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 20:32:28 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 0.467 0.246 0.471- 5 1.64 6 1.64 2 0.566 0.474 0.365- 8 1.64 6 1.64 3 0.330 0.381 0.658- 7 1.62 5 1.64 4 0.273 0.642 0.638- 18 1.00 7 1.62 5 0.327 0.253 0.556- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.603 0.329 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.265 0.510 0.730- 13 1.47 14 1.48 3 1.62 4 1.62 8 0.531 0.634 0.371- 16 1.44 17 1.47 15 1.61 2 1.64 9 0.316 0.128 0.636- 5 1.48 10 0.214 0.267 0.460- 5 1.49 11 0.676 0.249 0.330- 6 1.48 12 0.684 0.352 0.554- 6 1.49 13 0.121 0.486 0.750- 7 1.47 14 0.341 0.530 0.856- 7 1.48 15 0.384 0.687 0.330- 8 1.61 16 0.612 0.704 0.274- 8 1.44 17 0.558 0.691 0.503- 8 1.47 18 0.342 0.712 0.616- 4 1.00 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) 0.467199170 0.245618680 0.471162080 0.565780110 0.473809550 0.364856920 0.330281050 0.380703930 0.657693780 0.273422250 0.642115090 0.637823790 0.326837580 0.252547190 0.555922490 0.603029810 0.329122040 0.431779570 0.265304740 0.509628320 0.730133870 0.530552950 0.633524970 0.370767550 0.315805900 0.128372230 0.636398060 0.213937610 0.266758660 0.460233310 0.675918620 0.249485660 0.330340700 0.684211560 0.351570920 0.554344170 0.121205070 0.486107390 0.750289920 0.341069430 0.529556870 0.855702180 0.384184910 0.687097350 0.329628330 0.611596950 0.703585400 0.274353800 0.558053310 0.690678220 0.503345520 0.341695120 0.712235480 0.616281970 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) 0.46719917 0.24561868 0.47116208 0.56578011 0.47380955 0.36485692 0.33028105 0.38070393 0.65769378 0.27342225 0.64211509 0.63782379 0.32683758 0.25254719 0.55592249 0.60302981 0.32912204 0.43177957 0.26530474 0.50962832 0.73013387 0.53055295 0.63352497 0.37076755 0.31580590 0.12837223 0.63639806 0.21393761 0.26675866 0.46023331 0.67591862 0.24948566 0.33034070 0.68421156 0.35157092 0.55434417 0.12120507 0.48610739 0.75028992 0.34106943 0.52955687 0.85570218 0.38418491 0.68709735 0.32962833 0.61159695 0.70358540 0.27435380 0.55805331 0.69067822 0.50334552 0.34169512 0.71223548 0.61628197 position of ions in cartesian coordinates (Angst): 4.67199170 2.45618680 4.71162080 5.65780110 4.73809550 3.64856920 3.30281050 3.80703930 6.57693780 2.73422250 6.42115090 6.37823790 3.26837580 2.52547190 5.55922490 6.03029810 3.29122040 4.31779570 2.65304740 5.09628320 7.30133870 5.30552950 6.33524970 3.70767550 3.15805900 1.28372230 6.36398060 2.13937610 2.66758660 4.60233310 6.75918620 2.49485660 3.30340700 6.84211560 3.51570920 5.54344170 1.21205070 4.86107390 7.50289920 3.41069430 5.29556870 8.55702180 3.84184910 6.87097350 3.29628330 6.11596950 7.03585400 2.74353800 5.58053310 6.90678220 5.03345520 3.41695120 7.12235480 6.16281970 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1345 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) : 0.3671574E+03 (-0.1430666E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2656.76086824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92187591 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00879654 eigenvalues EBANDS = -273.20616098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.15743190 eV energy without entropy = 367.14863536 energy(sigma->0) = 367.15449972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3645504E+03 (-0.3527997E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2656.76086824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92187591 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00328248 eigenvalues EBANDS = -637.75102015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.60705867 eV energy without entropy = 2.60377619 energy(sigma->0) = 2.60596451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9810315E+02 (-0.9779778E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2656.76086824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92187591 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02536671 eigenvalues EBANDS = -735.87625261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.49608956 eV energy without entropy = -95.52145627 energy(sigma->0) = -95.50454513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4518342E+01 (-0.4506660E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2656.76086824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92187591 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01829398 eigenvalues EBANDS = -740.38752236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.01443204 eV energy without entropy = -100.03272602 energy(sigma->0) = -100.02053003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9327458E-01 (-0.9323992E-01) number of electron 49.9999988 magnetization augmentation part 2.6886827 magnetization Broyden mixing: rms(total) = 0.22539E+01 rms(broyden)= 0.22529E+01 rms(prec ) = 0.27632E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2656.76086824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92187591 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01793522 eigenvalues EBANDS = -740.48043818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.10770661 eV energy without entropy = -100.12564184 energy(sigma->0) = -100.11368502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8769206E+01 (-0.3123620E+01) number of electron 49.9999990 magnetization augmentation part 2.1288717 magnetization Broyden mixing: rms(total) = 0.11806E+01 rms(broyden)= 0.11802E+01 rms(prec ) = 0.13134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 1.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2760.31760610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.71326046 PAW double counting = 3147.22707114 -3085.68322025 entropy T*S EENTRO = 0.02901132 eigenvalues EBANDS = -633.41113918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33850073 eV energy without entropy = -91.36751206 energy(sigma->0) = -91.34817117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8396326E+00 (-0.1824138E+00) number of electron 49.9999991 magnetization augmentation part 2.0392459 magnetization Broyden mixing: rms(total) = 0.48570E+00 rms(broyden)= 0.48563E+00 rms(prec ) = 0.59070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 1.1305 1.4039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2786.81943950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.83399967 PAW double counting = 4837.75073872 -4776.35384743 entropy T*S EENTRO = 0.03085740 eigenvalues EBANDS = -608.04529891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49886817 eV energy without entropy = -90.52972557 energy(sigma->0) = -90.50915397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3794222E+00 (-0.5668385E-01) number of electron 49.9999991 magnetization augmentation part 2.0609370 magnetization Broyden mixing: rms(total) = 0.16829E+00 rms(broyden)= 0.16827E+00 rms(prec ) = 0.22705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.1976 1.1040 1.1040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2801.51143944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.07079721 PAW double counting = 5583.48707421 -5522.10060850 entropy T*S EENTRO = 0.03055682 eigenvalues EBANDS = -594.19994814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11944598 eV energy without entropy = -90.15000280 energy(sigma->0) = -90.12963158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8079943E-01 (-0.1346504E-01) number of electron 49.9999991 magnetization augmentation part 2.0655037 magnetization Broyden mixing: rms(total) = 0.43523E-01 rms(broyden)= 0.43500E-01 rms(prec ) = 0.84641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5114 2.3737 1.1211 1.1211 1.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2816.97956619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07949102 PAW double counting = 5899.93007817 -5838.59840227 entropy T*S EENTRO = 0.03169722 eigenvalues EBANDS = -579.60606638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03864655 eV energy without entropy = -90.07034377 energy(sigma->0) = -90.04921229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5161136E-02 (-0.4177832E-02) number of electron 49.9999991 magnetization augmentation part 2.0548285 magnetization Broyden mixing: rms(total) = 0.31361E-01 rms(broyden)= 0.31346E-01 rms(prec ) = 0.53844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5469 2.2811 2.2811 0.9150 1.1285 1.1285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2825.35335516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44374587 PAW double counting = 5945.22848369 -5883.91425638 entropy T*S EENTRO = 0.03421769 eigenvalues EBANDS = -571.57644300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03348542 eV energy without entropy = -90.06770311 energy(sigma->0) = -90.04489132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4063511E-02 (-0.7087637E-03) number of electron 49.9999991 magnetization augmentation part 2.0576689 magnetization Broyden mixing: rms(total) = 0.12676E-01 rms(broyden)= 0.12672E-01 rms(prec ) = 0.31470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 2.6018 2.1417 1.0385 1.0385 1.1657 1.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2826.48746758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40161928 PAW double counting = 5894.33537500 -5832.98870694 entropy T*S EENTRO = 0.03505396 eigenvalues EBANDS = -570.43754453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03754893 eV energy without entropy = -90.07260289 energy(sigma->0) = -90.04923358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2579342E-02 (-0.3135387E-03) number of electron 49.9999991 magnetization augmentation part 2.0596377 magnetization Broyden mixing: rms(total) = 0.98443E-02 rms(broyden)= 0.98382E-02 rms(prec ) = 0.22205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5204 2.6010 2.6010 0.9539 1.1366 1.1366 1.1068 1.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2828.55688028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46665543 PAW double counting = 5894.21724035 -5832.86247789 entropy T*S EENTRO = 0.03629784 eigenvalues EBANDS = -568.44508560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04012827 eV energy without entropy = -90.07642611 energy(sigma->0) = -90.05222755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3145567E-02 (-0.2832920E-04) number of electron 49.9999991 magnetization augmentation part 2.0598710 magnetization Broyden mixing: rms(total) = 0.74805E-02 rms(broyden)= 0.74714E-02 rms(prec ) = 0.15776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6528 3.2867 2.2999 2.2999 0.9594 1.0996 1.0996 1.0887 1.0887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2829.70885419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46829469 PAW double counting = 5878.09019229 -5816.72833901 entropy T*S EENTRO = 0.03833787 eigenvalues EBANDS = -567.30702736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04327384 eV energy without entropy = -90.08161171 energy(sigma->0) = -90.05605313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 781 total energy-change (2. order) :-0.2537780E-02 (-0.8671376E-04) number of electron 49.9999991 magnetization augmentation part 2.0582210 magnetization Broyden mixing: rms(total) = 0.43414E-02 rms(broyden)= 0.43295E-02 rms(prec ) = 0.93942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7275 4.2246 2.6079 2.3849 1.0630 1.0630 1.1677 1.1677 1.0109 0.8584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2831.01635864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50504998 PAW double counting = 5889.80839712 -5828.44869872 entropy T*S EENTRO = 0.03966006 eigenvalues EBANDS = -566.03798329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04581162 eV energy without entropy = -90.08547168 energy(sigma->0) = -90.05903164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1821170E-02 (-0.4107730E-04) number of electron 49.9999991 magnetization augmentation part 2.0583989 magnetization Broyden mixing: rms(total) = 0.37113E-02 rms(broyden)= 0.37085E-02 rms(prec ) = 0.61477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6889 4.5650 2.6098 2.2227 1.1424 1.1424 1.1801 1.1801 0.9755 0.9755 0.8954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2831.27673021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50039868 PAW double counting = 5885.53251232 -5824.17168403 entropy T*S EENTRO = 0.03956926 eigenvalues EBANDS = -565.77582068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04763279 eV energy without entropy = -90.08720205 energy(sigma->0) = -90.06082254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.6440643E-03 (-0.1500103E-04) number of electron 49.9999991 magnetization augmentation part 2.0590641 magnetization Broyden mixing: rms(total) = 0.30686E-02 rms(broyden)= 0.30675E-02 rms(prec ) = 0.49470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6711 4.9402 2.7242 1.9864 1.1502 0.9997 1.0945 1.0945 1.1152 1.1152 1.0812 1.0812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2831.25282441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49602264 PAW double counting = 5883.96500259 -5822.60313887 entropy T*S EENTRO = 0.03957497 eigenvalues EBANDS = -565.79703564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04827685 eV energy without entropy = -90.08785182 energy(sigma->0) = -90.06146851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.8189102E-03 (-0.5454587E-05) number of electron 49.9999991 magnetization augmentation part 2.0591451 magnetization Broyden mixing: rms(total) = 0.17974E-02 rms(broyden)= 0.17971E-02 rms(prec ) = 0.31792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8352 5.8586 3.0442 2.4468 2.2117 1.1365 1.1365 1.2043 1.2043 1.1198 0.9309 0.8644 0.8644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2831.22612659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48948777 PAW double counting = 5883.23131701 -5821.86942508 entropy T*S EENTRO = 0.03951420 eigenvalues EBANDS = -565.81798495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04909576 eV energy without entropy = -90.08860997 energy(sigma->0) = -90.06226716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.7084266E-03 (-0.8396696E-05) number of electron 49.9999991 magnetization augmentation part 2.0590443 magnetization Broyden mixing: rms(total) = 0.11854E-02 rms(broyden)= 0.11845E-02 rms(prec ) = 0.18285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8650 6.1744 3.2135 2.7245 1.9756 1.9756 1.0460 1.0460 0.8955 0.9865 1.0729 1.0729 1.0310 1.0310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2831.34728331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49360236 PAW double counting = 5887.66043741 -5826.29967169 entropy T*S EENTRO = 0.03943601 eigenvalues EBANDS = -565.70044684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04980419 eV energy without entropy = -90.08924020 energy(sigma->0) = -90.06294952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2303579E-03 (-0.6880883E-05) number of electron 49.9999991 magnetization augmentation part 2.0586500 magnetization Broyden mixing: rms(total) = 0.15361E-02 rms(broyden)= 0.15352E-02 rms(prec ) = 0.20073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8155 6.5681 3.3845 2.5906 2.3089 1.4960 1.0126 1.0126 1.0921 1.0921 1.0813 1.0813 0.9386 0.8788 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2831.39429000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49632616 PAW double counting = 5888.71642646 -5827.35647427 entropy T*S EENTRO = 0.03952424 eigenvalues EBANDS = -565.65566901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05003455 eV energy without entropy = -90.08955879 energy(sigma->0) = -90.06320929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.4101967E-04 (-0.2266039E-05) number of electron 49.9999991 magnetization augmentation part 2.0587723 magnetization Broyden mixing: rms(total) = 0.86944E-03 rms(broyden)= 0.86895E-03 rms(prec ) = 0.10847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7740 6.8153 3.4110 2.5351 1.7850 1.7850 1.0842 1.0842 1.3755 1.1091 1.1091 0.8959 0.9189 0.9189 0.8911 0.8911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2831.35826499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49378087 PAW double counting = 5887.51073695 -5826.15017264 entropy T*S EENTRO = 0.03950649 eigenvalues EBANDS = -565.68978411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05007557 eV energy without entropy = -90.08958205 energy(sigma->0) = -90.06324439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5874736E-04 (-0.1211194E-05) number of electron 49.9999991 magnetization augmentation part 2.0588196 magnetization Broyden mixing: rms(total) = 0.55633E-03 rms(broyden)= 0.55621E-03 rms(prec ) = 0.76338E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9123 7.4743 4.2486 2.6406 2.6406 2.3588 1.4118 0.9482 0.9482 1.1004 1.1004 1.1091 1.1091 0.8860 0.8860 0.9207 0.8143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2831.35973764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49396118 PAW double counting = 5886.76265455 -5825.40204883 entropy T*S EENTRO = 0.03949824 eigenvalues EBANDS = -565.68858369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05013431 eV energy without entropy = -90.08963255 energy(sigma->0) = -90.06330039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.7331652E-04 (-0.1184038E-05) number of electron 49.9999991 magnetization augmentation part 2.0589075 magnetization Broyden mixing: rms(total) = 0.58535E-03 rms(broyden)= 0.58522E-03 rms(prec ) = 0.73342E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8767 7.7272 4.2819 2.7159 2.7159 1.9555 1.6856 1.0379 1.0379 1.0851 1.0851 1.1211 1.1211 0.9464 0.8541 0.8541 0.8395 0.8395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2831.33704567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49271601 PAW double counting = 5885.85659255 -5824.49560666 entropy T*S EENTRO = 0.03950247 eigenvalues EBANDS = -565.71048820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05020763 eV energy without entropy = -90.08971010 energy(sigma->0) = -90.06337512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5721970E-05 (-0.1649234E-06) number of electron 49.9999991 magnetization augmentation part 2.0589075 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.46897068 -Hartree energ DENC = -2831.33757268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49260505 PAW double counting = 5886.17108823 -5824.81016457 entropy T*S EENTRO = 0.03949404 eigenvalues EBANDS = -565.70978530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05021335 eV energy without entropy = -90.08970739 energy(sigma->0) = -90.06337803 -------------------------------------------------------------------------------------------------------- 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 -79.7717 2 -79.7827 3 -79.8642 4 -79.6119 5 -93.2690 6 -93.1591 7 -92.9082 8 -92.7003 9 -39.8779 10 -39.8932 11 -39.7063 12 -39.6862 13 -39.6506 14 -39.5521 15 -38.9595 16 -39.6066 17 -39.8631 18 -43.6773 E-fermi : -5.8776 XC(G=0): -2.6510 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3257 2.00000 2 -24.0124 2.00000 3 -23.6959 2.00000 4 -23.4544 2.00000 5 -14.2512 2.00000 6 -13.6222 2.00000 7 -12.7976 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0.290E+01 0.141E+02 0.249E+02 0.113E-03 -.215E-02 0.648E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67199 2.45619 4.71162 -0.099694 -0.062143 0.028353 5.65780 4.73810 3.64857 -0.295238 -0.056377 -0.042682 3.30281 3.80704 6.57694 0.344388 -0.773502 -0.380617 2.73422 6.42115 6.37824 0.642083 1.785770 -0.963281 3.26838 2.52547 5.55922 0.193258 0.011841 -0.051565 6.03030 3.29122 4.31780 -0.002734 0.023234 -0.018906 2.65305 5.09628 7.30134 0.033779 0.554135 0.562468 5.30553 6.33525 3.70768 -1.719446 0.850881 -0.524509 3.15806 1.28372 6.36398 -0.020201 -0.077909 0.015264 2.13938 2.66759 4.60233 -0.061912 -0.002658 -0.030645 6.75919 2.49486 3.30341 0.012679 -0.018518 -0.031002 6.84212 3.51571 5.54344 0.018169 0.008121 0.053870 1.21205 4.86107 7.50290 -0.225015 -0.021844 0.080275 3.41069 5.29557 8.55702 0.027427 -0.044067 0.228514 3.84185 6.87097 3.29628 1.189695 -1.062760 0.522485 6.11597 7.03585 2.74354 0.771303 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2.964 0.008 4.204 5 0.672 0.961 0.309 1.943 6 0.672 0.959 0.310 1.940 7 0.675 0.987 0.335 1.997 8 0.681 0.978 0.209 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.154 0.001 0.000 0.155 14 0.153 0.001 0.000 0.154 15 0.139 0.000 0.000 0.139 16 0.158 0.001 0.000 0.158 17 0.154 0.001 0.000 0.155 18 0.141 0.005 0.000 0.146 -------------------------------------------------- tot 9.14 15.81 1.19 26.14 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 163.449 User time (sec): 162.649 System time (sec): 0.800 Elapsed time (sec): 163.562 Maximum memory used (kb): 880892. Average memory used (kb): N/A Minor page faults: 159640 Major page faults: 0 Voluntary context switches: 2608