vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:27:53 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 0.472 0.217 0.494- 5 1.64 6 1.64 2 0.567 0.452 0.401- 6 1.64 8 1.64 3 0.323 0.349 0.678- 7 1.65 5 1.65 4 0.374 0.578 0.543- 7 1.64 8 1.65 5 0.334 0.216 0.583- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.606 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.336 0.097 0.672- 5 1.49 10 0.218 0.213 0.488- 5 1.49 11 0.659 0.229 0.325- 6 1.48 12 0.704 0.302 0.556- 6 1.49 13 0.154 0.540 0.659- 7 1.49 14 0.355 0.568 0.799- 7 1.49 15 0.319 0.903 0.424- 18 0.75 16 0.474 0.677 0.332- 8 1.48 17 0.615 0.665 0.534- 8 1.49 18 0.290 0.856 0.475- 15 0.75 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) 0.471979340 0.216967260 0.493933940 0.567327940 0.452318530 0.400576170 0.323259730 0.349485360 0.678329530 0.374043600 0.578461580 0.542674570 0.333896080 0.215538630 0.582627890 0.605664320 0.298656400 0.444503660 0.299243480 0.512216040 0.672673000 0.510112220 0.597744370 0.451750650 0.335847060 0.096807210 0.671845460 0.218345610 0.212986010 0.488496940 0.659440150 0.229246070 0.325068480 0.704396210 0.302353470 0.556227400 0.153779470 0.540459070 0.658765660 0.355181620 0.568493000 0.798647640 0.319402280 0.902753450 0.424308660 0.473845120 0.677223650 0.331785720 0.614671380 0.665123160 0.533791880 0.289650490 0.855684660 0.475050490 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) 0.47197934 0.21696726 0.49393394 0.56732794 0.45231853 0.40057617 0.32325973 0.34948536 0.67832953 0.37404360 0.57846158 0.54267457 0.33389608 0.21553863 0.58262789 0.60566432 0.29865640 0.44450366 0.29924348 0.51221604 0.67267300 0.51011222 0.59774437 0.45175065 0.33584706 0.09680721 0.67184546 0.21834561 0.21298601 0.48849694 0.65944015 0.22924607 0.32506848 0.70439621 0.30235347 0.55622740 0.15377947 0.54045907 0.65876566 0.35518162 0.56849300 0.79864764 0.31940228 0.90275345 0.42430866 0.47384512 0.67722365 0.33178572 0.61467138 0.66512316 0.53379188 0.28965049 0.85568466 0.47505049 position of ions in cartesian coordinates (Angst): 4.71979340 2.16967260 4.93933940 5.67327940 4.52318530 4.00576170 3.23259730 3.49485360 6.78329530 3.74043600 5.78461580 5.42674570 3.33896080 2.15538630 5.82627890 6.05664320 2.98656400 4.44503660 2.99243480 5.12216040 6.72673000 5.10112220 5.97744370 4.51750650 3.35847060 0.96807210 6.71845460 2.18345610 2.12986010 4.88496940 6.59440150 2.29246070 3.25068480 7.04396210 3.02353470 5.56227400 1.53779470 5.40459070 6.58765660 3.55181620 5.68493000 7.98647640 3.19402280 9.02753450 4.24308660 4.73845120 6.77223650 3.31785720 6.14671380 6.65123160 5.33791880 2.89650490 8.55684660 4.75050490 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4064 (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) : 0.3740642E+03 (-0.1428025E+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 = 1068.33836423 -Hartree energ DENC = -2860.00388217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04794748 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01924597 eigenvalues EBANDS = -267.06224791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.06424558 eV energy without entropy = 374.04499962 energy(sigma->0) = 374.05783026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708040E+03 (-0.3580511E+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 = 1068.33836423 -Hartree energ DENC = -2860.00388217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04794748 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145668 eigenvalues EBANDS = -637.84845734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.26024686 eV energy without entropy = 3.25879018 energy(sigma->0) = 3.25976130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9987661E+02 (-0.9954546E+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 = 1068.33836423 -Hartree energ DENC = -2860.00388217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04794748 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01463753 eigenvalues EBANDS = -737.73824546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.61636040 eV energy without entropy = -96.63099793 energy(sigma->0) = -96.62123957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4624749E+01 (-0.4614013E+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 = 1068.33836423 -Hartree energ DENC = -2860.00388217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04794748 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01848370 eigenvalues EBANDS = -742.36684068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24110946 eV energy without entropy = -101.25959315 energy(sigma->0) = -101.24727069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9154770E-01 (-0.9150735E-01) number of electron 49.9999988 magnetization augmentation part 2.6998326 magnetization Broyden mixing: rms(total) = 0.22677E+01 rms(broyden)= 0.22668E+01 rms(prec ) = 0.27710E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -2860.00388217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04794748 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01811409 eigenvalues EBANDS = -742.45801877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33265716 eV energy without entropy = -101.35077125 energy(sigma->0) = -101.33869519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8659593E+01 (-0.3092637E+01) number of electron 49.9999987 magnetization augmentation part 2.1311168 magnetization Broyden mixing: rms(total) = 0.11896E+01 rms(broyden)= 0.11893E+01 rms(prec ) = 0.13219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -2961.92118845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88422148 PAW double counting = 3154.14783183 -3092.53797417 entropy T*S EENTRO = 0.01811151 eigenvalues EBANDS = -637.23758214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67306452 eV energy without entropy = -92.69117603 energy(sigma->0) = -92.67910169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8653392E+00 (-0.1721360E+00) number of electron 49.9999988 magnetization augmentation part 2.0452580 magnetization Broyden mixing: rms(total) = 0.47928E+00 rms(broyden)= 0.47921E+00 rms(prec ) = 0.58293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1134 1.4383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -2988.22296257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06160936 PAW double counting = 4866.56363186 -4805.07764719 entropy T*S EENTRO = 0.01587525 eigenvalues EBANDS = -612.12174744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80772531 eV energy without entropy = -91.82360056 energy(sigma->0) = -91.81301706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3749721E+00 (-0.5423300E-01) number of electron 49.9999989 magnetization augmentation part 2.0640828 magnetization Broyden mixing: rms(total) = 0.16290E+00 rms(broyden)= 0.16289E+00 rms(prec ) = 0.22174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1949 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3003.80522219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36378546 PAW double counting = 5634.26968242 -5572.79526048 entropy T*S EENTRO = 0.01445840 eigenvalues EBANDS = -597.45371225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43275322 eV energy without entropy = -91.44721162 energy(sigma->0) = -91.43757269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8139577E-01 (-0.1312754E-01) number of electron 49.9999989 magnetization augmentation part 2.0663480 magnetization Broyden mixing: rms(total) = 0.42307E-01 rms(broyden)= 0.42286E-01 rms(prec ) = 0.85113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5743 2.4301 1.0968 1.0968 1.6735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3019.52819209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36738633 PAW double counting = 5935.81359458 -5874.39202055 entropy T*S EENTRO = 0.01443857 eigenvalues EBANDS = -582.60007972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35135745 eV energy without entropy = -91.36579603 energy(sigma->0) = -91.35617031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8261490E-02 (-0.4402092E-02) number of electron 49.9999989 magnetization augmentation part 2.0557624 magnetization Broyden mixing: rms(total) = 0.29927E-01 rms(broyden)= 0.29915E-01 rms(prec ) = 0.52933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6402 2.4699 2.4699 0.9466 1.1572 1.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3029.28197752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75068429 PAW double counting = 5948.28732481 -5886.88100812 entropy T*S EENTRO = 0.01483482 eigenvalues EBANDS = -573.20646968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34309596 eV energy without entropy = -91.35793079 energy(sigma->0) = -91.34804091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4274795E-02 (-0.1157165E-02) number of electron 49.9999989 magnetization augmentation part 2.0624620 magnetization Broyden mixing: rms(total) = 0.13043E-01 rms(broyden)= 0.13035E-01 rms(prec ) = 0.29182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6510 2.7890 1.9178 1.9178 0.9527 1.1644 1.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3030.59162027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66722611 PAW double counting = 5871.50416626 -5810.05272004 entropy T*S EENTRO = 0.01477382 eigenvalues EBANDS = -571.86271206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34737076 eV energy without entropy = -91.36214458 energy(sigma->0) = -91.35229537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3211767E-02 (-0.2838447E-03) number of electron 49.9999989 magnetization augmentation part 2.0630910 magnetization Broyden mixing: rms(total) = 0.10707E-01 rms(broyden)= 0.10706E-01 rms(prec ) = 0.19022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7654 3.5446 2.5481 1.9888 0.9930 0.9930 1.1451 1.1451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3033.58047769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76318930 PAW double counting = 5885.81203638 -5824.35654013 entropy T*S EENTRO = 0.01472736 eigenvalues EBANDS = -568.97703317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35058253 eV energy without entropy = -91.36530989 energy(sigma->0) = -91.35549165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3541418E-02 (-0.1146350E-03) number of electron 49.9999989 magnetization augmentation part 2.0613168 magnetization Broyden mixing: rms(total) = 0.45259E-02 rms(broyden)= 0.45240E-02 rms(prec ) = 0.90905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8361 4.2474 2.5394 2.1341 1.3988 0.9418 1.0755 1.1759 1.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3035.10038124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77332068 PAW double counting = 5884.18682455 -5822.73105158 entropy T*S EENTRO = 0.01477038 eigenvalues EBANDS = -567.47112216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35412394 eV energy without entropy = -91.36889432 energy(sigma->0) = -91.35904740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3343111E-02 (-0.7753784E-04) number of electron 49.9999989 magnetization augmentation part 2.0603422 magnetization Broyden mixing: rms(total) = 0.37984E-02 rms(broyden)= 0.37954E-02 rms(prec ) = 0.60301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8789 5.3040 2.6414 2.2903 1.3846 0.9213 1.1112 1.1112 1.0730 1.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3035.81039015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78367775 PAW double counting = 5891.85837043 -5830.40491786 entropy T*S EENTRO = 0.01481498 eigenvalues EBANDS = -566.77253763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35746705 eV energy without entropy = -91.37228203 energy(sigma->0) = -91.36240538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1252968E-02 (-0.1508571E-04) number of electron 49.9999989 magnetization augmentation part 2.0599612 magnetization Broyden mixing: rms(total) = 0.34743E-02 rms(broyden)= 0.34739E-02 rms(prec ) = 0.49404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9620 6.1188 2.8187 2.3608 1.8888 1.1700 1.1700 1.0952 1.0952 0.9511 0.9511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3035.98241132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78771066 PAW double counting = 5893.44408612 -5831.99160098 entropy T*S EENTRO = 0.01478924 eigenvalues EBANDS = -566.60480916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35872002 eV energy without entropy = -91.37350927 energy(sigma->0) = -91.36364977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.1433130E-02 (-0.3226886E-04) number of electron 49.9999989 magnetization augmentation part 2.0611049 magnetization Broyden mixing: rms(total) = 0.16142E-02 rms(broyden)= 0.16116E-02 rms(prec ) = 0.24176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0121 6.9029 3.1978 2.5375 2.0112 1.1551 1.1551 1.2319 0.9527 0.9527 1.0179 1.0179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3035.85446480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77420565 PAW double counting = 5887.10227073 -5825.64703163 entropy T*S EENTRO = 0.01476277 eigenvalues EBANDS = -566.72341129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36015315 eV energy without entropy = -91.37491592 energy(sigma->0) = -91.36507407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4326723E-03 (-0.5881873E-05) number of electron 49.9999989 magnetization augmentation part 2.0612952 magnetization Broyden mixing: rms(total) = 0.13572E-02 rms(broyden)= 0.13568E-02 rms(prec ) = 0.17619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0133 7.0217 3.4075 2.5360 2.3447 1.6201 0.9175 0.9916 0.9916 1.1149 1.1149 1.0495 1.0495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3035.84549076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77304117 PAW double counting = 5887.36893623 -5825.91391724 entropy T*S EENTRO = 0.01477553 eigenvalues EBANDS = -566.73144618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36058582 eV energy without entropy = -91.37536135 energy(sigma->0) = -91.36551100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2594699E-03 (-0.4362094E-05) number of electron 49.9999989 magnetization augmentation part 2.0610902 magnetization Broyden mixing: rms(total) = 0.84234E-03 rms(broyden)= 0.84185E-03 rms(prec ) = 0.10396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0532 7.3764 4.1946 2.6925 2.3782 1.7775 1.1677 1.1677 1.0880 1.0880 0.9179 0.9179 0.9627 0.9627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3035.82618166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77225089 PAW double counting = 5887.44379450 -5825.98903134 entropy T*S EENTRO = 0.01478151 eigenvalues EBANDS = -566.74997461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36084529 eV energy without entropy = -91.37562680 energy(sigma->0) = -91.36577246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.6308297E-04 (-0.7822138E-06) number of electron 49.9999989 magnetization augmentation part 2.0609284 magnetization Broyden mixing: rms(total) = 0.47086E-03 rms(broyden)= 0.47072E-03 rms(prec ) = 0.62022E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0282 7.5631 4.3167 2.7273 2.3978 1.8949 1.0273 1.0273 1.1685 1.1685 1.1048 1.1048 0.9737 0.9737 0.9470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3035.84077182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77344741 PAW double counting = 5888.49717085 -5827.04282308 entropy T*S EENTRO = 0.01478148 eigenvalues EBANDS = -566.73622863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36090838 eV energy without entropy = -91.37568985 energy(sigma->0) = -91.36583554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.3233479E-04 (-0.5440363E-06) number of electron 49.9999989 magnetization augmentation part 2.0608554 magnetization Broyden mixing: rms(total) = 0.19344E-03 rms(broyden)= 0.19313E-03 rms(prec ) = 0.27381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0586 7.8187 4.6937 2.7084 2.7084 1.9887 1.7838 1.0289 1.0289 1.0829 1.0829 1.0820 1.0820 0.9024 0.9434 0.9434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3035.84138732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77373365 PAW double counting = 5888.47177403 -5827.01750665 entropy T*S EENTRO = 0.01477731 eigenvalues EBANDS = -566.73584717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36094071 eV energy without entropy = -91.37571802 energy(sigma->0) = -91.36586648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1898049E-04 (-0.4390839E-06) number of electron 49.9999989 magnetization augmentation part 2.0608933 magnetization Broyden mixing: rms(total) = 0.26209E-03 rms(broyden)= 0.26197E-03 rms(prec ) = 0.32428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0276 7.9431 4.7993 2.7900 2.7900 2.1860 1.7884 1.0241 1.0241 1.1284 1.1284 0.9908 0.9908 1.0244 1.0244 0.9049 0.9049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3035.83309683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77328639 PAW double counting = 5888.35622201 -5826.90188709 entropy T*S EENTRO = 0.01477510 eigenvalues EBANDS = -566.74377469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36095969 eV energy without entropy = -91.37573479 energy(sigma->0) = -91.36588472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3127685E-05 (-0.7299109E-07) number of electron 49.9999989 magnetization augmentation part 2.0608933 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.33836423 -Hartree energ DENC = -3035.83370426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77332555 PAW double counting = 5888.39288811 -5826.93854521 entropy T*S EENTRO = 0.01477577 eigenvalues EBANDS = -566.74321821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36096282 eV energy without entropy = -91.37573859 energy(sigma->0) = -91.36588808 -------------------------------------------------------------------------------------------------------- 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 -79.6986 2 -79.7232 3 -79.7026 4 -79.7667 5 -93.1375 6 -93.1455 7 -93.1529 8 -93.1753 9 -39.6772 10 -39.6425 11 -39.7023 12 -39.6538 13 -39.6730 14 -39.6801 15 -40.4084 16 -39.7038 17 -39.6804 18 -40.4137 E-fermi : -5.7264 XC(G=0): -2.6009 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3218 2.00000 2 -23.8037 2.00000 3 -23.7904 2.00000 4 -23.2488 2.00000 5 -14.2940 2.00000 6 -13.1137 2.00000 7 -12.9991 2.00000 8 -11.0665 2.00000 9 -10.2828 2.00000 10 -9.6594 2.00000 11 -9.3943 2.00000 12 -9.1753 2.00000 13 -9.1397 2.00000 14 -9.0421 2.00000 15 -8.7995 2.00000 16 -8.4987 2.00000 17 -8.1242 2.00000 18 -7.6781 2.00000 19 -7.6412 2.00000 20 -7.1741 2.00000 21 -6.9637 2.00000 22 -6.8628 2.00000 23 -6.2186 2.00275 24 -6.1761 2.00661 25 -5.8884 1.98512 26 0.1847 0.00000 27 0.3872 0.00000 28 0.5155 0.00000 29 0.5692 0.00000 30 0.7508 0.00000 31 1.2937 0.00000 32 1.4082 0.00000 33 1.5019 0.00000 34 1.5591 0.00000 35 1.7693 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3223 2.00000 2 -23.8041 2.00000 3 -23.7909 2.00000 4 -23.2493 2.00000 5 -14.2943 2.00000 6 -13.1141 2.00000 7 -12.9993 2.00000 8 -11.0671 2.00000 9 -10.2811 2.00000 10 -9.6616 2.00000 11 -9.3941 2.00000 12 -9.1764 2.00000 13 -9.1405 2.00000 14 -9.0425 2.00000 15 -8.7997 2.00000 16 -8.4992 2.00000 17 -8.1248 2.00000 18 -7.6787 2.00000 19 -7.6423 2.00000 20 -7.1752 2.00000 21 -6.9644 2.00000 22 -6.8638 2.00000 23 -6.2162 2.00290 24 -6.1755 2.00668 25 -5.8959 2.00250 26 0.3058 0.00000 27 0.3369 0.00000 28 0.5617 0.00000 29 0.6826 0.00000 30 0.7332 0.00000 31 0.9612 0.00000 32 1.4065 0.00000 33 1.5180 0.00000 34 1.6759 0.00000 35 1.6993 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3609628198 eV energy without entropy= -91.3757385942 energy(sigma->0) = -91.36588808 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.217 2 1.236 2.973 0.005 4.214 3 1.238 2.968 0.005 4.211 4 1.235 2.976 0.005 4.216 5 0.672 0.954 0.304 1.931 6 0.672 0.956 0.306 1.934 7 0.673 0.957 0.307 1.937 8 0.672 0.954 0.303 1.929 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 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 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 159.322 User time (sec): 158.630 System time (sec): 0.692 Elapsed time (sec): 159.470 Maximum memory used (kb): 882232. Average memory used (kb): N/A Minor page faults: 129493 Major page faults: 0 Voluntary context switches: 2828