vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:05:46 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 0.471 0.226 0.490- 5 1.63 6 1.66 2 0.532 0.482 0.420- 6 1.63 8 1.70 3 0.326 0.357 0.674- 7 1.62 5 1.66 4 0.340 0.595 0.543- 18 1.00 7 1.69 8 2.06 5 0.332 0.223 0.575- 10 1.48 9 1.48 1 1.63 3 1.66 6 0.591 0.333 0.447- 11 1.49 12 1.49 2 1.63 1 1.66 7 0.288 0.514 0.681- 14 1.48 13 1.48 3 1.62 4 1.69 8 0.502 0.649 0.428- 16 1.48 17 1.49 15 1.58 2 1.70 4 2.06 9 0.327 0.102 0.660- 5 1.48 10 0.215 0.230 0.484- 5 1.48 11 0.649 0.279 0.321- 6 1.49 12 0.690 0.330 0.559- 6 1.49 13 0.142 0.539 0.675- 7 1.48 14 0.358 0.575 0.797- 7 1.48 15 0.406 0.775 0.435- 8 1.58 16 0.529 0.675 0.285- 8 1.48 17 0.601 0.697 0.529- 8 1.49 18 0.313 0.690 0.529- 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) 0.470902710 0.226133810 0.490189970 0.531554330 0.481925940 0.420353080 0.326096900 0.356642990 0.673729990 0.339565790 0.595115920 0.542586030 0.331733170 0.223369950 0.575015550 0.590769960 0.332609770 0.446956800 0.287578660 0.514181970 0.681103750 0.502081820 0.649435540 0.428020590 0.326855990 0.101660970 0.659809410 0.214883950 0.230297870 0.483795420 0.649481890 0.279240910 0.321214860 0.690115200 0.330421230 0.558536980 0.141582140 0.539478170 0.675150470 0.357990820 0.574865650 0.796589160 0.406062760 0.775056140 0.435140090 0.529236940 0.674956490 0.284749480 0.600787130 0.697036180 0.529076480 0.312805930 0.690088420 0.529039870 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) 0.47090271 0.22613381 0.49018997 0.53155433 0.48192594 0.42035308 0.32609690 0.35664299 0.67372999 0.33956579 0.59511592 0.54258603 0.33173317 0.22336995 0.57501555 0.59076996 0.33260977 0.44695680 0.28757866 0.51418197 0.68110375 0.50208182 0.64943554 0.42802059 0.32685599 0.10166097 0.65980941 0.21488395 0.23029787 0.48379542 0.64948189 0.27924091 0.32121486 0.69011520 0.33042123 0.55853698 0.14158214 0.53947817 0.67515047 0.35799082 0.57486565 0.79658916 0.40606276 0.77505614 0.43514009 0.52923694 0.67495649 0.28474948 0.60078713 0.69703618 0.52907648 0.31280593 0.69008842 0.52903987 position of ions in cartesian coordinates (Angst): 4.70902710 2.26133810 4.90189970 5.31554330 4.81925940 4.20353080 3.26096900 3.56642990 6.73729990 3.39565790 5.95115920 5.42586030 3.31733170 2.23369950 5.75015550 5.90769960 3.32609770 4.46956800 2.87578660 5.14181970 6.81103750 5.02081820 6.49435540 4.28020590 3.26855990 1.01660970 6.59809410 2.14883950 2.30297870 4.83795420 6.49481890 2.79240910 3.21214860 6.90115200 3.30421230 5.58536980 1.41582140 5.39478170 6.75150470 3.57990820 5.74865650 7.96589160 4.06062760 7.75056140 4.35140090 5.29236940 6.74956490 2.84749480 6.00787130 6.97036180 5.29076480 3.12805930 6.90088420 5.29039870 -------------------------------------------------------------------------------------------------------- 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 1346 Maximum index for augmentation-charges 4063 (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 : 632 total energy-change (2. order) : 0.3735731E+03 (-0.1430827E+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 = 1135.41130405 -Hartree energ DENC = -2927.55772767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62607923 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00201041 eigenvalues EBANDS = -267.62933895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.57312424 eV energy without entropy = 373.57513465 energy(sigma->0) = 373.57379437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3704234E+03 (-0.3581132E+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 = 1135.41130405 -Hartree energ DENC = -2927.55772767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62607923 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00577736 eigenvalues EBANDS = -638.06053922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.14971174 eV energy without entropy = 3.14393438 energy(sigma->0) = 3.14778595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.9740277E+02 (-0.9705611E+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 = 1135.41130405 -Hartree energ DENC = -2927.55772767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62607923 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01176452 eigenvalues EBANDS = -735.46930011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.25306199 eV energy without entropy = -94.26482651 energy(sigma->0) = -94.25698349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.4558019E+01 (-0.4546758E+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 = 1135.41130405 -Hartree energ DENC = -2927.55772767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62607923 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159768 eigenvalues EBANDS = -740.02715266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.81108138 eV energy without entropy = -98.82267906 energy(sigma->0) = -98.81494727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9862808E-01 (-0.9857516E-01) number of electron 50.0000071 magnetization augmentation part 2.6600338 magnetization Broyden mixing: rms(total) = 0.21905E+01 rms(broyden)= 0.21895E+01 rms(prec ) = 0.26935E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -2927.55772767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62607923 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159735 eigenvalues EBANDS = -740.12578041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.90970946 eV energy without entropy = -98.92130681 energy(sigma->0) = -98.91357525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8355971E+01 (-0.2861658E+01) number of electron 50.0000064 magnetization augmentation part 2.1144299 magnetization Broyden mixing: rms(total) = 0.11219E+01 rms(broyden)= 0.11215E+01 rms(prec ) = 0.12635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1973 1.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3026.31796608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.12671416 PAW double counting = 3067.75153596 -3006.08745575 entropy T*S EENTRO = 0.01626500 eigenvalues EBANDS = -638.08928718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55373866 eV energy without entropy = -90.57000365 energy(sigma->0) = -90.55916032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8893233E+00 (-0.1814780E+00) number of electron 50.0000063 magnetization augmentation part 2.0274018 magnetization Broyden mixing: rms(total) = 0.46931E+00 rms(broyden)= 0.46924E+00 rms(prec ) = 0.57878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 1.1342 1.4413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3052.62046658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.23418425 PAW double counting = 4627.33113315 -4565.78047850 entropy T*S EENTRO = 0.01385835 eigenvalues EBANDS = -612.88910127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66441536 eV energy without entropy = -89.67827371 energy(sigma->0) = -89.66903481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3945279E+00 (-0.6327771E-01) number of electron 50.0000063 magnetization augmentation part 2.0479385 magnetization Broyden mixing: rms(total) = 0.15435E+00 rms(broyden)= 0.15434E+00 rms(prec ) = 0.21865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 2.1441 1.1084 1.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3067.52137591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46571118 PAW double counting = 5325.14824126 -5263.59354372 entropy T*S EENTRO = 0.01200310 eigenvalues EBANDS = -598.82737863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26988749 eV energy without entropy = -89.28189058 energy(sigma->0) = -89.27388852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8241256E-01 (-0.1236158E-01) number of electron 50.0000063 magnetization augmentation part 2.0529356 magnetization Broyden mixing: rms(total) = 0.44890E-01 rms(broyden)= 0.44868E-01 rms(prec ) = 0.93960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 2.3685 1.1729 1.1729 1.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3082.38748587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38058106 PAW double counting = 5574.54664429 -5513.03502460 entropy T*S EENTRO = 0.01208701 eigenvalues EBANDS = -584.75073206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18747493 eV energy without entropy = -89.19956194 energy(sigma->0) = -89.19150393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1216016E-01 (-0.5351569E-02) number of electron 50.0000062 magnetization augmentation part 2.0403463 magnetization Broyden mixing: rms(total) = 0.35238E-01 rms(broyden)= 0.35223E-01 rms(prec ) = 0.62623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5638 2.3186 2.3186 0.9087 1.1364 1.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3091.55907616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77007487 PAW double counting = 5631.95934014 -5570.46848871 entropy T*S EENTRO = 0.01248463 eigenvalues EBANDS = -575.93610478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17531476 eV energy without entropy = -89.18779939 energy(sigma->0) = -89.17947631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1512395E-02 (-0.1281556E-02) number of electron 50.0000062 magnetization augmentation part 2.0465978 magnetization Broyden mixing: rms(total) = 0.12315E-01 rms(broyden)= 0.12308E-01 rms(prec ) = 0.34206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 2.6939 2.2781 0.9885 1.0405 1.1389 1.1389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3093.09251213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70417671 PAW double counting = 5566.31373175 -5504.78058411 entropy T*S EENTRO = 0.01240751 eigenvalues EBANDS = -574.38050214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17682716 eV energy without entropy = -89.18923467 energy(sigma->0) = -89.18096300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1599366E-02 (-0.3452826E-03) number of electron 50.0000062 magnetization augmentation part 2.0470987 magnetization Broyden mixing: rms(total) = 0.12888E-01 rms(broyden)= 0.12887E-01 rms(prec ) = 0.25147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6034 2.7448 2.7448 0.9320 1.2785 1.2785 1.1226 1.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3095.77403578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78564344 PAW double counting = 5570.83162029 -5509.29281235 entropy T*S EENTRO = 0.01246231 eigenvalues EBANDS = -571.78775967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17842652 eV energy without entropy = -89.19088883 energy(sigma->0) = -89.18258063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.6012020E-02 (-0.3546582E-03) number of electron 50.0000062 magnetization augmentation part 2.0449800 magnetization Broyden mixing: rms(total) = 0.78562E-02 rms(broyden)= 0.78519E-02 rms(prec ) = 0.13727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7057 3.8279 2.3409 2.3409 0.9263 1.1210 1.1210 0.9839 0.9839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3097.69461352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80333701 PAW double counting = 5565.42976547 -5503.88607556 entropy T*S EENTRO = 0.01260937 eigenvalues EBANDS = -569.89591656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18443854 eV energy without entropy = -89.19704792 energy(sigma->0) = -89.18864167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2492451E-02 (-0.8779992E-04) number of electron 50.0000062 magnetization augmentation part 2.0444670 magnetization Broyden mixing: rms(total) = 0.59092E-02 rms(broyden)= 0.59084E-02 rms(prec ) = 0.94507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7886 4.7140 2.4950 2.4182 1.2051 1.2051 0.9057 1.0413 1.0567 1.0567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3098.71047031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83308900 PAW double counting = 5572.61954840 -5511.07588267 entropy T*S EENTRO = 0.01258600 eigenvalues EBANDS = -568.91225666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18693099 eV energy without entropy = -89.19951699 energy(sigma->0) = -89.19112633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3068828E-02 (-0.1241685E-03) number of electron 50.0000062 magnetization augmentation part 2.0447973 magnetization Broyden mixing: rms(total) = 0.40099E-02 rms(broyden)= 0.40062E-02 rms(prec ) = 0.59858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7937 5.5019 2.6450 2.1659 1.4682 1.0475 1.0475 1.1466 1.1466 0.8839 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3098.93464605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82533945 PAW double counting = 5567.30933090 -5505.76630334 entropy T*S EENTRO = 0.01254207 eigenvalues EBANDS = -568.68271809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18999982 eV energy without entropy = -89.20254190 energy(sigma->0) = -89.19418051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9795143E-03 (-0.1486410E-04) number of electron 50.0000062 magnetization augmentation part 2.0451719 magnetization Broyden mixing: rms(total) = 0.26626E-02 rms(broyden)= 0.26622E-02 rms(prec ) = 0.40547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8937 6.1211 2.8132 2.3992 1.9621 1.0777 1.0777 0.9254 1.0771 1.0771 1.1501 1.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3098.85045119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81576787 PAW double counting = 5566.32088789 -5504.77676157 entropy T*S EENTRO = 0.01255579 eigenvalues EBANDS = -568.75943337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19097934 eV energy without entropy = -89.20353512 energy(sigma->0) = -89.19516460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.1210435E-02 (-0.2570569E-04) number of electron 50.0000062 magnetization augmentation part 2.0453718 magnetization Broyden mixing: rms(total) = 0.11943E-02 rms(broyden)= 0.11920E-02 rms(prec ) = 0.18975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9198 6.5680 3.1556 2.2897 2.2897 1.5037 1.0458 1.0458 1.1207 1.1207 0.9962 0.9962 0.9057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3098.89384704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81327678 PAW double counting = 5568.57692119 -5507.03306423 entropy T*S EENTRO = 0.01257225 eigenvalues EBANDS = -568.71450397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19218977 eV energy without entropy = -89.20476202 energy(sigma->0) = -89.19638052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4095371E-03 (-0.3728696E-05) number of electron 50.0000062 magnetization augmentation part 2.0452256 magnetization Broyden mixing: rms(total) = 0.81287E-03 rms(broyden)= 0.81266E-03 rms(prec ) = 0.11811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9612 7.1677 3.6185 2.5908 2.1864 1.0676 1.0676 1.3997 1.1151 1.1151 1.1423 1.1423 0.9216 0.9605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3098.88147334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81261532 PAW double counting = 5569.31096672 -5507.76762435 entropy T*S EENTRO = 0.01256929 eigenvalues EBANDS = -568.72610819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19259931 eV energy without entropy = -89.20516859 energy(sigma->0) = -89.19678907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1624735E-03 (-0.1999205E-05) number of electron 50.0000062 magnetization augmentation part 2.0451708 magnetization Broyden mixing: rms(total) = 0.35908E-03 rms(broyden)= 0.35864E-03 rms(prec ) = 0.54742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9875 7.2368 3.9362 2.5688 2.0180 1.8580 1.8580 1.0615 1.0615 1.1335 1.1335 0.9373 0.9455 1.0381 1.0381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3098.88933472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81290241 PAW double counting = 5569.61198093 -5508.06859471 entropy T*S EENTRO = 0.01256274 eigenvalues EBANDS = -568.71873367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19276178 eV energy without entropy = -89.20532452 energy(sigma->0) = -89.19694936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.1043383E-03 (-0.1606123E-05) number of electron 50.0000062 magnetization augmentation part 2.0451953 magnetization Broyden mixing: rms(total) = 0.50875E-03 rms(broyden)= 0.50854E-03 rms(prec ) = 0.65961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0134 7.6045 4.5794 2.7281 2.5374 2.0339 1.0619 1.0619 1.4791 1.0643 1.0643 1.0780 1.0780 0.9013 0.9647 0.9647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3098.87398693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81246738 PAW double counting = 5569.11910987 -5507.57560273 entropy T*S EENTRO = 0.01255772 eigenvalues EBANDS = -568.73386667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19286612 eV energy without entropy = -89.20542384 energy(sigma->0) = -89.19705203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1972983E-04 (-0.2852109E-06) number of electron 50.0000062 magnetization augmentation part 2.0451639 magnetization Broyden mixing: rms(total) = 0.36366E-03 rms(broyden)= 0.36364E-03 rms(prec ) = 0.46619E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9804 7.6940 4.6844 2.8236 2.5447 1.9612 1.4644 1.1625 1.1625 1.0715 1.0715 1.1236 1.1236 0.9135 0.9135 0.9856 0.9856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3098.87532981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81260645 PAW double counting = 5569.20902680 -5507.66558353 entropy T*S EENTRO = 0.01256074 eigenvalues EBANDS = -568.73262174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19288585 eV energy without entropy = -89.20544659 energy(sigma->0) = -89.19707276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.6581211E-05 (-0.4238853E-06) number of electron 50.0000062 magnetization augmentation part 2.0451639 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.41130405 -Hartree energ DENC = -3098.87889358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81273806 PAW double counting = 5569.24223315 -5507.69886974 entropy T*S EENTRO = 0.01256456 eigenvalues EBANDS = -568.72912013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19289243 eV energy without entropy = -89.20545699 energy(sigma->0) = -89.19708062 -------------------------------------------------------------------------------------------------------- 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 -79.5143 2 -78.9796 3 -80.1112 4 -80.9754 5 -93.2280 6 -92.7912 7 -93.7084 8 -92.7382 9 -39.8434 10 -39.7477 11 -39.3196 12 -39.3358 13 -40.2129 14 -40.2014 15 -38.7423 16 -38.9369 17 -39.2145 18 -44.4730 E-fermi : -5.0786 XC(G=0): -2.5875 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3918 2.00000 2 -24.2777 2.00000 3 -23.5920 2.00000 4 -22.8524 2.00000 5 -14.5464 2.00000 6 -13.4085 2.00000 7 -13.0924 2.00000 8 -11.8804 2.00000 9 -10.7222 2.00000 10 -10.3017 2.00000 11 -9.7532 2.00000 12 -9.3364 2.00000 13 -9.2081 2.00000 14 -8.8083 2.00000 15 -8.6206 2.00000 16 -8.3244 2.00000 17 -8.1937 2.00000 18 -7.5732 2.00000 19 -7.3385 2.00000 20 -7.0535 2.00000 21 -6.6656 2.00000 22 -6.4413 2.00000 23 -6.1569 2.00000 24 -5.5691 2.00286 25 -5.2425 1.98980 26 -0.0890 -0.00000 27 0.0137 -0.00000 28 0.1338 -0.00000 29 0.6557 0.00000 30 0.8647 0.00000 31 1.1695 0.00000 32 1.3305 0.00000 33 1.4109 0.00000 34 1.5620 0.00000 35 1.7048 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.3924 2.00000 2 -24.2781 2.00000 3 -23.5925 2.00000 4 -22.8529 2.00000 5 -14.5466 2.00000 6 -13.4090 2.00000 7 -13.0926 2.00000 8 -11.8811 2.00000 9 -10.7221 2.00000 10 -10.3016 2.00000 11 -9.7541 2.00000 12 -9.3367 2.00000 13 -9.2100 2.00000 14 -8.8075 2.00000 15 -8.6213 2.00000 16 -8.3248 2.00000 17 -8.1944 2.00000 18 -7.5737 2.00000 19 -7.3393 2.00000 20 -7.0551 2.00000 21 -6.6660 2.00000 22 -6.4432 2.00000 23 -6.1580 2.00000 24 -5.5700 2.00280 25 -5.2436 1.99242 26 -0.0432 -0.00000 27 0.1017 -0.00000 28 0.1926 -0.00000 29 0.6238 0.00000 30 0.7446 0.00000 31 1.0116 0.00000 32 1.1953 0.00000 33 1.3992 0.00000 34 1.5929 0.00000 35 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-477.02936 E(xc) -204.36838 -203.33562 -204.64660 -0.02087 -0.24093 -0.65848 Local -1403.87137 -3623.68202 -931.24198 140.20860 200.98015 1148.32068 n-local 13.39145 15.54907 15.41519 -2.73654 0.54894 2.48459 augment 8.07658 5.76225 8.23979 0.77994 0.22705 0.38048 Kinetic 760.11346 711.89685 768.17501 8.39564 5.44892 13.04343 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.5941012 -4.6662578 -1.3895678 0.8195666 0.0278251 -1.5733683 in kB -2.5540328 -7.4761724 -2.2263340 1.3130910 0.0445807 -2.5208150 external PRESSURE = -4.0855131 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1928924312 eV energy without entropy= -89.2054569930 energy(sigma->0) = -89.19708062 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.969 0.005 4.213 2 1.233 2.970 0.004 4.207 3 1.236 2.974 0.005 4.215 4 1.249 2.958 0.009 4.216 5 0.674 0.959 0.305 1.938 6 0.669 0.951 0.308 1.928 7 0.679 0.961 0.293 1.933 8 0.660 0.900 0.225 1.785 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.153 0.001 0.000 0.154 17 0.151 0.001 0.000 0.152 18 0.141 0.006 0.000 0.148 -------------------------------------------------- tot 9.15 15.65 1.16 25.96 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): 158.194 User time (sec): 156.866 System time (sec): 1.328 Elapsed time (sec): 158.483 Maximum memory used (kb): 888324. Average memory used (kb): N/A Minor page faults: 163412 Major page faults: 0 Voluntary context switches: 5524