307 1.932 6 0.670 0.955 0.307 1.933 7 0.674 0.959 0.300 1.933 8 0.687 0.977 0.205 1.869 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 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): 161.827 User time (sec): 160.983 System time (sec): 0.844 Elapsed time (sec): 161.889 Maximum memory used (kb): 892388. Average memory used (kb): N/A Minor page faults: 146292 Major page faults: 0 Voluntary context switches: 2995