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 03:54:16 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 0.464 0.250 0.489- 6 1.64 5 1.64 2 0.529 0.484 0.371- 6 1.64 8 1.65 3 0.320 0.363 0.688- 5 1.64 7 1.65 4 0.268 0.618 0.601- 18 0.98 7 1.64 5 0.329 0.239 0.581- 10 1.48 9 1.49 1 1.64 3 1.64 6 0.586 0.342 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.253 0.509 0.724- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.549 0.647 0.364- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.336 0.112 0.656- 5 1.49 10 0.211 0.243 0.490- 5 1.48 11 0.650 0.267 0.320- 6 1.48 12 0.685 0.371 0.538- 6 1.49 13 0.106 0.492 0.741- 7 1.49 14 0.320 0.558 0.848- 7 1.49 15 0.420 0.709 0.324- 8 1.49 16 0.656 0.683 0.265- 8 1.50 17 0.588 0.702 0.498- 8 1.50 18 0.341 0.683 0.601- 4 0.98 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) 0.463998570 0.250410750 0.489014750 0.528962050 0.483996280 0.370808180 0.319915570 0.363089490 0.688325760 0.268008590 0.617589530 0.601145260 0.328552880 0.239460130 0.580512740 0.586282350 0.342180620 0.430448990 0.252962050 0.509498990 0.724057820 0.548780320 0.647424460 0.364028600 0.335957240 0.111821970 0.656084350 0.211260380 0.242771520 0.489848820 0.649568370 0.266808690 0.319710490 0.684569840 0.371367150 0.538471540 0.106365970 0.491860990 0.741229170 0.320464460 0.557566120 0.848170300 0.419535930 0.709262200 0.324429510 0.655652510 0.683004880 0.265457880 0.588451780 0.701542090 0.498144890 0.340797220 0.682862060 0.601169100 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) 0.46399857 0.25041075 0.48901475 0.52896205 0.48399628 0.37080818 0.31991557 0.36308949 0.68832576 0.26800859 0.61758953 0.60114526 0.32855288 0.23946013 0.58051274 0.58628235 0.34218062 0.43044899 0.25296205 0.50949899 0.72405782 0.54878032 0.64742446 0.36402860 0.33595724 0.11182197 0.65608435 0.21126038 0.24277152 0.48984882 0.64956837 0.26680869 0.31971049 0.68456984 0.37136715 0.53847154 0.10636597 0.49186099 0.74122917 0.32046446 0.55756612 0.84817030 0.41953593 0.70926220 0.32442951 0.65565251 0.68300488 0.26545788 0.58845178 0.70154209 0.49814489 0.34079722 0.68286206 0.60116910 position of ions in cartesian coordinates (Angst): 4.63998570 2.50410750 4.89014750 5.28962050 4.83996280 3.70808180 3.19915570 3.63089490 6.88325760 2.68008590 6.17589530 6.01145260 3.28552880 2.39460130 5.80512740 5.86282350 3.42180620 4.30448990 2.52962050 5.09498990 7.24057820 5.48780320 6.47424460 3.64028600 3.35957240 1.11821970 6.56084350 2.11260380 2.42771520 4.89848820 6.49568370 2.66808690 3.19710490 6.84569840 3.71367150 5.38471540 1.06365970 4.91860990 7.41229170 3.20464460 5.57566120 8.48170300 4.19535930 7.09262200 3.24429510 6.55652510 6.83004880 2.65457880 5.88451780 7.01542090 4.98144890 3.40797220 6.82862060 6.01169100 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4067 (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) : 0.3670943E+03 (-0.1429591E+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 = 865.94334844 -Hartree energ DENC = -2660.38718292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84707153 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00027328 eigenvalues EBANDS = -271.03403815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.09429017 eV energy without entropy = 367.09401689 energy(sigma->0) = 367.09419907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3645010E+03 (-0.3522343E+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 = 865.94334844 -Hartree energ DENC = -2660.38718292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84707153 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01021549 eigenvalues EBANDS = -635.54496825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.59330228 eV energy without entropy = 2.58308679 energy(sigma->0) = 2.58989712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9830724E+02 (-0.9796490E+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 = 865.94334844 -Hartree energ DENC = -2660.38718292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84707153 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02200099 eigenvalues EBANDS = -733.86399217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.71393613 eV energy without entropy = -95.73593712 energy(sigma->0) = -95.72126980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4501432E+01 (-0.4490794E+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 = 865.94334844 -Hartree energ DENC = -2660.38718292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84707153 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02863254 eigenvalues EBANDS = -738.37205521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21536764 eV energy without entropy = -100.24400017 energy(sigma->0) = -100.22491182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8854718E-01 (-0.8851754E-01) number of electron 50.0000175 magnetization augmentation part 2.6698469 magnetization Broyden mixing: rms(total) = 0.22239E+01 rms(broyden)= 0.22229E+01 rms(prec ) = 0.27344E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2660.38718292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84707153 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02825001 eigenvalues EBANDS = -738.46021987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30391482 eV energy without entropy = -100.33216483 energy(sigma->0) = -100.31333149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8625071E+01 (-0.3090247E+01) number of electron 50.0000153 magnetization augmentation part 2.1073959 magnetization Broyden mixing: rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01 rms(prec ) = 0.13054E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 1.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2763.36914396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61080170 PAW double counting = 3109.26410475 -3047.67907385 entropy T*S EENTRO = 0.02377315 eigenvalues EBANDS = -632.10780512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67884370 eV energy without entropy = -91.70261685 energy(sigma->0) = -91.68676808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8220404E+00 (-0.1831556E+00) number of electron 50.0000150 magnetization augmentation part 2.0201297 magnetization Broyden mixing: rms(total) = 0.48435E+00 rms(broyden)= 0.48428E+00 rms(prec ) = 0.59079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 1.1407 1.3809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2789.55460027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70301885 PAW double counting = 4743.19456288 -4681.71993851 entropy T*S EENTRO = 0.02268243 eigenvalues EBANDS = -607.08102831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85680328 eV energy without entropy = -90.87948571 energy(sigma->0) = -90.86436409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3813314E+00 (-0.5635941E-01) number of electron 50.0000150 magnetization augmentation part 2.0440263 magnetization Broyden mixing: rms(total) = 0.16854E+00 rms(broyden)= 0.16853E+00 rms(prec ) = 0.22945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.2032 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2804.42948322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93616658 PAW double counting = 5457.50759709 -5396.03376872 entropy T*S EENTRO = 0.02212144 eigenvalues EBANDS = -593.05660471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47547190 eV energy without entropy = -90.49759334 energy(sigma->0) = -90.48284571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8573082E-01 (-0.1364336E-01) number of electron 50.0000150 magnetization augmentation part 2.0472699 magnetization Broyden mixing: rms(total) = 0.43277E-01 rms(broyden)= 0.43253E-01 rms(prec ) = 0.85767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5204 2.3765 1.1069 1.1069 1.4912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2820.47020780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97143289 PAW double counting = 5771.11984933 -5709.70301193 entropy T*S EENTRO = 0.02189139 eigenvalues EBANDS = -577.90819460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38974108 eV energy without entropy = -90.41163246 energy(sigma->0) = -90.39703821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5574954E-02 (-0.4879005E-02) number of electron 50.0000149 magnetization augmentation part 2.0362995 magnetization Broyden mixing: rms(total) = 0.32957E-01 rms(broyden)= 0.32943E-01 rms(prec ) = 0.55208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 2.2243 2.2243 0.8966 1.1069 1.1069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2829.21474874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34135988 PAW double counting = 5809.23109651 -5747.82875093 entropy T*S EENTRO = 0.02159592 eigenvalues EBANDS = -569.51321840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38416612 eV energy without entropy = -90.40576205 energy(sigma->0) = -90.39136476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3178250E-02 (-0.6676107E-03) number of electron 50.0000149 magnetization augmentation part 2.0381691 magnetization Broyden mixing: rms(total) = 0.14433E-01 rms(broyden)= 0.14432E-01 rms(prec ) = 0.33788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 2.6614 2.0087 1.0676 1.0676 1.2043 1.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2829.96517428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28755580 PAW double counting = 5759.79809417 -5698.36488123 entropy T*S EENTRO = 0.02162124 eigenvalues EBANDS = -568.74305972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38734437 eV energy without entropy = -90.40896562 energy(sigma->0) = -90.39455145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3282285E-02 (-0.7894652E-03) number of electron 50.0000149 magnetization augmentation part 2.0430658 magnetization Broyden mixing: rms(total) = 0.13624E-01 rms(broyden)= 0.13612E-01 rms(prec ) = 0.24357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 2.6487 2.6487 0.9737 1.1421 1.1421 1.0552 1.0552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2832.39081735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35327563 PAW double counting = 5754.34989446 -5692.90096376 entropy T*S EENTRO = 0.02143695 eigenvalues EBANDS = -566.40195222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39062666 eV energy without entropy = -90.41206360 energy(sigma->0) = -90.39777231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2827441E-02 (-0.2019322E-03) number of electron 50.0000149 magnetization augmentation part 2.0413426 magnetization Broyden mixing: rms(total) = 0.82985E-02 rms(broyden)= 0.82963E-02 rms(prec ) = 0.15332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6464 3.4148 2.5772 2.0030 0.9181 1.0756 1.0756 1.0535 1.0535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2833.44643551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34495719 PAW double counting = 5734.45421294 -5673.00282152 entropy T*S EENTRO = 0.02140100 eigenvalues EBANDS = -565.34326784 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39345410 eV energy without entropy = -90.41485510 energy(sigma->0) = -90.40058777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2919280E-02 (-0.1237040E-03) number of electron 50.0000149 magnetization augmentation part 2.0400961 magnetization Broyden mixing: rms(total) = 0.64415E-02 rms(broyden)= 0.64392E-02 rms(prec ) = 0.99100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6937 4.2698 2.4243 2.4243 1.1393 1.1393 1.0426 0.8955 0.9540 0.9540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2834.91043293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38461755 PAW double counting = 5745.74436630 -5684.29359266 entropy T*S EENTRO = 0.02131195 eigenvalues EBANDS = -563.92114324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39637338 eV energy without entropy = -90.41768533 energy(sigma->0) = -90.40347736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2197307E-02 (-0.4231722E-04) number of electron 50.0000149 magnetization augmentation part 2.0391759 magnetization Broyden mixing: rms(total) = 0.45865E-02 rms(broyden)= 0.45853E-02 rms(prec ) = 0.67971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7899 5.2473 2.6640 2.3775 1.5439 1.0329 1.0329 1.0723 1.0723 0.9279 0.9279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2835.47082926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39975854 PAW double counting = 5750.45026089 -5689.00215364 entropy T*S EENTRO = 0.02127468 eigenvalues EBANDS = -563.37538154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39857068 eV energy without entropy = -90.41984537 energy(sigma->0) = -90.40566225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1426200E-02 (-0.7153990E-04) number of electron 50.0000149 magnetization augmentation part 2.0411479 magnetization Broyden mixing: rms(total) = 0.33457E-02 rms(broyden)= 0.33416E-02 rms(prec ) = 0.46772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8644 5.8949 2.9234 2.6445 1.7769 1.0056 1.0056 1.1391 1.1391 1.1547 0.9248 0.8992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2835.36496001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38188942 PAW double counting = 5744.38150927 -5682.92867901 entropy T*S EENTRO = 0.02126809 eigenvalues EBANDS = -563.46952428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39999688 eV energy without entropy = -90.42126497 energy(sigma->0) = -90.40708625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8047819E-03 (-0.1408317E-04) number of electron 50.0000149 magnetization augmentation part 2.0410509 magnetization Broyden mixing: rms(total) = 0.20009E-02 rms(broyden)= 0.20006E-02 rms(prec ) = 0.25437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8763 6.4311 3.0146 2.3548 2.3548 1.0257 1.0257 1.1115 1.1115 1.2389 0.8696 0.9888 0.9888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2835.43807145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38229515 PAW double counting = 5746.98364316 -5685.53146863 entropy T*S EENTRO = 0.02128050 eigenvalues EBANDS = -563.39698004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40080167 eV energy without entropy = -90.42208217 energy(sigma->0) = -90.40789517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2382235E-03 (-0.7902262E-05) number of electron 50.0000149 magnetization augmentation part 2.0407572 magnetization Broyden mixing: rms(total) = 0.77885E-03 rms(broyden)= 0.77733E-03 rms(prec ) = 0.11072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9217 6.9391 3.4230 2.3434 2.3434 1.0347 1.0347 1.2531 1.2531 1.3633 1.1035 1.1035 0.8939 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2835.39593472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37973574 PAW double counting = 5747.40940980 -5685.95728725 entropy T*S EENTRO = 0.02126723 eigenvalues EBANDS = -563.43673033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40103989 eV energy without entropy = -90.42230712 energy(sigma->0) = -90.40812897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1391682E-03 (-0.1735942E-05) number of electron 50.0000149 magnetization augmentation part 2.0405624 magnetization Broyden mixing: rms(total) = 0.40150E-03 rms(broyden)= 0.40105E-03 rms(prec ) = 0.59285E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9348 7.2709 3.9182 2.6031 2.3296 1.6214 1.0395 1.0395 1.1787 1.1787 1.0949 1.0949 0.9567 0.8807 0.8807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2835.41084602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38079860 PAW double counting = 5748.38596003 -5686.93409615 entropy T*S EENTRO = 0.02124705 eigenvalues EBANDS = -563.42274221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40117906 eV energy without entropy = -90.42242611 energy(sigma->0) = -90.40826141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4429063E-04 (-0.5322156E-06) number of electron 50.0000149 magnetization augmentation part 2.0405742 magnetization Broyden mixing: rms(total) = 0.27763E-03 rms(broyden)= 0.27760E-03 rms(prec ) = 0.38466E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9606 7.5155 4.1825 2.4943 2.3001 1.6760 1.4816 1.4816 1.0409 1.0409 1.1726 1.1726 1.1291 0.9234 0.8991 0.8991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2835.39709313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38012724 PAW double counting = 5748.23691279 -5686.78484834 entropy T*S EENTRO = 0.02125503 eigenvalues EBANDS = -563.43607657 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40122335 eV energy without entropy = -90.42247838 energy(sigma->0) = -90.40830836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.3742349E-04 (-0.5790251E-06) number of electron 50.0000149 magnetization augmentation part 2.0406126 magnetization Broyden mixing: rms(total) = 0.30417E-03 rms(broyden)= 0.30405E-03 rms(prec ) = 0.38767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9662 7.7052 4.5230 2.7316 2.3462 2.3462 1.5035 1.1424 1.1424 1.0516 1.0516 1.0909 1.0909 0.9896 0.9896 0.8776 0.8776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2835.38978852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38002455 PAW double counting = 5747.76133793 -5686.30934258 entropy T*S EENTRO = 0.02126990 eigenvalues EBANDS = -563.44326169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40126077 eV energy without entropy = -90.42253067 energy(sigma->0) = -90.40835074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1105630E-04 (-0.1742567E-06) number of electron 50.0000149 magnetization augmentation part 2.0405947 magnetization Broyden mixing: rms(total) = 0.16972E-03 rms(broyden)= 0.16970E-03 rms(prec ) = 0.22185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9639 7.7310 4.7725 2.7578 2.5754 2.1797 1.7088 1.2820 1.2820 1.0373 1.0373 1.1553 1.1553 1.0242 1.0242 0.8858 0.8858 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2835.39326470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38032479 PAW double counting = 5747.72047256 -5686.26852482 entropy T*S EENTRO = 0.02126042 eigenvalues EBANDS = -563.44003972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40127183 eV energy without entropy = -90.42253225 energy(sigma->0) = -90.40835863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3239444E-05 (-0.3279122E-06) number of electron 50.0000149 magnetization augmentation part 2.0405947 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.94334844 -Hartree energ DENC = -2835.38714186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37991377 PAW double counting = 5747.54407426 -5686.09201061 entropy T*S EENTRO = 0.02124944 eigenvalues EBANDS = -563.44585969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40127507 eV energy without entropy = -90.42252450 energy(sigma->0) = -90.40835821 -------------------------------------------------------------------------------------------------------- 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 -79.7153 2 -79.6902 3 -79.6181 4 -79.6859 5 -93.0994 6 -93.0998 7 -92.9540 8 -92.8305 9 -39.6953 10 -39.6667 11 -39.6269 12 -39.6423 13 -39.4956 14 -39.6116 15 -39.7860 16 -39.7461 17 -39.8190 18 -43.9363 E-fermi : -5.7985 XC(G=0): -2.6637 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2192 2.00000 2 -24.0293 2.00000 3 -23.6642 2.00000 4 -23.3456 2.00000 5 -14.0853 2.00000 6 -13.3677 2.00000 7 -12.6505 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0.246E+02 0.217E+02 0.235E+02 0.227E-02 -.213E-03 0.140E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.63999 2.50411 4.89015 0.087038 0.006069 -0.033766 5.28962 4.83996 3.70808 0.016451 0.033381 -0.001147 3.19916 3.63089 6.88326 0.031988 0.012530 -0.020033 2.68009 6.17590 6.01145 0.346752 0.511788 -0.205769 3.28553 2.39460 5.80513 0.010582 0.092638 0.096885 5.86282 3.42181 4.30449 0.055239 0.035441 -0.057835 2.52962 5.09499 7.24058 -0.128057 -0.217013 0.261484 5.48780 6.47424 3.64029 0.077468 0.012014 -0.017000 3.35957 1.11822 6.56084 0.004531 -0.013852 0.029876 2.11260 2.42772 4.89849 -0.120266 -0.008883 -0.062720 6.49568 2.66809 3.19710 -0.000132 -0.066570 -0.053250 6.84570 3.71367 5.38472 -0.012110 0.000314 0.072666 1.06366 4.91861 7.41229 0.017909 -0.033442 0.023698 3.20464 5.57566 8.48170 -0.008156 0.004915 -0.064924 4.19536 7.09262 3.24430 -0.037327 0.010235 -0.047199 6.55653 6.83005 2.65458 -0.072091 -0.023919 0.045084 5.88452 7.01542 4.98145 -0.020837 -0.039947 0.007252 3.40797 6.82862 6.01169 -0.248982 -0.315699 0.026699 ----------------------------------------------------------------------------------- total drift: 0.023191 -0.002417 0.033727 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4012750671 eV energy without entropy= -90.4225245028 energy(sigma->0) = -90.40835821 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.980 0.005 4.219 2 1.234 2.973 0.005 4.213 3 1.236 2.972 0.005 4.213 4 1.244 2.947 0.010 4.201 5 0.672 0.960 0.309 1.941 6 0.670 0.961 0.310 1.942 7 0.674 0.963 0.303 1.940 8 0.686 0.978 0.204 1.868 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 162.284 User time (sec): 161.417 System time (sec): 0.868 Elapsed time (sec): 162.832 Maximum memory used (kb): 886376. Average memory used (kb): N/A Minor page faults: 155631 Major page faults: 0 Voluntary context switches: 4354