vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:51:06 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 0.470 0.218 0.482- 6 1.64 5 1.65 2 0.549 0.464 0.401- 8 1.64 6 1.64 3 0.334 0.355 0.673- 7 1.65 5 1.65 4 0.366 0.590 0.550- 7 1.65 8 1.66 5 0.332 0.225 0.572- 9 1.48 10 1.50 1 1.65 3 1.65 6 0.599 0.313 0.443- 11 1.48 12 1.50 2 1.64 1 1.64 7 0.297 0.516 0.680- 14 1.50 13 1.50 3 1.65 4 1.65 8 0.501 0.611 0.455- 16 1.48 17 1.49 2 1.64 4 1.66 9 0.328 0.106 0.660- 5 1.48 10 0.215 0.234 0.479- 5 1.50 11 0.663 0.251 0.324- 6 1.48 12 0.694 0.330 0.557- 6 1.50 13 0.149 0.536 0.677- 7 1.50 14 0.353 0.571 0.808- 7 1.50 15 0.345 0.811 0.418- 18 0.75 16 0.486 0.684 0.327- 8 1.48 17 0.601 0.680 0.542- 8 1.49 18 0.328 0.778 0.483- 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) 0.470491600 0.218084210 0.482238590 0.548959350 0.463934980 0.401185970 0.333640050 0.355164500 0.673398550 0.365864030 0.590071810 0.549749870 0.331803570 0.224957090 0.571691970 0.598790990 0.312988780 0.442723030 0.297385390 0.515579780 0.680424810 0.501175250 0.610768600 0.455003600 0.328424380 0.106184410 0.659852450 0.214748070 0.234085250 0.479038320 0.663380680 0.251291530 0.324105940 0.693839520 0.329605520 0.557129430 0.148615230 0.535922180 0.677434040 0.352685230 0.571064080 0.808074920 0.345376550 0.810765220 0.417915930 0.486393390 0.683831200 0.326940710 0.600862480 0.680178670 0.541518120 0.327650380 0.778040150 0.482631730 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) 0.47049160 0.21808421 0.48223859 0.54895935 0.46393498 0.40118597 0.33364005 0.35516450 0.67339855 0.36586403 0.59007181 0.54974987 0.33180357 0.22495709 0.57169197 0.59879099 0.31298878 0.44272303 0.29738539 0.51557978 0.68042481 0.50117525 0.61076860 0.45500360 0.32842438 0.10618441 0.65985245 0.21474807 0.23408525 0.47903832 0.66338068 0.25129153 0.32410594 0.69383952 0.32960552 0.55712943 0.14861523 0.53592218 0.67743404 0.35268523 0.57106408 0.80807492 0.34537655 0.81076522 0.41791593 0.48639339 0.68383120 0.32694071 0.60086248 0.68017867 0.54151812 0.32765038 0.77804015 0.48263173 position of ions in cartesian coordinates (Angst): 4.70491600 2.18084210 4.82238590 5.48959350 4.63934980 4.01185970 3.33640050 3.55164500 6.73398550 3.65864030 5.90071810 5.49749870 3.31803570 2.24957090 5.71691970 5.98790990 3.12988780 4.42723030 2.97385390 5.15579780 6.80424810 5.01175250 6.10768600 4.55003600 3.28424380 1.06184410 6.59852450 2.14748070 2.34085250 4.79038320 6.63380680 2.51291530 3.24105940 6.93839520 3.29605520 5.57129430 1.48615230 5.35922180 6.77434040 3.52685230 5.71064080 8.08074920 3.45376550 8.10765220 4.17915930 4.86393390 6.83831200 3.26940710 6.00862480 6.80178670 5.41518120 3.27650380 7.78040150 4.82631730 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1350 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3737092E+03 (-0.1430625E+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 = 1117.44900208 -Hartree energ DENC = -2909.15021531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34107517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00803292 eigenvalues EBANDS = -267.66348339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.70922947 eV energy without entropy = 373.70119655 energy(sigma->0) = 373.70655183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3699064E+03 (-0.3570592E+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 = 1117.44900208 -Hartree energ DENC = -2909.15021531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34107517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00463476 eigenvalues EBANDS = -637.56647385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.80284084 eV energy without entropy = 3.79820608 energy(sigma->0) = 3.80129592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1001776E+03 (-0.9983956E+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 = 1117.44900208 -Hartree energ DENC = -2909.15021531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34107517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01579127 eigenvalues EBANDS = -737.75518355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.37471234 eV energy without entropy = -96.39050362 energy(sigma->0) = -96.37997610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4335568E+01 (-0.4325363E+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 = 1117.44900208 -Hartree energ DENC = -2909.15021531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34107517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02146140 eigenvalues EBANDS = -742.09642127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.71027994 eV energy without entropy = -100.73174134 energy(sigma->0) = -100.71743374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8532002E-01 (-0.8528442E-01) number of electron 50.0000061 magnetization augmentation part 2.6933046 magnetization Broyden mixing: rms(total) = 0.22551E+01 rms(broyden)= 0.22542E+01 rms(prec ) = 0.27575E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -2909.15021531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34107517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02103029 eigenvalues EBANDS = -742.18131018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.79559996 eV energy without entropy = -100.81663025 energy(sigma->0) = -100.80261006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8557557E+01 (-0.3063287E+01) number of electron 50.0000052 magnetization augmentation part 2.1246724 magnetization Broyden mixing: rms(total) = 0.11799E+01 rms(broyden)= 0.11796E+01 rms(prec ) = 0.13125E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1872 1.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3010.62284565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.08235473 PAW double counting = 3135.52903658 -3073.89870968 entropy T*S EENTRO = 0.02245041 eigenvalues EBANDS = -637.43448305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.23804338 eV energy without entropy = -92.26049379 energy(sigma->0) = -92.24552685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8562430E+00 (-0.1650940E+00) number of electron 50.0000051 magnetization augmentation part 2.0384176 magnetization Broyden mixing: rms(total) = 0.48146E+00 rms(broyden)= 0.48140E+00 rms(prec ) = 0.58669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 1.1110 1.4399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3036.95354187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20821744 PAW double counting = 4814.74079940 -4753.22478953 entropy T*S EENTRO = 0.01866415 eigenvalues EBANDS = -612.25530325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38180038 eV energy without entropy = -91.40046454 energy(sigma->0) = -91.38802177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3823455E+00 (-0.5697889E-01) number of electron 50.0000051 magnetization augmentation part 2.0584027 magnetization Broyden mixing: rms(total) = 0.16220E+00 rms(broyden)= 0.16219E+00 rms(prec ) = 0.22296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.1773 1.1095 1.1095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3052.78011718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49597424 PAW double counting = 5569.22191342 -5507.71160302 entropy T*S EENTRO = 0.01586001 eigenvalues EBANDS = -597.32563564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99945489 eV energy without entropy = -91.01531490 energy(sigma->0) = -91.00474156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8507450E-01 (-0.1301629E-01) number of electron 50.0000051 magnetization augmentation part 2.0598790 magnetization Broyden mixing: rms(total) = 0.42965E-01 rms(broyden)= 0.42943E-01 rms(prec ) = 0.87364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5888 2.4757 1.0922 1.0922 1.6951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3068.76860916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48901198 PAW double counting = 5857.15748371 -5795.70175797 entropy T*S EENTRO = 0.01538904 eigenvalues EBANDS = -582.19005127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91438039 eV energy without entropy = -90.92976943 energy(sigma->0) = -90.91951007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1019466E-01 (-0.4874715E-02) number of electron 50.0000051 magnetization augmentation part 2.0492912 magnetization Broyden mixing: rms(total) = 0.31349E-01 rms(broyden)= 0.31336E-01 rms(prec ) = 0.54251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6214 2.4488 2.4488 0.9340 1.1377 1.1377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3079.23556699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90242057 PAW double counting = 5874.19885133 -5812.75823530 entropy T*S EENTRO = 0.01557225 eigenvalues EBANDS = -572.11138086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.90418573 eV energy without entropy = -90.91975797 energy(sigma->0) = -90.90937648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4455468E-02 (-0.1225357E-02) number of electron 50.0000051 magnetization augmentation part 2.0561411 magnetization Broyden mixing: rms(total) = 0.14041E-01 rms(broyden)= 0.14033E-01 rms(prec ) = 0.30320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6262 2.7129 2.2485 0.9314 1.1445 1.1445 1.5754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3080.19114600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79601381 PAW double counting = 5787.77221242 -5726.28585223 entropy T*S EENTRO = 0.01544820 eigenvalues EBANDS = -571.09947067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.90864120 eV energy without entropy = -90.92408940 energy(sigma->0) = -90.91379060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.3063331E-02 (-0.3624389E-03) number of electron 50.0000051 magnetization augmentation part 2.0582914 magnetization Broyden mixing: rms(total) = 0.14800E-01 rms(broyden)= 0.14798E-01 rms(prec ) = 0.23315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6923 3.1864 2.6697 1.7371 1.0143 1.0143 1.1123 1.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3082.88322003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87429694 PAW double counting = 5799.43085503 -5737.93681641 entropy T*S EENTRO = 0.01531056 eigenvalues EBANDS = -568.49628391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91170453 eV energy without entropy = -90.92701509 energy(sigma->0) = -90.91680805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3622161E-02 (-0.2549072E-03) number of electron 50.0000051 magnetization augmentation part 2.0542405 magnetization Broyden mixing: rms(total) = 0.56416E-02 rms(broyden)= 0.56348E-02 rms(prec ) = 0.10578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7516 4.0121 2.4398 2.2919 0.9542 1.0760 1.0760 1.0814 1.0814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3084.66250144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90396067 PAW double counting = 5804.98463609 -5743.49442606 entropy T*S EENTRO = 0.01535042 eigenvalues EBANDS = -566.74649966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91532669 eV energy without entropy = -90.93067711 energy(sigma->0) = -90.92044350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2413791E-02 (-0.6514767E-04) number of electron 50.0000051 magnetization augmentation part 2.0534210 magnetization Broyden mixing: rms(total) = 0.54281E-02 rms(broyden)= 0.54272E-02 rms(prec ) = 0.81360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8862 5.3424 2.6614 2.3308 1.4779 1.1095 1.1095 0.9250 1.0095 1.0095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3085.56074952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93020591 PAW double counting = 5816.34001780 -5754.85071802 entropy T*S EENTRO = 0.01535985 eigenvalues EBANDS = -565.87600978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91774048 eV energy without entropy = -90.93310033 energy(sigma->0) = -90.92286043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2833960E-02 (-0.3298295E-04) number of electron 50.0000051 magnetization augmentation part 2.0535421 magnetization Broyden mixing: rms(total) = 0.37154E-02 rms(broyden)= 0.37148E-02 rms(prec ) = 0.52091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9422 6.1769 2.7431 2.3231 2.0128 0.9357 0.9357 1.0935 1.0935 1.0537 1.0537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3085.81014400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92650198 PAW double counting = 5812.60323081 -5751.11550619 entropy T*S EENTRO = 0.01537449 eigenvalues EBANDS = -565.62418480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92057444 eV energy without entropy = -90.93594893 energy(sigma->0) = -90.92569927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1271249E-02 (-0.3701591E-04) number of electron 50.0000051 magnetization augmentation part 2.0552205 magnetization Broyden mixing: rms(total) = 0.23689E-02 rms(broyden)= 0.23666E-02 rms(prec ) = 0.32615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0212 6.7845 3.2016 2.6153 1.8607 1.4635 1.0831 1.0831 1.1409 1.1409 0.9296 0.9296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3085.62627502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90939664 PAW double counting = 5805.62029297 -5744.12946740 entropy T*S EENTRO = 0.01536231 eigenvalues EBANDS = -565.79530847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92184569 eV energy without entropy = -90.93720800 energy(sigma->0) = -90.92696646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.6543729E-03 (-0.9257538E-05) number of electron 50.0000051 magnetization augmentation part 2.0547952 magnetization Broyden mixing: rms(total) = 0.11001E-02 rms(broyden)= 0.10995E-02 rms(prec ) = 0.14438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0303 7.0888 3.5072 2.5932 2.2986 1.7712 1.0721 1.0721 1.1012 1.1012 0.9330 0.9330 0.8925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3085.68924573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91286069 PAW double counting = 5809.22806501 -5747.73835379 entropy T*S EENTRO = 0.01536879 eigenvalues EBANDS = -565.73534832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92250006 eV energy without entropy = -90.93786885 energy(sigma->0) = -90.92762299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2349773E-03 (-0.3311627E-05) number of electron 50.0000051 magnetization augmentation part 2.0546597 magnetization Broyden mixing: rms(total) = 0.61640E-03 rms(broyden)= 0.61624E-03 rms(prec ) = 0.79543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0258 7.3507 3.9921 2.4986 2.4986 1.7257 1.0962 1.0962 1.1164 1.1164 1.0413 1.0413 0.9118 0.8496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3085.63165696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91002663 PAW double counting = 5809.35091731 -5747.86101737 entropy T*S EENTRO = 0.01536635 eigenvalues EBANDS = -565.79052428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92273504 eV energy without entropy = -90.93810139 energy(sigma->0) = -90.92785716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5566026E-04 (-0.4350404E-06) number of electron 50.0000051 magnetization augmentation part 2.0546544 magnetization Broyden mixing: rms(total) = 0.33461E-03 rms(broyden)= 0.33449E-03 rms(prec ) = 0.44500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0324 7.6160 4.2530 2.5400 2.5400 1.1083 1.1083 1.3455 1.3455 1.3711 1.2076 1.2076 0.9523 0.9295 0.9295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3085.62166839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90948003 PAW double counting = 5809.24859321 -5747.75873954 entropy T*S EENTRO = 0.01536761 eigenvalues EBANDS = -565.79997690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92279070 eV energy without entropy = -90.93815831 energy(sigma->0) = -90.92791324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.4220958E-04 (-0.5409966E-06) number of electron 50.0000051 magnetization augmentation part 2.0546417 magnetization Broyden mixing: rms(total) = 0.26239E-03 rms(broyden)= 0.26225E-03 rms(prec ) = 0.34102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0677 7.8496 4.7349 2.6887 2.6887 1.9145 1.9145 1.1147 1.1147 1.1055 1.1055 1.0452 1.0452 0.9094 0.9094 0.8753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3085.62355524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90965339 PAW double counting = 5809.42712694 -5747.93736772 entropy T*S EENTRO = 0.01537273 eigenvalues EBANDS = -565.79821629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92283291 eV energy without entropy = -90.93820564 energy(sigma->0) = -90.92795715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1739858E-04 (-0.2316230E-06) number of electron 50.0000051 magnetization augmentation part 2.0546016 magnetization Broyden mixing: rms(total) = 0.20550E-03 rms(broyden)= 0.20546E-03 rms(prec ) = 0.25439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0466 7.9432 4.8911 2.9149 2.5301 2.1067 1.8772 1.2118 1.2118 1.0603 1.0603 1.1059 1.1059 0.9490 0.9490 0.9142 0.9142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3085.63370122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91041248 PAW double counting = 5809.89432772 -5748.40472237 entropy T*S EENTRO = 0.01537275 eigenvalues EBANDS = -565.78869295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92285031 eV energy without entropy = -90.93822306 energy(sigma->0) = -90.92797456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3627682E-05 (-0.1169230E-06) number of electron 50.0000051 magnetization augmentation part 2.0546016 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.44900208 -Hartree energ DENC = -3085.63756683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91067229 PAW double counting = 5809.96012142 -5748.47057114 entropy T*S EENTRO = 0.01536950 eigenvalues EBANDS = -565.78503245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92285393 eV energy without entropy = -90.93822343 energy(sigma->0) = -90.92797710 -------------------------------------------------------------------------------------------------------- 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 -79.6922 2 -79.6426 3 -79.7189 4 -79.6993 5 -93.1782 6 -93.1011 7 -93.2347 8 -93.1711 9 -39.6975 10 -39.7429 11 -39.6652 12 -39.6260 13 -39.6996 14 -39.6907 15 -40.3488 16 -39.6574 17 -39.6750 18 -40.5090 E-fermi : -5.7383 XC(G=0): -2.5762 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3094 2.00000 2 -23.7728 2.00000 3 -23.7615 2.00000 4 -23.2037 2.00000 5 -14.2457 2.00000 6 -13.0295 2.00000 7 -12.9958 2.00000 8 -11.0172 2.00000 9 -10.4998 2.00000 10 -9.9672 2.00000 11 -9.5937 2.00000 12 -9.2686 2.00000 13 -9.1678 2.00000 14 -8.9154 2.00000 15 -8.5122 2.00000 16 -8.4325 2.00000 17 -8.0159 2.00000 18 -7.6303 2.00000 19 -7.5598 2.00000 20 -7.1087 2.00000 21 -6.9094 2.00000 22 -6.6673 2.00000 23 -6.2127 2.00402 24 -6.1789 2.00786 25 -5.9011 1.98720 26 0.1613 0.00000 27 0.3373 0.00000 28 0.4363 0.00000 29 0.6078 0.00000 30 0.7817 0.00000 31 1.2901 0.00000 32 1.4411 0.00000 33 1.4964 0.00000 34 1.5533 0.00000 35 1.7493 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3098 2.00000 2 -23.7733 2.00000 3 -23.7620 2.00000 4 -23.2042 2.00000 5 -14.2459 2.00000 6 -13.0298 2.00000 7 -12.9962 2.00000 8 -11.0178 2.00000 9 -10.4990 2.00000 10 -9.9672 2.00000 11 -9.5950 2.00000 12 -9.2692 2.00000 13 -9.1689 2.00000 14 -8.9154 2.00000 15 -8.5123 2.00000 16 -8.4336 2.00000 17 -8.0163 2.00000 18 -7.6312 2.00000 19 -7.5607 2.00000 20 -7.1102 2.00000 21 -6.9106 2.00000 22 -6.6686 2.00000 23 -6.2094 2.00431 24 -6.1794 2.00779 25 -5.9071 2.00092 26 0.3032 0.00000 27 0.3709 0.00000 28 0.4654 0.00000 29 0.6522 0.00000 30 0.7352 0.00000 31 0.9419 0.00000 32 1.3619 0.00000 33 1.4923 0.00000 34 1.6441 0.00000 35 1.7298 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.358E+02 0.199E+03 0.712E+02 0.374E+02 -.219E+03 -.808E+02 -.168E+01 0.197E+02 0.978E+01 0.651E-04 -.590E-03 -.185E-03 -.110E+03 -.398E+02 0.172E+03 0.110E+03 0.405E+02 -.192E+03 0.617E+00 -.940E+00 0.198E+02 0.779E-04 0.634E-04 -.548E-03 0.604E+02 0.688E+02 -.192E+03 -.529E+02 -.753E+02 0.210E+03 -.760E+01 0.652E+01 -.183E+02 0.120E-03 -.309E-03 0.619E-03 0.952E+02 -.148E+03 -.169E+00 -.107E+03 0.158E+03 -.669E+01 0.118E+02 -.973E+01 0.684E+01 -.267E-03 0.468E-03 0.482E-04 0.122E+03 0.138E+03 -.870E+01 -.125E+03 -.140E+03 0.921E+01 0.257E+01 0.233E+01 -.403E+00 0.321E-03 0.251E-03 0.201E-03 -.174E+03 0.732E+02 0.372E+02 0.177E+03 -.734E+02 -.372E+02 -.309E+01 0.323E+00 0.120E-01 -.410E-03 0.799E-04 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2.24957 5.71692 0.141228 0.061066 0.107445 5.98791 3.12989 4.42723 0.141885 0.088854 -0.054181 2.97385 5.15580 6.80425 0.073325 0.107837 -0.114080 5.01175 6.10769 4.55004 -0.058603 -0.116295 0.149781 3.28424 1.06184 6.59852 -0.061695 -0.143956 -0.049892 2.14748 2.34085 4.79038 0.093007 -0.025271 0.063352 6.63381 2.51292 3.24106 0.007305 -0.008739 0.034994 6.93840 3.29606 5.57129 -0.083926 -0.179622 -0.005436 1.48615 5.35922 6.77434 0.243097 -0.023692 -0.136791 3.52685 5.71064 8.08075 0.024366 -0.098591 -0.186993 3.45377 8.10765 4.17916 -0.120489 0.482104 -0.149481 4.86393 6.83831 3.26941 -0.262324 0.047540 0.105394 6.00862 6.80179 5.41518 0.085610 -0.107399 -0.016079 3.27650 7.78040 4.82632 -0.285247 0.375024 0.078468 ----------------------------------------------------------------------------------- total drift: 0.023626 0.003365 -0.014919 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.9228539348 eV energy without entropy= -90.9382234301 energy(sigma->0) = -90.92797710 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.238 2.966 0.005 4.210 2 1.238 2.977 0.005 4.219 3 1.238 2.967 0.005 4.210 4 1.235 2.969 0.005 4.209 5 0.674 0.951 0.298 1.922 6 0.673 0.958 0.305 1.936 7 0.670 0.945 0.299 1.914 8 0.673 0.949 0.301 1.923 9 0.153 0.001 0.000 0.154 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.151 0.001 0.000 0.151 15 0.161 0.001 0.000 0.162 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.158 0.002 0.000 0.159 -------------------------------------------------- tot 9.17 15.69 1.22 26.08 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.296 User time (sec): 157.512 System time (sec): 0.784 Elapsed time (sec): 158.507 Maximum memory used (kb): 885512. Average memory used (kb): N/A Minor page faults: 153724 Major page faults: 0 Voluntary context switches: 2683