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 00:32:03 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 0.468 0.237 0.478- 5 1.64 6 1.64 2 0.540 0.476 0.375- 6 1.64 8 1.65 3 0.331 0.375 0.664- 5 1.64 7 1.64 4 0.280 0.634 0.599- 18 0.98 7 1.65 5 0.330 0.243 0.566- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.594 0.332 0.431- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.265 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.531 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.324 0.121 0.651- 5 1.49 10 0.214 0.250 0.473- 5 1.49 11 0.665 0.261 0.322- 6 1.49 12 0.683 0.354 0.549- 6 1.49 13 0.120 0.496 0.737- 7 1.48 14 0.338 0.559 0.838- 7 1.49 15 0.391 0.681 0.356- 8 1.48 16 0.618 0.697 0.272- 8 1.49 17 0.578 0.691 0.512- 8 1.50 18 0.340 0.709 0.615- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.468119290 0.237223860 0.477800790 0.540390910 0.475557920 0.374844920 0.330633610 0.374979950 0.664216910 0.279509690 0.633847800 0.599465220 0.329571530 0.243310340 0.565911500 0.594372180 0.331905190 0.431486570 0.265333910 0.517244150 0.714725400 0.531103570 0.640021680 0.378630080 0.324354660 0.121186970 0.650848280 0.213523680 0.249629660 0.472521830 0.665252030 0.260626210 0.322024460 0.683031720 0.354150660 0.549263060 0.120153780 0.495858160 0.737194530 0.338423920 0.558706440 0.837519860 0.390528930 0.681168050 0.355863010 0.618267780 0.697164360 0.271929980 0.577553320 0.690998710 0.511822400 0.339961600 0.708937870 0.614989190 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) 0.46811929 0.23722386 0.47780079 0.54039091 0.47555792 0.37484492 0.33063361 0.37497995 0.66421691 0.27950969 0.63384780 0.59946522 0.32957153 0.24331034 0.56591150 0.59437218 0.33190519 0.43148657 0.26533391 0.51724415 0.71472540 0.53110357 0.64002168 0.37863008 0.32435466 0.12118697 0.65084828 0.21352368 0.24962966 0.47252183 0.66525203 0.26062621 0.32202446 0.68303172 0.35415066 0.54926306 0.12015378 0.49585816 0.73719453 0.33842392 0.55870644 0.83751986 0.39052893 0.68116805 0.35586301 0.61826778 0.69716436 0.27192998 0.57755332 0.69099871 0.51182240 0.33996160 0.70893787 0.61498919 position of ions in cartesian coordinates (Angst): 4.68119290 2.37223860 4.77800790 5.40390910 4.75557920 3.74844920 3.30633610 3.74979950 6.64216910 2.79509690 6.33847800 5.99465220 3.29571530 2.43310340 5.65911500 5.94372180 3.31905190 4.31486570 2.65333910 5.17244150 7.14725400 5.31103570 6.40021680 3.78630080 3.24354660 1.21186970 6.50848280 2.13523680 2.49629660 4.72521830 6.65252030 2.60626210 3.22024460 6.83031720 3.54150660 5.49263060 1.20153780 4.95858160 7.37194530 3.38423920 5.58706440 8.37519860 3.90528930 6.81168050 3.55863010 6.18267780 6.97164360 2.71929980 5.77553320 6.90998710 5.11822400 3.39961600 7.08937870 6.14989190 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 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 : 624 total energy-change (2. order) : 0.3679969E+03 (-0.1429501E+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 = 907.55472516 -Hartree energ DENC = -2701.90740417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91040225 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00324963 eigenvalues EBANDS = -270.28241695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.99687465 eV energy without entropy = 368.00012428 energy(sigma->0) = 367.99795786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3633103E+03 (-0.3485635E+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 = 907.55472516 -Hartree energ DENC = -2701.90740417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91040225 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00494932 eigenvalues EBANDS = -633.60087853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.68661202 eV energy without entropy = 4.68166270 energy(sigma->0) = 4.68496225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1001770E+03 (-0.9984270E+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 = 907.55472516 -Hartree energ DENC = -2701.90740417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91040225 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01819788 eigenvalues EBANDS = -733.79109827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.49035916 eV energy without entropy = -95.50855704 energy(sigma->0) = -95.49642512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4677798E+01 (-0.4666915E+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 = 907.55472516 -Hartree energ DENC = -2701.90740417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91040225 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02447431 eigenvalues EBANDS = -738.47517246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16815693 eV energy without entropy = -100.19263123 energy(sigma->0) = -100.17631503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9234269E-01 (-0.9230082E-01) number of electron 49.9999997 magnetization augmentation part 2.6704909 magnetization Broyden mixing: rms(total) = 0.22229E+01 rms(broyden)= 0.22218E+01 rms(prec ) = 0.27329E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2701.90740417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91040225 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02403009 eigenvalues EBANDS = -738.56707094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26049962 eV energy without entropy = -100.28452971 energy(sigma->0) = -100.26850965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8599370E+01 (-0.3088307E+01) number of electron 50.0000000 magnetization augmentation part 2.1101464 magnetization Broyden mixing: rms(total) = 0.11698E+01 rms(broyden)= 0.11694E+01 rms(prec ) = 0.13039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 1.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2804.88589130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64653613 PAW double counting = 3107.26654099 -3045.67977663 entropy T*S EENTRO = 0.02012280 eigenvalues EBANDS = -632.21853800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66112964 eV energy without entropy = -91.68125245 energy(sigma->0) = -91.66783724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8255489E+00 (-0.1825451E+00) number of electron 50.0000000 magnetization augmentation part 2.0224137 magnetization Broyden mixing: rms(total) = 0.48338E+00 rms(broyden)= 0.48331E+00 rms(prec ) = 0.59099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 1.1397 1.3838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2831.31133836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73931980 PAW double counting = 4740.04284573 -4678.57327663 entropy T*S EENTRO = 0.01892532 eigenvalues EBANDS = -606.94193295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83558075 eV energy without entropy = -90.85450607 energy(sigma->0) = -90.84188919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3875344E+00 (-0.5618061E-01) number of electron 49.9999999 magnetization augmentation part 2.0455453 magnetization Broyden mixing: rms(total) = 0.16844E+00 rms(broyden)= 0.16843E+00 rms(prec ) = 0.23079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.2038 1.1012 1.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2846.43440178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97457248 PAW double counting = 5451.50743906 -5390.04044085 entropy T*S EENTRO = 0.01816758 eigenvalues EBANDS = -592.66325916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44804632 eV energy without entropy = -90.46621391 energy(sigma->0) = -90.45410218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8973659E-01 (-0.1391227E-01) number of electron 49.9999999 magnetization augmentation part 2.0490711 magnetization Broyden mixing: rms(total) = 0.43405E-01 rms(broyden)= 0.43381E-01 rms(prec ) = 0.87361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5113 2.3665 1.1091 1.1091 1.4606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2862.70411342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01122902 PAW double counting = 5760.68502320 -5699.27403130 entropy T*S EENTRO = 0.01798213 eigenvalues EBANDS = -577.28427570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35830973 eV energy without entropy = -90.37629185 energy(sigma->0) = -90.36430377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6420652E-02 (-0.4759759E-02) number of electron 49.9999999 magnetization augmentation part 2.0380790 magnetization Broyden mixing: rms(total) = 0.32318E-01 rms(broyden)= 0.32304E-01 rms(prec ) = 0.55345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 2.2817 2.2817 0.9060 1.1159 1.1159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2871.63754383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38175017 PAW double counting = 5795.28761635 -5733.89078200 entropy T*S EENTRO = 0.01747133 eigenvalues EBANDS = -568.70027746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35188908 eV energy without entropy = -90.36936041 energy(sigma->0) = -90.35771285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3618938E-02 (-0.7242230E-03) number of electron 49.9999999 magnetization augmentation part 2.0401640 magnetization Broyden mixing: rms(total) = 0.14945E-01 rms(broyden)= 0.14943E-01 rms(prec ) = 0.33718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5490 2.6920 1.9523 1.0475 1.1444 1.2291 1.2291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2872.85582956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34026688 PAW double counting = 5743.73845482 -5682.30908712 entropy T*S EENTRO = 0.01739430 eigenvalues EBANDS = -567.47658369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35550801 eV energy without entropy = -90.37290232 energy(sigma->0) = -90.36130611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.3392458E-02 (-0.7319845E-03) number of electron 49.9999999 magnetization augmentation part 2.0445272 magnetization Broyden mixing: rms(total) = 0.13106E-01 rms(broyden)= 0.13096E-01 rms(prec ) = 0.23603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 2.6808 2.6032 0.9534 1.1389 1.1389 1.0939 1.0939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2875.31528303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40924163 PAW double counting = 5740.79340837 -5679.35022492 entropy T*S EENTRO = 0.01744928 eigenvalues EBANDS = -565.10336814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35890047 eV energy without entropy = -90.37634975 energy(sigma->0) = -90.36471690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2755951E-02 (-0.1461986E-03) number of electron 49.9999999 magnetization augmentation part 2.0436561 magnetization Broyden mixing: rms(total) = 0.79818E-02 rms(broyden)= 0.79807E-02 rms(prec ) = 0.15251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6684 3.4208 2.5024 2.1505 0.9333 1.0918 1.0918 1.0782 1.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2876.13696702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39021040 PAW double counting = 5720.40784758 -5658.96072047 entropy T*S EENTRO = 0.01727576 eigenvalues EBANDS = -564.26917902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36165642 eV energy without entropy = -90.37893219 energy(sigma->0) = -90.36741501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3082194E-02 (-0.1374665E-03) number of electron 49.9999999 magnetization augmentation part 2.0421990 magnetization Broyden mixing: rms(total) = 0.55937E-02 rms(broyden)= 0.55907E-02 rms(prec ) = 0.91456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7204 4.3976 2.4302 2.4302 1.1407 1.1407 1.0544 0.8851 1.0024 1.0024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2877.67609956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42996000 PAW double counting = 5733.04152545 -5671.59522764 entropy T*S EENTRO = 0.01714329 eigenvalues EBANDS = -562.77191650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36473862 eV energy without entropy = -90.38188190 energy(sigma->0) = -90.37045305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2372920E-02 (-0.4034060E-04) number of electron 49.9999999 magnetization augmentation part 2.0412209 magnetization Broyden mixing: rms(total) = 0.42483E-02 rms(broyden)= 0.42471E-02 rms(prec ) = 0.63521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7817 5.2302 2.6825 2.2814 1.4842 1.0641 1.0641 1.0854 1.0854 0.9197 0.9197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2878.19735626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44245814 PAW double counting = 5737.56558401 -5676.12236639 entropy T*S EENTRO = 0.01715306 eigenvalues EBANDS = -562.26246045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36711154 eV energy without entropy = -90.38426459 energy(sigma->0) = -90.37282922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1384818E-02 (-0.5924754E-04) number of electron 49.9999999 magnetization augmentation part 2.0429375 magnetization Broyden mixing: rms(total) = 0.30888E-02 rms(broyden)= 0.30853E-02 rms(prec ) = 0.44206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8804 5.8780 2.9571 2.6533 1.8136 1.0332 1.0332 1.1515 1.1515 1.2029 0.9260 0.8837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2878.10645799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42670102 PAW double counting = 5731.35145693 -5669.90414852 entropy T*S EENTRO = 0.01716885 eigenvalues EBANDS = -562.34309301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36849636 eV energy without entropy = -90.38566521 energy(sigma->0) = -90.37421931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 781 total energy-change (2. order) :-0.8932203E-03 (-0.1598756E-04) number of electron 49.9999999 magnetization augmentation part 2.0429881 magnetization Broyden mixing: rms(total) = 0.18796E-02 rms(broyden)= 0.18791E-02 rms(prec ) = 0.24313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8602 6.4327 3.0750 2.5029 2.0844 1.0260 1.0260 1.1326 1.1326 1.1081 0.9540 0.9540 0.8944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2878.18631091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42722360 PAW double counting = 5733.91874623 -5672.47177121 entropy T*S EENTRO = 0.01712224 eigenvalues EBANDS = -562.26427588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36938958 eV energy without entropy = -90.38651182 energy(sigma->0) = -90.37509699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1567636E-03 (-0.4034194E-05) number of electron 49.9999999 magnetization augmentation part 2.0427938 magnetization Broyden mixing: rms(total) = 0.10058E-02 rms(broyden)= 0.10053E-02 rms(prec ) = 0.13773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9113 6.6922 3.3580 2.4570 2.4570 1.5738 1.0275 1.0275 1.1507 1.1507 1.0791 1.0791 0.8972 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2878.15840112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42548311 PAW double counting = 5733.77881733 -5672.33182819 entropy T*S EENTRO = 0.01712169 eigenvalues EBANDS = -562.29061552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36954634 eV energy without entropy = -90.38666803 energy(sigma->0) = -90.37525357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 559 total energy-change (2. order) :-0.2072504E-03 (-0.3447361E-05) number of electron 49.9999999 magnetization augmentation part 2.0425096 magnetization Broyden mixing: rms(total) = 0.36258E-03 rms(broyden)= 0.36174E-03 rms(prec ) = 0.54529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9380 7.3501 4.0610 2.6398 2.2973 1.7041 1.0191 1.0191 1.1110 1.1110 1.0669 1.0669 0.9611 0.8625 0.8625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2878.15878673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42580371 PAW double counting = 5735.01258871 -5673.56583293 entropy T*S EENTRO = 0.01710812 eigenvalues EBANDS = -562.29051082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36975359 eV energy without entropy = -90.38686171 energy(sigma->0) = -90.37545630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3837184E-04 (-0.3285766E-06) number of electron 49.9999999 magnetization augmentation part 2.0424562 magnetization Broyden mixing: rms(total) = 0.42838E-03 rms(broyden)= 0.42830E-03 rms(prec ) = 0.56162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9590 7.5244 4.1271 2.6423 2.1637 2.1637 1.2143 1.2143 1.0593 1.0593 1.1977 1.1977 0.9771 0.9771 0.9488 0.9186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2878.15841615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42595507 PAW double counting = 5735.20325500 -5673.75664739 entropy T*S EENTRO = 0.01711005 eigenvalues EBANDS = -562.29092488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36979196 eV energy without entropy = -90.38690201 energy(sigma->0) = -90.37549531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.4649988E-04 (-0.5937971E-06) number of electron 49.9999999 magnetization augmentation part 2.0424173 magnetization Broyden mixing: rms(total) = 0.32507E-03 rms(broyden)= 0.32497E-03 rms(prec ) = 0.41609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9753 7.7374 4.5312 2.6384 2.6384 2.1826 1.6536 1.0382 1.0382 1.1461 1.1461 1.0978 1.0978 0.9441 0.9441 0.8856 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2878.15695102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42619705 PAW double counting = 5734.69604160 -5673.24958851 entropy T*S EENTRO = 0.01711713 eigenvalues EBANDS = -562.29253107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36983846 eV energy without entropy = -90.38695559 energy(sigma->0) = -90.37554417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1302624E-04 (-0.3563994E-06) number of electron 49.9999999 magnetization augmentation part 2.0425009 magnetization Broyden mixing: rms(total) = 0.25364E-03 rms(broyden)= 0.25354E-03 rms(prec ) = 0.31774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9488 7.7844 4.6558 2.7588 2.7588 2.2396 1.8295 1.0839 1.0839 1.0617 1.0617 1.0992 1.0992 0.9957 0.9957 0.8993 0.8993 0.8234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2878.13951032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42523963 PAW double counting = 5734.19047384 -5672.74381885 entropy T*S EENTRO = 0.01711577 eigenvalues EBANDS = -562.30922791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36985149 eV energy without entropy = -90.38696726 energy(sigma->0) = -90.37555675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2370191E-05 (-0.1845526E-06) number of electron 49.9999999 magnetization augmentation part 2.0425009 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.55472516 -Hartree energ DENC = -2878.13755097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42510323 PAW double counting = 5734.10656440 -5672.65987486 entropy T*S EENTRO = 0.01711312 eigenvalues EBANDS = -562.31108513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36985386 eV energy without entropy = -90.38696698 energy(sigma->0) = -90.37555823 -------------------------------------------------------------------------------------------------------- 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 -79.6312 2 -79.6451 3 -79.6590 4 -79.6907 5 -93.1159 6 -93.0584 7 -92.9979 8 -92.7189 9 -39.6707 10 -39.6340 11 -39.6107 12 -39.5777 13 -39.5790 14 -39.6735 15 -39.6367 16 -39.6352 17 -39.7365 18 -43.9731 E-fermi : -5.7409 XC(G=0): -2.6472 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2337 2.00000 2 -24.0049 2.00000 3 -23.6401 2.00000 4 -23.3118 2.00000 5 -14.0401 2.00000 6 -13.4195 2.00000 7 -12.5782 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0.135E+02 0.236E+02 0.332E+02 -.656E-03 0.106E-02 0.149E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68119 2.37224 4.77801 -0.018329 0.007717 -0.002771 5.40391 4.75558 3.74845 0.021987 0.049730 -0.049074 3.30634 3.74980 6.64217 0.004349 -0.013496 -0.013305 2.79510 6.33848 5.99465 0.157605 0.446579 -0.065124 3.29572 2.43310 5.65911 -0.008590 0.046326 0.017404 5.94372 3.31905 4.31487 0.025024 -0.039448 0.034046 2.65334 5.17244 7.14725 -0.032796 -0.219117 0.145895 5.31104 6.40022 3.78630 0.077434 -0.047502 -0.010708 3.24355 1.21187 6.50848 0.009311 0.008410 -0.014272 2.13524 2.49630 4.72522 0.007858 0.006921 0.021631 6.65252 2.60626 3.22024 -0.026804 0.000174 0.005728 6.83032 3.54151 5.49263 0.020103 0.039151 -0.006693 1.20154 4.95858 7.37195 -0.034394 -0.010228 0.032538 3.38424 5.58706 8.37520 -0.007236 -0.013679 0.049871 3.90529 6.81168 3.55863 -0.044776 0.051580 -0.070876 6.18268 6.97164 2.71930 0.036899 -0.011259 0.007581 5.77553 6.90999 5.11822 -0.016766 0.008418 -0.034170 3.39962 7.08938 6.14989 -0.170882 -0.310277 -0.047702 ----------------------------------------------------------------------------------- total drift: 0.001895 -0.015364 -0.001478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3698538582 eV energy without entropy= -90.3869669799 energy(sigma->0) = -90.37555823 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.971 0.005 4.214 2 1.232 2.980 0.005 4.216 3 1.234 2.977 0.005 4.216 4 1.244 2.948 0.010 4.203 5 0.671 0.955 0.306 1.932 6 0.671 0.958 0.309 1.938 7 0.674 0.966 0.304 1.943 8 0.687 0.978 0.204 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.900 User time (sec): 159.976 System time (sec): 0.924 Elapsed time (sec): 161.161 Maximum memory used (kb): 889868. Average memory used (kb): N/A Minor page faults: 177396 Major page faults: 0 Voluntary context switches: 2873